lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(C(F)(F)F)c3)o2)c(C(=O)O)c1
InChIKey: CDKKKFRECNVLCU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 481.43, ALogP 6.59, HBA 4, HBD 2, PSA 88.77, QED 0.32
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3F)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: SLYRYQGKFIGQJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using H-D-Phe-Pip-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.91, ALogP 3.38, HBA 10, HBD 1, PSA 126.63, QED 0.35
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)CCN43)C2=O)C(=O)N1
InChIKey: DGOOGLKGZDROBO-XTWCAYRSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 807.99, ALogP 5.97, HBA 9, HBD 2, PSA 114.89, QED 0.23
Compound (SMILES): COc1cncc(-c2cn[nH]c2/C=C/c2ccc(NC(=O)Nc3cc(C(C)(C)C(F)(F)F)on3)c(Cl)c2)c1
InChIKey: DZFGFFOWGLWGDC-GQCTYLIASA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) G810R mutant
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 546.94, ALogP 6.78, HBA 6, HBD 3, PSA 117.96, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(Cl)cc3)c2-c2ccccc2)cc1
InChIKey: FSWPHUCAJJFFFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.94, ALogP 4.48, HBA 5, HBD 3, PSA 119.11, QED 0.4
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)N2CC(O)C2)n1
InChIKey: PUPNANPKHXRFHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.53, ALogP 2.05, HBA 8, HBD 2, PSA 120.66, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)on1
InChIKey: KLCBEXKZLLKSAW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 440.51, ALogP 4.88, HBA 6, HBD 2, PSA 101.63, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(F)c(F)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(F)c(F)c(F)c1
InChIKey: QLQQULWYWPPNKX-MMXJFWRNSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 644.6, ALogP 3.21, HBA 10, HBD 4, PSA 146.8, QED 0.17
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CC5CCC(C4)O5)n3)cs2)c1
InChIKey: VYQDMCDOCOASRT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 494.62, ALogP 3.5, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): CC(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: ZJRFUFMTWGNAKC-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal His6-thioredoxin-tagged full-length recombinant human JMJD5 (1 to 416 residues) extracted from Escherichia coli BL21(DE3) using RSP6/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.34, ALogP 0.75, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): CC(F)(F)CN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BATMJJVCKOVERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 467.45, ALogP 2.93, HBA 6, HBD 0, PSA 117.9, QED 0.32
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QDPOOUABAGUDJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of GAT211 ligand by HitHunter assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 844.9, ALogP 9.25, HBA 7, HBD 3, PSA 126.7, QED 0.06
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(C5CCNCC5)ccc43)cc2)on1
InChIKey: BEOLKQFOIDOFSZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.58, ALogP 4.96, HBA 6, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): CC(F)CNCCCN.Cl.Cl
InChIKey: MZEFCXUPBPGFBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 134.2, ALogP 0.28, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DKLXYMLMWOOPAW-POCLDJOHSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 3576.21
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BODBTLOSJYHINP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 262.26, ALogP 1.23, HBA 4, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(CCCCC(=O)NCCCCCCCCCCNc3ccc(C4CCC(=O)NC4=O)cc3)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: XLOAJKNCMBTHGH-VKPZIYMTSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET fusion protein in human LC2 cells assessed as inhibition of phospho-RET level measured after 30 mins
Measurement: IC50 = 554.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 962.19, ALogP 7.42, HBA 14, HBD 6, PSA 226.07, QED 0.02
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZKOKPMBVSPCKTF-BRQNREJHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 774.08, ALogP 2.2, HBA 7, HBD 8, PSA 194.38, QED 0.05
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: VJXZNJHQDSIBOK-QIOIVTBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 804.1, ALogP 1.56, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O
InChIKey: JWIPYSWKJTZWIL-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.53, ALogP 3.73, HBA 9, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: CETFDWKBAAUQHG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in CHO cells assessed as suppression of beta-arrestin recruitment preincubated for 20 mins followed by PGE2 stimulation measured after 18 to 20 hrs by Tango assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: RCENUMNLZNHHOP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.53, ALogP 2.54, HBA 6, HBD 2, PSA 82.5, QED 0.66
Compound (SMILES): O=c1cccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: MOTIUZUEUYXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(C)c1
InChIKey: DIESVRDKKPTCJG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 554.56, ALogP 5.84, HBA 7, HBD 2, PSA 124.5, QED 0.24
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate
Measurement: IC50 = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): CC(C)(C)[C@@H]1Cc2c(nc3c(C(F)(F)F)cc(C4CC4)cn23)-c2[nH]c(=O)c(C(=O)O)cc21
InChIKey: VJMNSGWDWGTPND-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.44, ALogP 4.97, HBA 4, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FTPWIDNOUFZAQO-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 634.09, ALogP 3.08, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCCCC4)n3)cc2)CC1
InChIKey: HMWIALSNZLCBBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) in human HEK293T cells assessed as turnover of coumberone to coumberol by live cell coumberone reduction assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 509.63, ALogP 3.53, HBA 8, HBD 0, PSA 97.63, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as increase in DNA trapping activity measured after 180 mins by fluorescence anisotropy binding assay
Measurement: EC50 = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): C[C@@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-AOMKIAJQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: DBOSQKGNJZTGTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using FAM-labelled peptide and ATP measured after 25 mins incubation relative to control
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 616.7, ALogP 3.14, HBA 10, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): CC(F)(F)CNCCCCN.Cl.Cl
InChIKey: QTVLOIFDWIIHIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 166.22, ALogP 0.97, HBA 2, HBD 2, PSA 38.05, QED 0.58
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1
InChIKey: XOESWPIDRFQRGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at RLuc8-fused D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with beta-arrestin2-mVenus incubated for 30 mins by beta-arrestin2 recruitment assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: CTNLKYLQHLCAHL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cc(-n2ccc(Cl)n2)cnn1
InChIKey: NVQQLAGTDVCPIZ-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 3.3, HBA 8, HBD 0, PSA 84.06, QED 0.5
Compound (SMILES): C[C@@H](Oc1ccc2ncc3c(c2c1)CCOC3)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: ZZTIEDAGFODKQY-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 4.89, HBA 5, HBD 1, PSA 72.92, QED 0.52
Compound (SMILES): COc1ccc2c(CN[C@H]3CC[C@@H](Nc4ncc(C(=O)NO)cn4)CC3)cn(C)c2c1.Cl
InChIKey: XFSOUDYXWXCXSV-OKZTUQRJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition for 240 mins and measured after 120 mins of trypsin addition
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.51, ALogP 2.61, HBA 8, HBD 4, PSA 113.33, QED 0.34
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)NCCOCCOCCNC(=O)CCCCCN2/C(=C/C=C/C3=[N+](C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.F[B-](F)(F)F
InChIKey: HVUOUECZRNAZTR-UHFFFAOYSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to GFP-tagged AT1R (unknown origin) extracted from HEK293 cell membrane assessed as dissociation constant
Measurement: Kd ~ 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 1006.72
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in rhodamine123 fluorescence intensity using rhodamine123 as tracer preincubated for 30 mins followed by rhodamine 123 addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(C(F)(F)F)c3)o2)c(C(=O)O)c1
InChIKey: CDKKKFRECNVLCU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 481.43, ALogP 6.59, HBA 4, HBD 2, PSA 88.77, QED 0.32
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3F)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: SLYRYQGKFIGQJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.91, ALogP 3.38, HBA 10, HBD 1, PSA 126.63, QED 0.35
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)CCN43)C2=O)C(=O)N1
InChIKey: DGOOGLKGZDROBO-XTWCAYRSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 807.99, ALogP 5.97, HBA 9, HBD 2, PSA 114.89, QED 0.23
Compound (SMILES): COc1cncc(-c2cn[nH]c2/C=C/c2ccc(NC(=O)Nc3cc(C(C)(C)C(F)(F)F)on3)c(Cl)c2)c1
InChIKey: DZFGFFOWGLWGDC-GQCTYLIASA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 546.94, ALogP 6.78, HBA 6, HBD 3, PSA 117.96, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)on1
InChIKey: KLCBEXKZLLKSAW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha (unknown origin)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 440.51, ALogP 4.88, HBA 6, HBD 2, PSA 101.63, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(F)c(F)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(F)c(F)c(F)c1
InChIKey: QLQQULWYWPPNKX-MMXJFWRNSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 644.6, ALogP 3.21, HBA 10, HBD 4, PSA 146.8, QED 0.17
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(C5CCNCC5)ccc43)cc2)on1
InChIKey: BEOLKQFOIDOFSZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.58, ALogP 4.96, HBA 6, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DKLXYMLMWOOPAW-POCLDJOHSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 3576.21
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BODBTLOSJYHINP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 262.26, ALogP 1.23, HBA 4, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: VJXZNJHQDSIBOK-QIOIVTBTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 997 nM (pChEMBL 6)
Descriptors: MW 804.1, ALogP 1.56, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O
InChIKey: JWIPYSWKJTZWIL-XVNBXDOJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 470.53, ALogP 3.73, HBA 9, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: CETFDWKBAAUQHG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of EP1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: RCENUMNLZNHHOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.53, ALogP 2.54, HBA 6, HBD 2, PSA 82.5, QED 0.66
Compound (SMILES): O=c1cccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: MOTIUZUEUYXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using repaglinide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): CC(C)(C)[C@@H]1Cc2c(nc3c(C(F)(F)F)cc(C4CC4)cn23)-c2[nH]c(=O)c(C(=O)O)cc21
InChIKey: VJMNSGWDWGTPND-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.44, ALogP 4.97, HBA 4, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells assessed as increase in DNA trapping activity measured after 60 mins by fluorescence anisotropy binding assay
Measurement: EC50 = 9882 nM (pChEMBL 5)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): C[C@@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-AOMKIAJQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: DBOSQKGNJZTGTC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using FAM-labelled peptide and ATP measured after 25 mins incubation relative to control
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 616.7, ALogP 3.14, HBA 10, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1
InChIKey: XOESWPIDRFQRGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with GalphaoA-RLuc8/Gbeta1/Ggamma2-mVenus preincubated with dopamine for 10 mins followed by compound addition and measured after 30 mins by BRET assay
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: CTNLKYLQHLCAHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cc(-n2ccc(Cl)n2)cnn1
InChIKey: NVQQLAGTDVCPIZ-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 3.3, HBA 8, HBD 0, PSA 84.06, QED 0.5
Compound (SMILES): C[C@@H](Oc1ccc2ncc3c(c2c1)CCOC3)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: ZZTIEDAGFODKQY-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.87, ALogP 4.89, HBA 5, HBD 1, PSA 72.92, QED 0.52
Compound (SMILES): COc1ccc2c(CN[C@H]3CC[C@@H](Nc4ncc(C(=O)NO)cn4)CC3)cn(C)c2c1.Cl
InChIKey: XFSOUDYXWXCXSV-OKZTUQRJSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition for 240 mins and measured after 120 mins of trypsin addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 2.61, HBA 8, HBD 4, PSA 113.33, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3F)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: SLYRYQGKFIGQJP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using PyroGlu-Phe-Lys-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.91, ALogP 3.38, HBA 10, HBD 1, PSA 126.63, QED 0.35
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)CCN43)C2=O)C(=O)N1
InChIKey: DGOOGLKGZDROBO-XTWCAYRSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 807.99, ALogP 5.97, HBA 9, HBD 2, PSA 114.89, QED 0.23
Compound (SMILES): COc1cncc(-c2cn[nH]c2/C=C/c2ccc(NC(=O)Nc3cc(C(C)(C)C(F)(F)F)on3)c(Cl)c2)c1
InChIKey: DZFGFFOWGLWGDC-GQCTYLIASA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 546.94, ALogP 6.78, HBA 6, HBD 3, PSA 117.96, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)on1
InChIKey: KLCBEXKZLLKSAW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 440.51, ALogP 4.88, HBA 6, HBD 2, PSA 101.63, QED 0.41
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O
InChIKey: JWIPYSWKJTZWIL-XVNBXDOJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 470.53, ALogP 3.73, HBA 9, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: CETFDWKBAAUQHG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: RCENUMNLZNHHOP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) measured after 60 mins in presence of FAM-cAMP by FP assay
Measurement: IC50 = 6226 nM (pChEMBL 5.210000038146973)
Descriptors: MW 432.53, ALogP 2.54, HBA 6, HBD 2, PSA 82.5, QED 0.66
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): CC(C)(C)[C@@H]1Cc2c(nc3c(C(F)(F)F)cc(C4CC4)cn23)-c2[nH]c(=O)c(C(=O)O)cc21
InChIKey: VJMNSGWDWGTPND-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.44, ALogP 4.97, HBA 4, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human PARP3 (2 to 540 residues) expressed in Sf9 cells measured after 1 hr by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: DBOSQKGNJZTGTC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 616.7, ALogP 3.14, HBA 10, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1
InChIKey: XOESWPIDRFQRGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with Galphai1-RLuc8/Gbeta1/Ggamma2-mVenus preincubated with dopamine for 10 mins followed by compound addition and measured after 30 mins by BRET assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: CTNLKYLQHLCAHL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) measured after 60 mins in presence of FAM-cAMP by FP assay
Measurement: IC50 = 1799 nM (pChEMBL 5.75)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cc(-n2ccc(Cl)n2)cnn1
InChIKey: NVQQLAGTDVCPIZ-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WKI7
Assay: Inhibition of Mycobacterium tuberculosis GuaB
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 423.86, ALogP 3.3, HBA 8, HBD 0, PSA 84.06, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3F)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: SLYRYQGKFIGQJP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (unknown origin) using H-D-Ile-Pro-Arg-pNA-2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.91, ALogP 3.38, HBA 10, HBD 1, PSA 126.63, QED 0.35
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)CCN43)C2=O)C(=O)N1
InChIKey: DGOOGLKGZDROBO-XTWCAYRSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 807.99, ALogP 5.97, HBA 9, HBD 2, PSA 114.89, QED 0.23
Compound (SMILES): COc1cncc(-c2cn[nH]c2/C=C/c2ccc(NC(=O)Nc3cc(C(C)(C)C(F)(F)F)on3)c(Cl)c2)c1
InChIKey: DZFGFFOWGLWGDC-GQCTYLIASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin)
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 546.94, ALogP 6.78, HBA 6, HBD 3, PSA 117.96, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)on1
InChIKey: KLCBEXKZLLKSAW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 26450 nM (pChEMBL 4.579999923706055)
Descriptors: MW 440.51, ALogP 4.88, HBA 6, HBD 2, PSA 101.63, QED 0.41
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco-2 cells using estrone 3-sulfate as substrate
Measurement: IC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O
InChIKey: JWIPYSWKJTZWIL-XVNBXDOJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 470.53, ALogP 3.73, HBA 9, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: CETFDWKBAAUQHG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: RCENUMNLZNHHOP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HTT (unknown origin) expressed in HEK cells incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 432.53, ALogP 2.54, HBA 6, HBD 2, PSA 82.5, QED 0.66
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal GST-tagged recombinant human PARP5A (1001 to 1327 residues) expressed in Sf9 cells measured after 1 hr by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: DBOSQKGNJZTGTC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 616.7, ALogP 3.14, HBA 10, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1
InChIKey: XOESWPIDRFQRGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at RLuc8-fused D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with beta-arrestin2-mVenus preincubated with dopamine for 10 mins followed by compound addition and measured after 30 mins by beta-arrestin2 recruitment assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: CTNLKYLQHLCAHL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HTT (unknown origin) expressed in HEK cells incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65