lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIKey: JDVGXAWXFUODNG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.88, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: CQXAPCMYRSTDGK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 389.26, ALogP 2.45, HBA 6, HBD 1, PSA 70.17, QED 0.74
Compound (SMILES): CO/N=C1/C[C@H](c2nc(C)no2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: PFGOHCJFGDEHAX-SWYXWEQBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.44, ALogP 3.94, HBA 6, HBD 0, PSA 80.82, QED 0.63
Compound (SMILES): C=C1C(C)=C(C#N)C(=O)N1c1cc(C(C)(C)C)ccc1C(C)(C)C
InChIKey: INAZZDVFTHLBDO-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.45, ALogP 4.98, HBA 2, HBD 0, PSA 44.1, QED 0.73
Compound (SMILES): C=C1C(c2ccccc2)=C(C#N)C(=O)N1C1CCCCC1
InChIKey: IUCHPXHIZGDFMQ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.36, ALogP 3.65, HBA 2, HBD 0, PSA 44.1, QED 0.83
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(C)=O
InChIKey: JGPXOOWVPAZCMZ-MJVIPROJSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-SIRT2 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 385.46, ALogP -1.45, HBA 5, HBD 5, PSA 145.5, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(Cl)nc3ccccc23)cc1Cl
InChIKey: BHJHRFLZKGDEHP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.22, ALogP 5.19, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(Cl)nc3ccccc23)cc1
InChIKey: BAQVQWAGEGMVNH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.77, ALogP 4.54, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)nc2ccccc12
InChIKey: RGGQQFHBFCULRI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 332.19, ALogP 5.19, HBA 2, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3nc(-c4ccc5c(c4)Cc4cn[nH]c4-5)c(-c4ccncc4)[nH]3)cc2)CC1
InChIKey: WKFRHTGMVITXBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.58, ALogP 4.85, HBA 5, HBD 2, PSA 76.73, QED 0.38
Compound (SMILES): c1cc(-c2[nH]c(C3CCNCC3)nc2-c2ccc3c(c2)Cc2cn[nH]c2-3)ccn1
InChIKey: QCVYALPOVDXDJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 382.47, ALogP 3.9, HBA 4, HBD 3, PSA 82.28, QED 0.44
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DNXIUBYQOBCOCP-SRUILXRCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]iodotyrosyl from human SST1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.06, ALogP 3.55, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc([N+](=O)[O-])c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: IUOYHGLIKWPUSP-LXNFMVHRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 2.698 nM (pChEMBL 8.569999694824219)
Descriptors: MW 503.65, ALogP 5.93, HBA 5, HBD 1, PSA 102.51, QED 0.34
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc(Br)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: LURCFFDBCDSPAQ-QORNPCRESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 5.702 nM (pChEMBL 8.239999771118164)
Descriptors: MW 537.55, ALogP 6.78, HBA 3, HBD 1, PSA 59.37, QED 0.4
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)[C@H](C)CO
InChIKey: NVOIKGFSSQURNJ-IVORAXNESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 9.397 nM (pChEMBL 8.029999732971191)
Descriptors: MW 527.08, ALogP 5.79, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)[C@@H](C)CO
InChIKey: NVOIKGFSSQURNJ-GIPCMTOWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 527.08, ALogP 5.79, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): CN(C)Cc1cccc([C@]23CCC(N(CC4CCN(S(C)(=O)=O)CC4)C(=O)Nc4cc(Cl)nc(Cl)c4)CC2C3)c1
InChIKey: RKIZEMGGSLKGQX-JFTKIIHVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 3.304 nM (pChEMBL 8.479999542236328)
Descriptors: MW 608.64, ALogP 5.47, HBA 5, HBD 1, PSA 85.85, QED 0.4
Compound (SMILES): O=C(O)c1c(Cl)ccc(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIKey: VWOSOMIYKBKWDA-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of recombinant human PARG assessed as mono(ADP-R) release using PAR as substrate measured after 15 mins by HPLC analysis
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 904.78, ALogP 7.69, HBA 4, HBD 2, PSA 87.74, QED 0.16
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOOKJGQHLHXYEF-FFFIEFPASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay
Measurement: EC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.55, ALogP 4.89, HBA 3, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): COc1ccc(-c2cncnc2)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: XBQOGUUBKKKKHI-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.5, ALogP 5.23, HBA 5, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O
InChIKey: ZCEACWHBZXPKIT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.49, ALogP 6.14, HBA 3, HBD 3, PSA 69.14, QED 0.33
Compound (SMILES): CCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCC)c(C)c23)c1
InChIKey: CWRGMHQEWQUXJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 408.51, ALogP 3.37, HBA 6, HBD 3, PSA 100.42, QED 0.53
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O
InChIKey: IAXIHKJASWPASP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 39210 nM (pChEMBL 4.409999847412109)
Descriptors: MW 326.44, ALogP 5.25, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): COc1cc(Oc2ncnc3ccn(C)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: JAZDGAABOJNPTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.41, ALogP 5.43, HBA 6, HBD 2, PSA 90.3, QED 0.42
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cncc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: KFAFRWFUXQYYSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 462.82, ALogP 5.47, HBA 6, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccnc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: CYGVOJDKMSFPSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 462.82, ALogP 5.47, HBA 6, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1CCc1ccccc1
InChIKey: BWPOQJVXDJYEQS-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 309.45, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1CCCCc1ccccc1
InChIKey: MGISPZACVQKKJZ-DHIUTWEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.51, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): C#CCN1CCCC[C@@H]1[C@H](C(=O)OC)c1ccccc1
InChIKey: JZWSHRDYZHBSBM-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 271.36, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): O=C1C2=C(CC=CC2)C(=O)c2c(Nc3ccc(S(=O)(=O)O)cc3)ccc(Nc3ccccc3)c21
InChIKey: SDESBZMPZFKGQZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 5
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 472.52, ALogP 5.45, HBA 6, HBD 3, PSA 112.57, QED 0.33
Compound (SMILES): Cn1c(Cc2ccccc2)cc2c(Nc3cccc(Br)c3)nc(N)nc21
InChIKey: KCVASMRHHADGSC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human A431 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.3, ALogP 4.65, HBA 5, HBD 2, PSA 68.76, QED 0.52
Compound (SMILES): CN(c1cccc(Br)c1)c1nc(N)nc2c1cc(Cc1ccccc1)n2C
InChIKey: BGSYWASSDBCFAF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human A431 cells
Measurement: IC50 = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 422.33, ALogP 4.67, HBA 5, HBD 1, PSA 59.97, QED 0.52
Compound (SMILES): Cc1ncc(CO)c(CNc2ccc(Oc3ccccc3)cc2)c1O
InChIKey: VTVHXELGOUYDFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.39, ALogP 3.99, HBA 5, HBD 3, PSA 74.61, QED 0.63
Compound (SMILES): O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1CC1C(=O)C=CC(=O)C13
InChIKey: HIGHIWUTLZSDIB-KPZMWQTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 301.34, ALogP 0.92, HBA 4, HBD 0, PSA 71.52, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2ccc(-c3ccccc3OC)cc2)cn1
InChIKey: QIEUMSLIZIBCSF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.43, ALogP 4.32, HBA 6, HBD 0, PSA 62.06, QED 0.52
Compound (SMILES): C=C1C(C)=C(C(=O)c2ccccc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: ZOXGWDGGTQZPRO-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 357.33, ALogP 4.77, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(C)(C)C)NC(=O)[C@H](C)NC(C)=O
InChIKey: XXQJTCJGKPRZLS-YDHLFZDLSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.55, ALogP -0.42, HBA 5, HBD 5, PSA 145.5, QED 0.28
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(Cl)nc2ccccc12
InChIKey: CFUZWOJBGZDHML-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 381.74, ALogP 5.43, HBA 3, HBD 2, PSA 63.25, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2ncccn2)cc1)Nc1cc(Cl)nc2ccccc12
InChIKey: ZQWHAIHVBFQMKZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.82, ALogP 4.99, HBA 4, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(-c3ccc4c(c3)Cc3cn[nH]c3-4)c(-c3ccncc3)o2)CC1
InChIKey: ODARJJPHVIUCAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 482.59, ALogP 3.62, HBA 6, HBD 1, PSA 81.5, QED 0.4
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)Cc2cn[nH]c2-3)c(-c2ccncc2)o1)N1CCOCC1
InChIKey: PODSYLIWTRZWJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 412.45, ALogP 3.78, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: GAGMNMVDVIUYOH-HRZHTRQKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]iodotyrosyl from human SST1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 2.94, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc(F)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: DANZSPBLGVMJBV-QORNPCRESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 2.099 nM (pChEMBL 8.680000305175781)
Descriptors: MW 476.64, ALogP 6.16, HBA 3, HBD 1, PSA 59.37, QED 0.5
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: GWMONPFDEBTKAQ-QORNPCRESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.1, ALogP 6.67, HBA 3, HBD 1, PSA 59.37, QED 0.45
Compound (SMILES): CC(C)N(CCF)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: PSLHRUILNLJKQN-GWPCVRSZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.05, ALogP 6.37, HBA 3, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: FYELBWLBZNSANX-GWPCVRSZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 528.53, ALogP 6.72, HBA 4, HBD 1, PSA 72.26, QED 0.39
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cccnc2)ccc1O
InChIKey: LIYOMQNHCSVUSQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 455.48, ALogP 5.53, HBA 4, HBD 3, PSA 82.03, QED 0.36
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2cncnc2)ccc1O
InChIKey: PKIUGBYVCDETHU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.47, ALogP 4.93, HBA 5, HBD 3, PSA 94.92, QED 0.38
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC(C)C)ccc3C)c2c1C
InChIKey: VJMLVLBOEFYRPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.48, ALogP 2.98, HBA 6, HBD 3, PSA 100.42, QED 0.6
Compound (SMILES): CCCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCC)c(C)c23)c1
InChIKey: BSXKIUNRLBFXGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.51, ALogP 3.37, HBA 6, HBD 3, PSA 100.42, QED 0.5
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(CC(F)(F)F)c4)c(Cl)c3)c21
InChIKey: NDKSGMZPQSPVNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.82, ALogP 4.82, HBA 7, HBD 2, PSA 98.89, QED 0.44
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(Cl)c3)c21
InChIKey: KPILPRJNCZJVNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 439.91, ALogP 5.01, HBA 7, HBD 2, PSA 98.89, QED 0.47
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1CCCc1ccccc1
InChIKey: QQICWLNJJOCDRX-FGZHOGPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 323.48, ALogP 4.25, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(N=C=S)cc1
InChIKey: XVKLBDMBGQDLKH-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 380.51, ALogP 4.73, HBA 5, HBD 0, PSA 41.9, QED 0.41
Compound (SMILES): Nc1nc(-c2ccc3ccccc3c2)cc(-c2cc(-c3ccc4ccccc4c3)nc(N)n2)n1
InChIKey: MWHBOCMKBJUAIM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.51, ALogP 5.74, HBA 6, HBD 2, PSA 103.6, QED 0.36
Compound (SMILES): NC(Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O
InChIKey: NSKWMQYYDIHNHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase B assessed as change in enzyme activity at pH 5
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 334.33, ALogP 2.4, HBA 5, HBD 2, PSA 106.42, QED 0.44
Compound (SMILES): Cc1ccccc1Cc1cc2c(N(C)c3cccc(Br)c3)nc(N)nc2[nH]1
InChIKey: WCTLSBBVUJVVIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human A431 cells
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 422.33, ALogP 4.97, HBA 4, HBD 2, PSA 70.83, QED 0.49
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2n1C
InChIKey: QUYCCARCAMJDBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human A431 cells
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.33, ALogP 4.96, HBA 5, HBD 2, PSA 68.76, QED 0.49
Compound (SMILES): COc1cccc(CC2=NCCc3cc(OC)ccc32)c1
InChIKey: AYGHDKZSMWSCRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 281.36, ALogP 3.29, HBA 3, HBD 0, PSA 30.82, QED 0.86
Compound (SMILES): C=C1C(C)=C(C#N)C(=O)N1c1c(C(C)C)cccc1C(C)C
InChIKey: RHYXWSASENINLB-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 294.4, ALogP 4.63, HBA 2, HBD 0, PSA 44.1, QED 0.82
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O
InChIKey: WMJKVGOXCWQOSC-DZKIICNBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 426.51, ALogP -0.07, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): O=C(Nc1cccc(-c2ncccn2)c1)Nc1cc(Cl)nc2ccccc12
InChIKey: CCRLVFFVQIRVAA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.82, ALogP 4.99, HBA 4, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): Cc1cncc(Oc2ccc(NC(=O)Nc3cc(Cl)nc4ccccc34)cc2)n1
InChIKey: CPYGFDYKFARTQT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.85, ALogP 5.42, HBA 5, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)Cc2cn[nH]c2-3)c(-c2ccncc2)o1)N1CCNCC1
InChIKey: FRFPSJFGFFBUKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 411.47, ALogP 3.35, HBA 5, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2cc(-c3ccc4c(c3)Cc3cn[nH]c3-4)c(-c3ccncc3)o2)CC1
InChIKey: KTLARTYRCYUKMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 425.49, ALogP 3.69, HBA 5, HBD 1, PSA 78.26, QED 0.48
Compound (SMILES): COC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: GAGMNMVDVIUYOH-VDFIJDOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]iodotyrosyl from human SST1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 2.94, HBA 7, HBD 3, PSA 112.27, QED 0.32
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cccc(C#N)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: DYTCESYXROQVGF-IEZXHERLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 7.603 nM (pChEMBL 8.119999885559082)
Descriptors: MW 483.66, ALogP 5.89, HBA 4, HBD 1, PSA 83.16, QED 0.51
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cc(F)cc(F)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: JKOOPSADPKSMQR-XYFRODSISA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 4.498 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.63, ALogP 6.3, HBA 3, HBD 1, PSA 59.37, QED 0.47
Compound (SMILES): CC(C)N(CCO)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: VQUJRUKZZADPHY-AISLOGHRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 530.5, ALogP 5.31, HBA 5, HBD 2, PSA 92.49, QED 0.43
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)[C@@H](C)CO
InChIKey: TXPQYEZOXGNXCS-JDVFNEJFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 544.53, ALogP 5.7, HBA 5, HBD 2, PSA 92.49, QED 0.4
Compound (SMILES): CC1CCC(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)S1
InChIKey: FFEWOKBUSHNVDE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 84.92 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.07, ALogP 6.17, HBA 3, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): CC(=O)C1CCC(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)S1
InChIKey: WWNYWYWURPBPMN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 30.97 nM (pChEMBL 7.510000228881836)
Descriptors: MW 494.08, ALogP 5.74, HBA 4, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIKey: YROYMPDJQKBNTG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 404.43, ALogP 4.7, HBA 3, HBD 2, PSA 58.14, QED 0.65
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: NAKVZBYNDIOTLA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 422.42, ALogP 4.84, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NCCOC)ccc3C)c2c1C
InChIKey: DUPYSVBVDKGLCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.48, ALogP 2.22, HBA 7, HBD 3, PSA 109.65, QED 0.49
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: AVNWVPFTETXHIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.46, ALogP 2.73, HBA 6, HBD 3, PSA 100.42, QED 0.6
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c21
InChIKey: VRFCECOEWLDCBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.89, ALogP 5.34, HBA 7, HBD 2, PSA 107.1, QED 0.44
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1Cl
InChIKey: PTVGLJNCRIJPAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.93, ALogP 5.09, HBA 7, HBD 2, PSA 98.89, QED 0.45
Compound (SMILES): COC(=O)[C@H](c1ccc(OCO)c(CO)c1)[C@H]1CCCCN1C
InChIKey: ZTHMFMBSPZBPFZ-GDBMZVCRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.39, ALogP 1.25, HBA 6, HBD 2, PSA 79.23, QED 0.61
Compound (SMILES): COC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CCCCN1
InChIKey: BLBRFFAJTBEQKE-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 278.31, ALogP 1.99, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COC(=O)[C@H](c1ccc(C(C)(C)C)cc1)[C@H]1CCCCN1
InChIKey: RSOXCXUATQTTPO-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1n[nH]c(=S)s1
InChIKey: BIYQXIUQUCDWAZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 403.41, ALogP 3.55, HBA 8, HBD 1, PSA 105.96, QED 0.47
Compound (SMILES): Cc1ccccc1Cc1cc2c(N(C)c3cccc(Br)c3)nc(N)nc2n1C
InChIKey: UMMAWYSEGOHGJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human A431 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.36, ALogP 4.98, HBA 5, HBD 1, PSA 59.97, QED 0.49
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(N(C)c4cccc(Br)c4)nc(N)nc3[nH]2)c1
InChIKey: MFHUUPOUXJRWOX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human A431 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.36, ALogP 4.68, HBA 6, HBD 2, PSA 89.29, QED 0.43
Compound (SMILES): Oc1ccc(-c2nc3ccccc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: MDJKJVUFUPBARW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in human MCF7 cells at 10 uM by luciferase reporter gene assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 427.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.43
Compound (SMILES): C=C1C(C)=C(C#N)C(=O)N1c1cc(Cl)c(C(C)(C)C)cc1Cl
InChIKey: NEMPXIFVMLAVQR-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 335.23, ALogP 4.99, HBA 2, HBD 0, PSA 44.1, QED 0.73
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O
InChIKey: OVRMMZYXPJMFEG-DZKIICNBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.53, ALogP -0.5, HBA 5, HBD 5, PSA 145.5, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)C=C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: FSMBZPAWSICZTC-YDHLFZDLSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.49, ALogP -0.16, HBA 5, HBD 5, PSA 153.7, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)CNC/C1=C\c1ccccc1Cl
InChIKey: RVBVBUPGVORCBH-KAVGSWPWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Binding affinity to DYRK2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 344.24, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CNC/C1=C\c1ccccc1Br
InChIKey: SRIXJFUIIDOCNK-KAVGSWPWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by mobility shift assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 433.14, ALogP 4.85, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(=O)[nH]c2ccccc12
InChIKey: ACPVKVVXBYJLMT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.77, ALogP 3.83, HBA 3, HBD 3, PSA 83.22, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ncccc12
InChIKey: ANPBWIKLRHMGFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 342.79, ALogP 4.24, HBA 4, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(-c3ccc4c(c3)Cc3cnn(C)c3-4)c(-c3ccncc3)o2)CC1
InChIKey: QRPUOEBNLLSBRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.62, ALogP 3.63, HBA 7, HBD 0, PSA 70.64, QED 0.36
Compound (SMILES): Cc1cc2cc(NC(=O)/C=C/c3ccccc3)ccc2[nH]1
InChIKey: FJZVGAMGJSVAKT-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 18820 nM (pChEMBL 4.71999979019165)
Descriptors: MW 276.34, ALogP 4.13, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: ZDULASPLGWWYKL-CYWWGENVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]iodotyrosyl from human SST1 receptor expressed in CHO cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 544.65, ALogP 3.66, HBA 7, HBD 3, PSA 112.27, QED 0.26
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(F)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: AKSIVAKZLBJZFF-JFTKIIHVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 2.799 nM (pChEMBL 8.550000190734863)
Descriptors: MW 494.63, ALogP 6.3, HBA 3, HBD 1, PSA 59.37, QED 0.47
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)cc1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: AKVJZFKVPXNHOT-QORNPCRESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 476.64, ALogP 6.16, HBA 3, HBD 1, PSA 59.37, QED 0.5
Compound (SMILES): CC(C)NCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: LCRYFIQZHFQDJZ-BPOAOHNVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 1.901 nM (pChEMBL 8.720000267028809)
Descriptors: MW 486.45, ALogP 5.6, HBA 4, HBD 2, PSA 81.05, QED 0.5
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCNCCF)C(=O)Nc4cc(Cl)nc(Cl)c4)CC2C3)c1
InChIKey: PYMMJBIDAKHWTG-SCPLRKQGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 4.395 nM (pChEMBL 8.359999656677246)
Descriptors: MW 490.41, ALogP 5.16, HBA 4, HBD 2, PSA 81.05, QED 0.4
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIKey: NYAOFNPTQGNQKM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.88, ALogP 5.36, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: MNKBFXBSNSUUTP-IBGZPJMESA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.55, ALogP 3.53, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CCC4)ccc3C)c2c1C
InChIKey: QUPXGHFPZGPHTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 406.49, ALogP 3.12, HBA 6, HBD 3, PSA 100.42, QED 0.58
Compound (SMILES): CNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: VKYVSQOLCSKZRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.44, ALogP 2.34, HBA 6, HBD 3, PSA 100.42, QED 0.63
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c21
InChIKey: BVFBTDPKGZCIBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 359.39, ALogP 4.4, HBA 5, HBD 2, PSA 81.07, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc1C(F)(F)F
InChIKey: UJGMGCAPRZKCKG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 491.86, ALogP 6.09, HBA 6, HBD 2, PSA 90.3, QED 0.35
Compound (SMILES): COC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]1CCCCN1
InChIKey: OEDRYWNFYNZHQY-IUODEOHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.36, ALogP 2.1, HBA 5, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): COC(=O)[C@H](c1cccc(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: QUIVXFJDADACBW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.88, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: VBHCUZDKZGJZIM-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 336.48, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(N(C)c4cccc(Br)c4)nc(N)nc3n2C)c1
InChIKey: ZNNXYQNZMIDNCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human A431 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.38, ALogP 4.69, HBA 7, HBD 1, PSA 78.43, QED 0.43
Compound (SMILES): O=CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: QAFDQEHMDFNLLT-LZDSYCOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 1.45, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): Oc1ccc2nc(-c3ccccc3)n(Cc3ccc(OCCN4CCCCC4)cc3)c2c1
InChIKey: GMZOUUGFWPQXRQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in human MCF7 cells by luciferase reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.43
Compound (SMILES): C=C1C(CC)=C(C#N)C(=O)N1c1cc(Cl)ccc1C(C)(C)C
InChIKey: YUHNZTXVYZZCPS-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.82, ALogP 4.73, HBA 2, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: DJWSGCMPYDSWQU-YDHLFZDLSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.5, ALogP -0.08, HBA 5, HBD 5, PSA 153.7, QED 0.27
Compound (SMILES): Cc1cncc(Oc2ccc(NC(=O)Nc3cc(C)nc4ncccc34)cc2)n1
InChIKey: WMZSYYHJYNKMOW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.42, ALogP 4.47, HBA 6, HBD 2, PSA 101.92, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2c1CCCN2
InChIKey: YLVXPQYHRDXGNO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 346.82, ALogP 4.05, HBA 4, HBD 3, PSA 75.28, QED 0.78
Compound (SMILES): Cc1cc2cc(NC(=O)/C=C/c3cccc(Cl)c3)ccc2[nH]1
InChIKey: WAAKRUBTMODUFK-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 310.78, ALogP 4.78, HBA 1, HBD 2, PSA 44.89, QED 0.67