lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIKey: DLYHIJZSZUMFEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.4, ALogP 5.03, HBA 4, HBD 3, PSA 93.18, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: NUMKOHVVKQPEDY-JHZIWTGLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 737.93, ALogP 2.85, HBA 7, HBD 9, PSA 198.53, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(CSCc1ccccc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: SEGBBQOGKYETCG-QQCYDSABSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 828.05, ALogP 4.85, HBA 7, HBD 8, PSA 198.53, QED 0.03
Compound (SMILES): CCCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: LHOSCMCNLGTJKO-GBLCHEGLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 733.91, ALogP 3.72, HBA 6, HBD 8, PSA 198.53, QED 0.04
Compound (SMILES): CSCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: SYBBTHOCKLMQMZ-VXSTURBUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 751.95, ALogP 3.28, HBA 7, HBD 8, PSA 198.53, QED 0.04
Compound (SMILES): CC(C)(CO[N+](=O)[O-])C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NMEYTSAYEUBPIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.48, ALogP 3.27, HBA 6, HBD 2, PSA 106.39, QED 0.38
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: KENMZDPHYLZVEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.82, ALogP 5.37, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O
InChIKey: FIQGIOAELHTLHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 428.49, ALogP 0.83, HBA 8, HBD 3, PSA 137.03, QED 0.44
Compound (SMILES): O=c1[nH]cnc2c(CN3CC(CO)(CO)C3)c[nH]c12
InChIKey: YYJBQFBSERVXHQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: Ki = 0.229 nM (pChEMBL 9.640000343322754)
Descriptors: MW 264.28, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1
InChIKey: XUDKYQHQWBZMRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.29, ALogP 5.21, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Cl)cc1
InChIKey: PXLJHQVPKCBLFJ-UXHICEINSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.92, ALogP 4.31, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CBMYJHIOYJEBSB-GCXXXECGSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 292.46, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1N
InChIKey: LIDHNAZLMXVHBO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 328.46, ALogP 5.26, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KNVADAPHVNKTEP-CIGXQKLNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.56, ALogP 4.69, HBA 3, HBD 2, PSA 74.6, QED 0.73
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1[N+](=O)[O-]
InChIKey: UITHNGUMHJRZQS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.44, ALogP 5.58, HBA 5, HBD 0, PSA 74.49, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AWDRATDZQPNJFN-VAYUFCLWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C(=O)OC
InChIKey: PUOVJBZYXIARHB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 371.48, ALogP 5.46, HBA 5, HBD 0, PSA 57.65, QED 0.6
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 483.72, ALogP 4.43, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2nc3ccccc3s2)c(O)c(O)c1O
InChIKey: CYBLECRKSFPWGB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 protein by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 483.5, ALogP 5.67, HBA 8, HBD 3, PSA 116.95, QED 0.21
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: VYTMHGLYHLPDFE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 332.36, ALogP 3.94, HBA 5, HBD 0, PSA 76.12, QED 0.61
Compound (SMILES): CC(C)C(=O)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
InChIKey: CVVQMBDTMYUWTR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 protein by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.41, ALogP 4.67, HBA 6, HBD 3, PSA 104.06, QED 0.42
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2cccc3ccccc23)c(O)c(O)c1O
InChIKey: PZNPHSABNYIWKY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 protein by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.48, ALogP 6.21, HBA 6, HBD 3, PSA 104.06, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2OCc2ccccc2)cc1
InChIKey: OYLIDVYWZUSOSJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.41, ALogP 3.88, HBA 7, HBD 1, PSA 141.68, QED 0.42
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: YCFSTUHXSBUDTK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 412.45, ALogP 5.01, HBA 6, HBD 0, PSA 82.29, QED 0.31
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4onc(N)c34)cc2)c1
InChIKey: YRDYSQQOGNXODJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 505.55, ALogP 4.88, HBA 7, HBD 3, PSA 114.88, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: VGYASWDHSIVABN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH at pH 9
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.42, ALogP 4.92, HBA 5, HBD 1, PSA 93.29, QED 0.44
Compound (SMILES): COc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c1
InChIKey: XIDSPMAZIGCQNP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 532.61, ALogP 4.09, HBA 10, HBD 1, PSA 92.82, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIKey: FDPLIHXZXBGSNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 567.05, ALogP 4.74, HBA 10, HBD 1, PSA 92.82, QED 0.32
Compound (SMILES): CCCCOc1ccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)cc1
InChIKey: KPLCCFOGSKCZSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 574.69, ALogP 5.26, HBA 10, HBD 1, PSA 92.82, QED 0.25
Compound (SMILES): O=C(CO/N=[N+](\[O-])N1CCCC1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UTKJEOLRINOQLT-OHYPFYFLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.55, ALogP 3.33, HBA 6, HBD 2, PSA 104.92, QED 0.25
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: ZJRFZMRNTYZEFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.27, ALogP 5.48, HBA 4, HBD 3, PSA 93.18, QED 0.41
Compound (SMILES): CCc1c(C)nc(Oc2c(C)cc(C)cc2C)c(C)c1OC(CC)CC
InChIKey: CQDRMTZWDCKCMS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 355.52, ALogP 6.55, HBA 3, HBD 0, PSA 31.35, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(I)cc1
InChIKey: RCEYCDMWOXGTCK-RBUKOAKNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 573.35, ALogP 3.9, HBA 3, HBD 3, PSA 87.3, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: ORBLZICCCDMNSL-LEWJYISDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 475.51, ALogP 3.91, HBA 3, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GENAXTUPVYGABP-VQTJNVASSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.48, ALogP 3.6, HBA 3, HBD 3, PSA 87.3, QED 0.61
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: NFDWFYUVSMRVIT-VQTJNVASSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 493.55, ALogP 4.01, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: OTSDQTWQPMUEAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.84, ALogP 4.56, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: IDZXNZQRVWDXGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.84, ALogP 4.56, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): O=C1CC(c2ccccc2)c2c(ccc3cc(I)ccc23)O1
InChIKey: XZVXPALQXOBYFD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 400.21, ALogP 4.89, HBA 2, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PPDRAKVBMOGGQJ-RBUKOAKNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.54, ALogP 1.94, HBA 5, HBD 4, PSA 147.46, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: OFHCZEICIQTTAI-VQTJNVASSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 525.55, ALogP 2.7, HBA 5, HBD 3, PSA 121.44, QED 0.51
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C(=O)O
InChIKey: FQKJPPKBZYSFOV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 5.37, HBA 4, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1N(C)C
InChIKey: FKKBPZNHBQHYDP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.51, ALogP 5.74, HBA 4, HBD 0, PSA 34.59, QED 0.63
Compound (SMILES): Cc1ccc2c3c(ccc2c1)OC(=O)CC3c1cccc(C(N)=O)c1
InChIKey: LCCVSUCWEOARCV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.37, ALogP 3.69, HBA 3, HBD 1, PSA 69.39, QED 0.58
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1Br
InChIKey: VYPZVFUGDZYLDK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 392.34, ALogP 6.44, HBA 3, HBD 0, PSA 31.35, QED 0.57
Compound (SMILES): Cc1ccc2c3c(ccc2c1)OC(=O)CC3c1cccc(C#N)c1
InChIKey: BKNXFYKRNIJWPK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 313.36, ALogP 4.46, HBA 3, HBD 0, PSA 50.09, QED 0.49
Compound (SMILES): CCC(CC)Oc1c(C)c(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: RZROJZBUEHSKIG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 341.5, ALogP 6.29, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): Cc1cccc(C2CC(=O)Oc3ccc4cc(C)ccc4c32)c1
InChIKey: UOLWCOILHIFXLL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.37, ALogP 4.9, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CC(C)c1ccc(CN[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: OSMDZUZOJFHZGW-PKTZIBPZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 475.56, ALogP 4.78, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): Cc1ccc2c3c(ccc2c1)OC(=O)CC3c1cccc(Br)c1
InChIKey: RONRUDAQDXRSEN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.24, ALogP 5.35, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(C(F)(F)F)cc1
InChIKey: PYNYAHGVIOWLKL-UXHICEINSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.47, ALogP 4.67, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): Cc1ccc2c3c(ccc2c1)OC(=O)CC3c1ccc(C)c(F)c1
InChIKey: HZQHCHRHQORNHB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 320.36, ALogP 5.04, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2CC(=O)Oc3ccc4cc(C)ccc4c32)cc1
InChIKey: FFMUDELSZJEJKF-GOSISDBHSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.37, ALogP 4.9, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(OC(F)(F)F)cc1
InChIKey: OZTUJYXOIWFMIB-UXHICEINSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 517.47, ALogP 4.55, HBA 4, HBD 3, PSA 79.46, QED 0.45
Compound (SMILES): Fc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: VCOAOUSBGWYYLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.84, ALogP 4.56, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4)ncnc32)cc1
InChIKey: CJUDGRBWGJRKTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.84, ALogP 4.56, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: OVHPQIOWPGMWFS-RBUKOAKNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 541.55, ALogP 1.52, HBA 6, HBD 5, PSA 173.48, QED 0.33
Compound (SMILES): c1ccc(C(C2=NCCO2)(c2ccccc2)c2ccccc2)cc1
InChIKey: PHFOYYZFWZIUBU-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.4, ALogP 4.45, HBA 2, HBD 0, PSA 21.59, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)cc1
InChIKey: VZVLCXRPEZHWGK-LOSJGSFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 651.71, ALogP 3.46, HBA 6, HBD 5, PSA 176.56, QED 0.28
Compound (SMILES): C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
InChIKey: MXYATHGRPJZBNA-KRFUXDQASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: GMLDZDDTZKXJLU-JKSUJKDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 400.43, ALogP 3.02, HBA 7, HBD 0, PSA 72.45, QED 0.66
Compound (SMILES): COC(=O)c1c(C)cc(O)cc1O
InChIKey: NCCWCZLEACWJIN-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 182.18, ALogP 1.19, HBA 4, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1(C)C(=O)O
InChIKey: OEMFBCQMOLVLCR-YYLQXJDASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of lipoxygenase 5 product formation from endogenous substrate in Calcium and ionophore-stimulated polymorphonuclear leukocyte
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 496.73, ALogP 7.58, HBA 3, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: QDKLRKZQSOQWJQ-AKAMJVKKSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant full-length His6-tagged human P300 expressed in Baculovirus-infected Sf21 cells using histone as substrate after 10 mins in presence of [3H]-acetyl-CoA by autoradiographic analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 602.81, ALogP 8.91, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OMMOSRLIFSCDBL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1
InChIKey: KJGPBYUQZLUKLL-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 8998 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1O
InChIKey: BYNYZQQDQIQLSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma-LBD expressed in human L02 cells co-expressing pGL3-SV40-GAL4 after 24 hrs by luciferase reporter gene based transactivation assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O
InChIKey: DXYUAIFZCFRPTH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 675.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FMIMFCRXYXVFTA-FUAOEXFOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12
InChIKey: KNJNBKINYHZUGC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HEK293 cells cotransfected with PPREx4-TK-luc assessed as activation of luciferase activity measured after 48 hrs by transactivation assay
Measurement: EC50 = 22340 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.25, ALogP 2.89, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-KDQGZELNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate release from glucose-1-phosphate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: CLXXRDCPKAFZFM-NLNDANQGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 556.78, ALogP 7.51, HBA 4, HBD 2, PSA 100.9, QED 0.27
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: XYSNCRDONRILQT-MQCXLNOWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 570.81, ALogP 7.9, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3
InChIKey: ZAALQOFZFANFTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.37, ALogP 2.56, HBA 6, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
InChIKey: HYBRYAPKQCZIAE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Competitive inhibition of CYP2D6 (unknown origin) using dextromethorphan substrate
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 369.42, ALogP 2.85, HBA 6, HBD 0, PSA 57.23, QED 0.81
Compound (SMILES): CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)O[C@@H]3O)[C@H](C)CC[C@@]12C
InChIKey: LVSCWEDTMWAASP-KXAOQFNBSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase using HMG-CoA as substrate by spectrophotometry in presence of NADPH
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.46, ALogP 4.37, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: ZZTYPLSBNNGEIS-OPAXANQDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-KRWDZBQOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: AEQDJSLRWYMAQI-KRWDZBQOSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 22.78 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C(=O)N2
InChIKey: RBHHFEVQQLPYEF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 265.32, ALogP 2.79, HBA 3, HBD 1, PSA 57.82, QED 0.86
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CC(=O)N2
InChIKey: GZFFRQWEGGGTLG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 237.26, ALogP 2.06, HBA 3, HBD 1, PSA 57.82, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIKey: XIOGJRJKCCIQNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 460.62, ALogP 5.42, HBA 5, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SDQCGYICPSEQGF-KMSCUOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from MC4R
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 835.97, ALogP -0.38, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(O)c1
InChIKey: RADQAFQERVHJIF-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 462.55, ALogP 2.46, HBA 6, HBD 4, PSA 102.26, QED 0.56
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccccn1)CC2
InChIKey: ALWYLDGQXRIBHM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 471.6, ALogP 5.4, HBA 5, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: WWTXVMIWFBVHQA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.6, ALogP 5.4, HBA 5, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIKey: IRDUJBOZWQOVPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.58, ALogP 5.39, HBA 4, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CCN3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FVYCZVOQAJZLBF-SFHVURJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.55, ALogP 2.81, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1
InChIKey: OCSFKRCNTJAHRX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.43, ALogP 3.66, HBA 6, HBD 0, PSA 52.83, QED 0.65
Compound (SMILES): Brc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1
InChIKey: IWCKJSOBOIUYSP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.34, ALogP 5.38, HBA 5, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1
InChIKey: AQVFETGXIRKVAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.76, ALogP 4.19, HBA 5, HBD 1, PSA 77.83, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1
InChIKey: QEKJEYIXQCJHHA-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: FVIRTVGXWNRAMY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.06, ALogP 6.66, HBA 4, HBD 0, PSA 42.01, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CCN(C)C)nc(-c3ccc(C)o3)n2)n1
InChIKey: AACWUFIIMOHGSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.44, ALogP 2.74, HBA 7, HBD 1, PSA 89.08, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UKJYWRYJTVYJRZ-ISULXFBGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: In vitro inhibition of [3H]-NT binding to human striatal Neurotensin receptor 1
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1690.97
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAAYMUFGVDVSAW-GOSISDBHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.55, ALogP 2.67, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAAYMUFGVDVSAW-SFHVURJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 437.55, ALogP 2.67, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): CCN(CC)[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
InChIKey: RZWNFRXLFHITKC-IBGZPJMESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 451.58, ALogP 3.2, HBA 8, HBD 1, PSA 92.32, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cc2F)c1
InChIKey: UHZUYRNSOCKOAW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.45, ALogP 3.22, HBA 6, HBD 2, PSA 110.52, QED 0.44
Compound (SMILES): COc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CCN3CCOCC3)c2c1
InChIKey: AMKZZDIDSQZZBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1
InChIKey: TXKIESIEWNDVGJ-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIKey: CSMSBZWRUZAKQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 475.03, ALogP 6.65, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IRIFESWSRQBRPW-CKWXOEDFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1092.15
Compound (SMILES): CCN[C@@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
InChIKey: KMMAIJQUGOQJIO-QGZVFWFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.52, ALogP 2.47, HBA 8, HBD 2, PSA 101.11, QED 0.6
Compound (SMILES): CCN[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
InChIKey: KMMAIJQUGOQJIO-KRWDZBQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.52, ALogP 2.47, HBA 8, HBD 2, PSA 101.11, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](OC(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: KGHBKXALSJLZKK-SFHVURJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.53, ALogP 3.29, HBA 8, HBD 1, PSA 98.31, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3c2=O)cc1
InChIKey: BMNQZQLFLYGSKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 482.42, ALogP 3.49, HBA 6, HBD 2, PSA 114.18, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(C(F)(F)F)cc4)cc3c2=O)cc1
InChIKey: VTTPLBXIWFSZRK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 482.42, ALogP 3.49, HBA 6, HBD 2, PSA 114.18, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C#CCn4ccnc4)cc3c2=O)cc1
InChIKey: XOJGZFAHUIZIPI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.4, ALogP 2.39, HBA 6, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: MCVSUAXKBBAXPV-RDGDOILBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 476.57, ALogP 2.76, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WHVZIWQDQZCJNA-CKOLPEQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 36.94 nM (pChEMBL 7.429999828338623)
Descriptors: MW 546.62, ALogP -1.33, HBA 10, HBD 7, PSA 172.18, QED 0.23
Compound (SMILES): O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WHVZIWQDQZCJNA-GTJAIGCRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 546.62, ALogP -1.33, HBA 10, HBD 7, PSA 172.18, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWOMHJBSXPGKKS-REAJPLCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1078.12
Compound (SMILES): COc1cccc(-c2oc3ccccc3c(=O)c2O)c1
InChIKey: GYLGASXCHFNKHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(Cl)c4)cc3c2=O)cc1
InChIKey: HQHAWMIMHSUVQD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 448.87, ALogP 3.12, HBA 6, HBD 2, PSA 114.18, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(F)c4)cc3c2=O)cc1
InChIKey: IEQLIMOSLUGHGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 432.41, ALogP 2.61, HBA 6, HBD 2, PSA 114.18, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccccc4)cc3c2=O)cc1
InChIKey: PUJZVNVUMWERAI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.42, ALogP 2.47, HBA 6, HBD 2, PSA 114.18, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
InChIKey: GYOWORZEZSLHIN-NATPVWCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 956.16, ALogP 3, HBA 9, HBD 8, PSA 248.16, QED 0.05