lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SCLTZUGPKWXVDE-IBSXURLBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human Thyroid hormone receptor beta
Measurement: Ki > 2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 892.24, ALogP 8.5, HBA 7, HBD 5, PSA 150.64, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(C)=O)cc3)C[C@@]21C
InChIKey: ZDCMJDVSSLHLLQ-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.59, ALogP 4.93, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AFESNDPGXPZTOQ-MESGNEMJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human Thyroid hormone receptor beta
Measurement: Ki > 2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 879.19, ALogP 8.58, HBA 8, HBD 5, PSA 156.63, QED 0.15
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: HYJYRDCPGUEYND-XMMPIXPASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor Q295 mutant
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 586.5, ALogP 3.61, HBA 6, HBD 3, PSA 119.97, QED 0.37
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SSWOCFCYROEANS-UPGCFDGXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human Estrogen receptor beta
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 943.3, ALogP 7.79, HBA 9, HBD 5, PSA 173.7, QED 0.1
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]6[C@H]45)cc3)C[C@@]21C
InChIKey: IMTGEDOKMRCXLE-DYIFYJHRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human Thyroid hormone receptor beta
Measurement: Ki > 2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr protein kinase
Measurement: IC50 > 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 407.91, ALogP 3.78, HBA 7, HBD 2, PSA 70.38, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: inhibitory activity against Hck kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)c(-c2ccc3ncccc3n2)s1
InChIKey: JVXFJMXCRSAZFH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: UODXTGBFBIFREQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 330.4, ALogP 4.05, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): O=[As](O)(O)c1ccccc1
InChIKey: LVKZSFMYNWRPJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 202.04
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 260.36, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=C1C2CCN(CC2)C1(CO)CO
InChIKey: RFBVBRVVOPAAFS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 185.22, ALogP -1, HBA 4, HBD 2, PSA 60.77, QED 0.58
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BFHVQDBLFZYJPG-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]- Ketanserin binding to rat cortex 5-HT2A receptor
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 311.43, ALogP 3.79, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemiluminescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: GCNSUXMONRYRHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.5, ALogP 3.22, HBA 7, HBD 1, PSA 97.94, QED 0.46
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AOIBSIQVRJDUOX-RPBDTDFQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[C@]45C)C(=O)O)cc3)C[C@@]21C
InChIKey: RFZAHUIHPLZLLA-LXGVTRKRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 921.23, ALogP 7.64, HBA 8, HBD 6, PSA 184.7, QED 0.12
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: DLXBCJBMEVKPIX-DYIFYJHRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: OXMVLQFFEPZPIP-JWPYBEJESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 836.17, ALogP 8.87, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SDXWDHXHERWGDY-ZOCRLUIKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 891.25, ALogP 9.1, HBA 7, HBD 4, PSA 138.61, QED 0.16
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SCLTZUGPKWXVDE-IBSXURLBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 892.24, ALogP 8.5, HBA 7, HBD 5, PSA 150.64, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AFESNDPGXPZTOQ-MESGNEMJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 879.19, ALogP 8.58, HBA 8, HBD 5, PSA 156.63, QED 0.15
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: HYJYRDCPGUEYND-XMMPIXPASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor N298 mutant
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 586.5, ALogP 3.61, HBA 6, HBD 3, PSA 119.97, QED 0.37
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SSWOCFCYROEANS-UPGCFDGXSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of human Thyroid hormone receptor alpha
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 943.3, ALogP 7.79, HBA 9, HBD 5, PSA 173.7, QED 0.1
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]6[C@H]45)cc3)C[C@@]21C
InChIKey: IMTGEDOKMRCXLE-DYIFYJHRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes kinase
Measurement: IC50 > 4.7 nM (pChEMBL 8.32800006866455)
Descriptors: MW 407.91, ALogP 3.78, HBA 7, HBD 2, PSA 70.38, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)c(-c2ccc3ncccc3n2)s1
InChIKey: JVXFJMXCRSAZFH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: UODXTGBFBIFREQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.4, ALogP 4.05, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): O=[As](O)(O)c1ccccc1
InChIKey: LVKZSFMYNWRPJX-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53615
Assay: Inhibition of Saccharomyces cerevisiae carbonic anhydrase overexpressed in Escherichia coli BL21 (DE3) by CO2 hydration stopped-flow assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.04
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.36, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=C1C2CCN(CC2)C1(CO)CO
InChIKey: RFBVBRVVOPAAFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 185.22, ALogP -1, HBA 4, HBD 2, PSA 60.77, QED 0.58
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: GCNSUXMONRYRHL-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of human TGF-beta type II receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.5, ALogP 3.22, HBA 7, HBD 1, PSA 97.94, QED 0.46
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: VEORPZCZECFIRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.87, ALogP 6.47, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: OXMVLQFFEPZPIP-JWPYBEJESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 836.17, ALogP 8.87, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck kinase
Measurement: IC50 > 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 407.91, ALogP 3.78, HBA 7, HBD 2, PSA 70.38, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of murine Lck in presence of ATP
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against MMP-3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=C1C2CCN(CC2)C1(CO)CO
InChIKey: RFBVBRVVOPAAFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 185.22, ALogP -1, HBA 4, HBD 2, PSA 60.77, QED 0.58
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transactivation expressed in human HePG2 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: OXMVLQFFEPZPIP-JWPYBEJESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 836.17, ALogP 8.87, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk protein tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.91, ALogP 3.78, HBA 7, HBD 2, PSA 70.38, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src in presence of ATP
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 60.02 nM (pChEMBL 7.21999979019165)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transactivation expressed in human HePG2 cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: VEORPZCZECFIRK-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a by enzyme-coupled method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 543.87, ALogP 6.47, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: OXMVLQFFEPZPIP-JWPYBEJESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 836.17, ALogP 8.87, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP-70)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.91, ALogP 3.78, HBA 7, HBD 2, PSA 70.38, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to human CLK1 assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 29.74 nM (pChEMBL 7.53000020980835)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: VEORPZCZECFIRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.87, ALogP 6.47, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: OXMVLQFFEPZPIP-JWPYBEJESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 836.17, ALogP 8.87, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 407.91, ALogP 3.78, HBA 7, HBD 2, PSA 70.38, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to human GSK-3beta assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21