lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: OIMACDRJUANHTJ-XPWFQUROSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Ability to inhibit the rat muscle adenylate kinase (AK II) isozyme in competition with the ATP varied
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 916.37, ALogP -2.33, HBA 27, HBD 11, PSA 480.5, QED 0.05
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc3[nH]c(C(=O)O)cc3c2Cl)ccc1O
InChIKey: FWMUQGROYMTIHF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Efficacy against TRAF-beta-1 reporter cells
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 380.23, ALogP 5.79, HBA 3, HBD 3, PSA 82.55, QED 0.53
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3c(c2Br)CC(C(=O)O)C3)ccc1O
InChIKey: MOWQUCJYYNNJGX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Efficacy against TRAF-beta-1 reporter cells
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 470.16, ALogP 5.63, HBA 3, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XBIRPUDVQBQYMW-XXIQNXCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 479.61, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): [O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-OAHLLOKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: KDTOFBBEOQAFNT-JPJJPTBZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 339.44, ALogP 2.11, HBA 4, HBD 1, PSA 68.33, QED 0.93
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: NPGOHWLZQOXOMP-ZYJMRSDMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 357.48, ALogP 2.02, HBA 5, HBD 1, PSA 68.33, QED 0.91
Compound (SMILES): Oc1ccc(O)c2ccccc12
InChIKey: PCILLCXFKWDRMK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse recombinant TDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 160.17, ALogP 2.25, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: YFJAYVOBHGFBTE-FQKOOVENSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 343.4, ALogP 1.66, HBA 4, HBD 1, PSA 68.33, QED 0.92
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-XRHWURSXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor after 1 hr by competitive binding assay
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-MFVUMRCOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1024.2
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: RZIOHTDLDUFVCW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 290.23, ALogP -0.06, HBA 5, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)N=C1C
InChIKey: XFQMYSAHDUHJKA-GZTJUZNOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 < 1562.5 nM (pChEMBL 5.806000232696533)
Descriptors: MW 423.43, ALogP 2.73, HBA 7, HBD 3, PSA 130.23, QED 0.48
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HUAMIBCEKZFYST-BCLKUREPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 845.96, ALogP -1.14, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-KSEFKAEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1134.25
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O
InChIKey: NGYGGBLAVBSGBJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCC(F)CC1.O=C(O)C(F)(F)F
InChIKey: ITRPCOIXGITOPC-NRGKXMCZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.46, ALogP 2.44, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: BXNMTOQRYBFHNZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.39, ALogP 2.47, HBA 6, HBD 2, PSA 86.19, QED 0.76
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: IGKYKALCCDIEDH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone from human estrogen receptor by fluorescence binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 369.51, ALogP 6.01, HBA 3, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)c(Cl)cc2CC1
InChIKey: NVVFACNDFFNYNI-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 dopamine receptor by radioligand binding assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cn1cnc2cc(-c3c(-c4ccccn4)nn4c3CCC4)ccc21
InChIKey: RNFBTGRBXWLYBS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIKey: VRGIPALWMYWNEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone induced GR transactivation of MMTV luciferase in HeLa cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 433.59, ALogP 7.06, HBA 3, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4c(c2)ncn4CCCOC2CCCCO2)CCC3)n1
InChIKey: FEZFMQOPZJEIEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 457.58, ALogP 5.15, HBA 7, HBD 0, PSA 66.99, QED 0.36
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4c(c2)ncn4CCCOC2CCCCO2)CCC3)nc1
InChIKey: VTPAYYPWGCIXCD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 443.55, ALogP 4.84, HBA 7, HBD 0, PSA 66.99, QED 0.38
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)cc2CO)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: WBOJZWJAAZJUPQ-DGBZGGMNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 387.46, ALogP 1.55, HBA 5, HBD 2, PSA 88.56, QED 0.81
Compound (SMILES): C[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HGUDCSBIBQSBGQ-BQAIUKQQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 463.61, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): CC(C)(CCCN1CCCC(c2cnco2)C1)S(=O)(=O)c1ccccc1
InChIKey: VZHJJBFDOPZNIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1B receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.52, ALogP 3.89, HBA 5, HBD 0, PSA 63.41, QED 0.73
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)O)c(O)c2c1
InChIKey: BFJBLHQIHXGRDD-VQCVYIJISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of MgCl2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 373.27, ALogP 1.05, HBA 8, HBD 5, PSA 182.32, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(=O)O
InChIKey: VVKBKPBAKDXLOT-UEJOTSENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1212.37
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4[nH]cnc4c2)CCC3)n1
InChIKey: YIACYWZAPISCDQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.38, ALogP 3.74, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(C)c4c2)CCC3)n1
InChIKey: SXNCFFITOIFUMU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 329.41, ALogP 3.75, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-NRSPTQNISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): OCCCn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: SYCWRTUPLPDKDX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.43, ALogP 3.29, HBA 6, HBD 1, PSA 68.76, QED 0.59
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN(C)C)c4c2)CCC3)n1
InChIKey: OSOLSDDKICGWFS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.53, ALogP 4.17, HBA 6, HBD 0, PSA 51.77, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIKey: QUCQEUCGKKTEBI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4cc(O)cc(O)c4)oc3cc2O1
InChIKey: HMTMYIWMPJSCAZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YVTJSNCUSIOECZ-RKZZBMIESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.83
Compound (SMILES): Cc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc(=O)n1C.O=C(O)C(F)(F)F
InChIKey: QEBPNHKYQHLAFX-DGBZGGMNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 371.46, ALogP 2.36, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): Cc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc(Br)c(=O)n1C.O=C(O)C(F)(F)F
InChIKey: DCPHSPYHDFZSSO-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.35, ALogP 3.12, HBA 4, HBD 1, PSA 68.33, QED 0.78
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(O)nc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QTFVEORRNZRVKO-IMAQHAHESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.4, ALogP 2.46, HBA 4, HBD 2, PSA 79.45, QED 0.89
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FAHTZPBUZKWXPT-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 357.43, ALogP 2.05, HBA 4, HBD 1, PSA 68.33, QED 0.91
Compound (SMILES): CC1(C)C=C(CSCCc2ccccc2)c2cc(-c3cccc(O)c3Cl)ccc2N1
InChIKey: YQBRTDYULQKXOO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone induced GR transactivation of MMTV luciferase in HeLa cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 436.02, ALogP 7.28, HBA 3, HBD 2, PSA 32.26, QED 0.4
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SYQJIBHZHCNYOM-IMAQHAHESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): Cn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: IOMYOMXAQCULTN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCO)c4c2)CCC3)n1
InChIKey: QLCHJBPDLYRMBA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.46, ALogP 3.6, HBA 6, HBD 1, PSA 68.76, QED 0.58
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1ccc(Cl)cc1.[Cl-]
InChIKey: VKZKHKWSKAJSKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to cloned human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=C1NC(=O)c2ccccc2C1=O
InChIKey: YIOFGHHAURBGSJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 175.14, ALogP 0.14, HBA 3, HBD 1, PSA 63.24, QED 0.45
Compound (SMILES): CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
InChIKey: XETHJOZXBVWLLM-HUKCQOFTSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 708.72, ALogP 6.25, HBA 12, HBD 8, PSA 214.44, QED 0.08
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C
InChIKey: LLJFMFZYVVLQKT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.64, ALogP 3.52, HBA 6, HBD 2, PSA 121.88, QED 0.53
Compound (SMILES): CC1=C[C@H](c2c(O)ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: ZEZOBFSLMMTYFF-HQSFFLIMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 LEDGF-dependent full length His-tagged integrase expressed in Escherichia coli BL21 (DE3) by HTRF method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 626.61, ALogP 5.75, HBA 11, HBD 8, PSA 205.21, QED 0.1
Compound (SMILES): CN1CCc2ccccc2Cc2c(O)cccc2CC1
InChIKey: YAOWMUKUYWGVDH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCn1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: FQNIHOKYKCWSFC-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 371.46, ALogP 2.54, HBA 4, HBD 1, PSA 68.33, QED 0.88
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1c(Cl)cccc1Cl
InChIKey: SBPHTZDKEFBAPI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B P156L mutant-mediated RNA synthesis in Hepatitis C virus as decrease in formation of full-length product after 45 mins
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 456.26, ALogP 4.37, HBA 8, HBD 4, PSA 141.87, QED 0.44
Compound (SMILES): COc1cccc2c1Cc1ccccc1CCN(C)CC2
InChIKey: REBWRBLHMGDWNT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: OLQULZFDRIYZBT-GUGYBLOGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.46, ALogP 2.06, HBA 5, HBD 1, PSA 77.56, QED 0.85
Compound (SMILES): CN1CCc2cc(O)ccc2Cc2ccc(O)cc2CC1
InChIKey: SBKJMNCSBLEGCS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 dopamine receptor by radioligand binding assay
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 283.37, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1cc(OC)ccc1C2
InChIKey: WZWHLVAXFSORKE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 311.43, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.63, ALogP 5.39, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIKey: XKLMZUWKNUAPSZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed stably in CHO cells by manual patch clamp technique
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC
InChIKey: UHWVSEOVJBQKBE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)c(Cl)c2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OQSVXQQURQDGDX-PPCZXSIDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.86, ALogP 2.85, HBA 4, HBD 1, PSA 68.33, QED 0.84
Compound (SMILES): CC(C)(CCCN1CCCC(c2ccccc2)C1)S(=O)(=O)c1ccccc1
InChIKey: OSLJYKCMMISVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.57, ALogP 4.9, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCOC(=O)Nc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn(C)c(=O)c1F.O=C(O)C(F)(F)F
InChIKey: JGINONXIKOCIJJ-WAMOPIEASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.5, ALogP 2.76, HBA 6, HBD 2, PSA 106.66, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCc3ccccc3C2)CCC1
InChIKey: DHXAAEUVXXASMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.53, ALogP 4.22, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CC(C)(CCCN1CCCC(C(F)(F)F)C1)S(=O)(=O)c1ccccc1
InChIKey: DPCAHAOUMBAXKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from the cloned human D2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.47, ALogP 4.29, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWJCZGDVJQLZET-GGHFOJMISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human cytochrome P450 2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.4, ALogP -1.53, HBA 10, HBD 4, PSA 148.57, QED 0.46
Compound (SMILES): CCN(CC)CCCn1cnc2ccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)cc21
InChIKey: FNYQWZISNWTOFA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.58, ALogP 4.95, HBA 6, HBD 0, PSA 51.77, QED 0.4
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIKey: ZOHGISAEWAPCMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCOCC5)c4c2)CCC3)n1
InChIKey: ZYJUTFWTMBHZBZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 442.57, ALogP 3.94, HBA 7, HBD 0, PSA 61, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIKey: SUUHZYLYARUNIA-YEWWUXTCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.47, ALogP 0.94, HBA 6, HBD 4, PSA 150.9, QED 0.37
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1
InChIKey: VLPUPQGQROBWIQ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1B receptor expressed in CHO cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 381.54, ALogP 3.29, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: JHIFTPQOVZRODM-ZYJMRSDMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.42, ALogP 2.35, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1ccccc1C2
InChIKey: ATCJEKKXEJVYOB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)c(Cl)c2CC1
InChIKey: KRGBBAYNHOEQOO-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 dopamine receptor by radioligand binding assay
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DBZQFUNLCALWDY-PNHWDRBUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 266.26, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): CC(C)(CCCN1CC[C@@H]2CCCC[C@H]2C1)S(=O)(=O)c1ccccc1
InChIKey: ZKMMUOFYONDNCU-OALUTQOASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1B receptor expressed in CHO cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 363.57, ALogP 4.53, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCC5)c4c2)CCC3)n1
InChIKey: BUPOPEPJCVXMNX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 426.57, ALogP 4.7, HBA 6, HBD 0, PSA 51.77, QED 0.45
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCCC5)c4c2)CCC3)n1
InChIKey: YYAOGZMGXIQAJJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.6, ALogP 5.09, HBA 6, HBD 0, PSA 51.77, QED 0.42
Compound (SMILES): CN(C)CCCn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: ACNITJMLOMTVSK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 386.5, ALogP 3.86, HBA 6, HBD 0, PSA 51.77, QED 0.5
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: JKPSHUKYPYVFIR-ABNYFBKISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.49, ALogP 2.08, HBA 6, HBD 1, PSA 94.63, QED 0.68
Compound (SMILES): C[C@@H](c1ccc(-c2cc(Br)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PEKNYOVSJWJUCU-IMAQHAHESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.33, ALogP 2.82, HBA 4, HBD 1, PSA 68.33, QED 0.8
Compound (SMILES): CCOC(=O)C(F)(F)n1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: KYVWBFOLLUTTJG-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.47, ALogP 2.63, HBA 6, HBD 1, PSA 94.63, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QPCCNQWPTGCHGO-BXIOXCQXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JNYTZYMYWLIIEV-KCYRRHQLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.49, ALogP 3.64, HBA 4, HBD 1, PSA 68.33, QED 0.66
Compound (SMILES): CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O
InChIKey: QFUCSEIKNTUPPA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.64
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCC5)c4c2)CCC3)nc1
InChIKey: MRWVGMSSTRXBOX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.54, ALogP 4.39, HBA 6, HBD 0, PSA 51.77, QED 0.47
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4[nH]cnc4c2)CCC3)nc1
InChIKey: SVBDCIYLLHNPPR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink Mv1Lu lung cells
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 301.35, ALogP 3.43, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ILFSNGOAWMXLEY-ZYXYXVSESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 397.49, ALogP 2.93, HBA 4, HBD 1, PSA 68.33, QED 0.81
Compound (SMILES): CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2
InChIKey: PUDDOANNCQNPJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.52, ALogP 4.13, HBA 4, HBD 0, PSA 16.34, QED 0.47
Compound (SMILES): Cc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DISANSFBBVESSS-XUZVUQJVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.46, ALogP 2.36, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2.[I-].[I-]
InChIKey: YUIBGCSVGUWIHQ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 402.59, ALogP 4.42, HBA 2, HBD 0, PSA 9.86, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: AALKGMAUAAHNQK-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 430.54, ALogP 1.8, HBA 9, HBD 3, PSA 130.54, QED 0.54
Compound (SMILES): C=Cc1cc(O)cc2c1-c1ccc(O)c(C)c1CC2
InChIKey: GEXAPRXWKRZPCK-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 252.31, ALogP 3.81, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCCC1
InChIKey: IHBAVXVTGLANPI-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 170.26, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1
InChIKey: YZIQMIAREGGHFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 360.42, ALogP 3.86, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: KHYNGGVKOMNOKG-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK cells by FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 589.64, ALogP 4.59, HBA 5, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: OSQNMWDGHFIAOM-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 454.66, ALogP 5.53, HBA 2, HBD 0, PSA 9.86, QED 0.22
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOC1
InChIKey: DGTWHZKHMUDXOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.41, ALogP 4, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(O)ccc12
InChIKey: JLALBSSBYZKONR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta in HTRF coactivator recruitment assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): CN1CCc2ccccc2Cc2cc(N)c(O)cc2CC1
InChIKey: MUNUWDYLOYQPCC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 282.39, ALogP 2.6, HBA 3, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: PWYCTCPWHXJEDU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 dopamine receptor by radioligand binding assay
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCN(C)CC2
InChIKey: PXWQDDTVMQMYJG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1c(Cl)cc2c(c1Cl)Cc1ccccc1CCN(C)CC2
InChIKey: MYFHADFSNRZMLH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 350.29, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN1CCc2ccccc2Cc2c(ccc(O)c2Cl)CC1
InChIKey: UBVTUPXDRIQNKR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1ccccc1Cl
InChIKey: CTSDAFQZVIAMGB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55-R158K mutant RNA polymerase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.82, ALogP 3.72, HBA 8, HBD 4, PSA 141.87, QED 0.49
Compound (SMILES): CN1CCc2ccccc2Cc2cc(Cl)c(O)c(Cl)c2CC1
InChIKey: WPJVKYVAARSXKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 336.26, ALogP 4.32, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OGNYUTNQZVRGMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 513.6, ALogP 4.74, HBA 8, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): CC1(C)CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)S1(=O)=O
InChIKey: UHMCIGUGJPINOI-ROJLCIKYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 669.33, ALogP 5.09, HBA 5, HBD 2, PSA 98.82, QED 0.41
Compound (SMILES): CC(C)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: WRXWCWIFEFKMJL-ROJLCIKYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 657.32, ALogP 4.94, HBA 5, HBD 2, PSA 98.82, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCCS2(=O)=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: DTYOAGHBUMBHBH-FIRIVFDPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 641.28, ALogP 4.31, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CN1CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O
InChIKey: OBNLGUMWGVRYJW-FIRIVFDPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 620.24, ALogP 4.64, HBA 4, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCOC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: NTMXDNFEFWCVSA-LOYHVIPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 607.2, ALogP 4.72, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCNC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BBYTXRAQNPWSMC-LOYHVIPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 606.21, ALogP 4.3, HBA 4, HBD 3, PSA 93.78, QED 0.42
Compound (SMILES): CCOC(=O)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)C(C)C
InChIKey: HXKRGRRDOBSQCO-CZNDPXEESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 651.29, ALogP 6.14, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): C[C@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RWIFEVTBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: LDHOENQCWMSQTE-FIRIVFDPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 633.23, ALogP 5.26, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YHYBBOPOIUAVHY-FIRIVFDPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 635.25, ALogP 5.5, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): C[C@@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RYHYHUEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against human MC1BR by cAMP accumulation
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: TYFFXNLNRYRUAU-LFSOJSGESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against hMC1R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 894.09, ALogP 1.73, HBA 8, HBD 10, PSA 297.88, QED 0.05