lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
InChIKey: POFWRMVFWIJXHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 3.14, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD12 (469 to 701 residues) expressed in Escherichia coli Rosetta2 (DE3) after 20 hrs in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: HXZDICYKFAOZLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2(C)C
InChIKey: YNSCKPCDFIDINW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 548.67, ALogP 4.19, HBA 9, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-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 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding constant for AURKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: FARANSPYYSFHIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase H114A mutant strand transfer activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.89, ALogP 4.09, HBA 4, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OQVLOWLEEHYBJH-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at human RARgamma ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 332.44, ALogP 5.13, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to CM5 sensor chip immobilized human HSP90alpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse assessed as effect on electrically evoked vas-deferens contraction by MVD test
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1
InChIKey: GGQTUXCKDZGJDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 568.05, ALogP 5.6, HBA 8, HBD 4, PSA 130.42, QED 0.19
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: GGIPEVUWPMVPNG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.51, ALogP 6.15, HBA 7, HBD 3, PSA 100.64, QED 0.27
Compound (SMILES): Nc1ncnc2c1sc1ncccc12
InChIKey: IMEJWFYOEAPMPR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: IMJUHEKUNKCNGB-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity against LuxR mediated quorum sensing system in Vibrio fischeri ES114 expressing luxI assessed as decrease in luminescence intensity incubated for 4 to 8 hrs by bioluminescence analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 345.14, ALogP 1.27, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)=NS2(=O)=O
InChIKey: GJFBTZJQJXSNKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase H114A mutant strand transfer activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.84, ALogP 3.72, HBA 4, HBD 0, PSA 63.57, QED 0.77
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: JXKDTYDBDDKIPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.54, ALogP 6.45, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BUKWNCANUKACAQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from vasopressin V2 receptor in human kidney tissue
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 625.15, ALogP 3.01, HBA 7, HBD 3, PSA 140.28, QED 0.2
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)=NS2(=O)=O
InChIKey: KISWKCXTNCXILQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase H114A mutant strand transfer activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.28, ALogP 4.38, HBA 4, HBD 0, PSA 63.57, QED 0.72
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)c(C)n2)cn1
InChIKey: GNURBBYUBWBREM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 463.56, ALogP 3.9, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)N=C(C(=O)c1ccc3ccccc3c1)S2
InChIKey: GTCHDDIKOTUWIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase H114A mutant strand transfer activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.9, ALogP 4.88, HBA 4, HBD 0, PSA 63.57, QED 0.57
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc(Cl)cc1
InChIKey: UIOWAMBHSUSHIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase H114A mutant strand transfer activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 372.25, ALogP 4.07, HBA 4, HBD 0, PSA 63.57, QED 0.75
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc2ccccc2c1
InChIKey: SYLBPRPLMKKTLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase H114A mutant strand transfer activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 387.87, ALogP 4.57, HBA 4, HBD 0, PSA 63.57, QED 0.6
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)NS2(=O)=O
InChIKey: SKNLYQOSTABMNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase H114A mutant strand transfer activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.85, ALogP 3.24, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)NS2(=O)=O
InChIKey: XCFXWUWIGFYESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase H114A mutant strand transfer activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-KWMFLVSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccs3)C[C@]21C
InChIKey: BUZATHRTYONYQM-USEQWZDFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: YAIUGUGPACLJLY-FNDPATMQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.23, ALogP 1.91, HBA 4, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
InChIKey: WAKBUSGPUBIIBA-MGQCCGMOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.33, ALogP 1.15, HBA 4, HBD 4, PSA 104.45, QED 0.45
Compound (SMILES): Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: UUQUISLHPILFOT-BPCHHEGUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.2, ALogP 1.52, HBA 4, HBD 4, PSA 104.45, QED 0.46
Compound (SMILES): Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
InChIKey: PFIZCBLAGXSJTG-XHKGKZOVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 0.76, HBA 4, HBD 4, PSA 104.45, QED 0.45
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): COc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: ZPOFECDYIXUBJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.37, ALogP 2.31, HBA 7, HBD 1, PSA 94.82, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: IIGRUZXPSNFKHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 500, ALogP 4.27, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADETWEPXXIGKFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OZAJLQLEAWUZSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIKey: HXYXHOWEKCGYDL-MZMPZRCHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N mutant-DNA-dNTP ternary complex expressed in Escherichia coli BL21
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.53, ALogP 5.41, HBA 4, HBD 1, PSA 54.98, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2C[C@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIKey: HXYXHOWEKCGYDL-SKDZVZGDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N mutant-DNA binary complex expressed in Escherichia coli BL21
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.53, ALogP 5.41, HBA 4, HBD 1, PSA 54.98, QED 0.39
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1
InChIKey: SLAAJLIHBBZSNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.99, ALogP 4.13, HBA 6, HBD 1, PSA 66.71, QED 0.63
Compound (SMILES): CN(C)CCC1=CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: YSMNKAMHMGKRDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.96, ALogP 3.74, HBA 6, HBD 1, PSA 66.71, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
InChIKey: IFWGJAXMPXZADJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.6, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): CC(=O)Nc1c2sscc-2n(C)c1=O
InChIKey: MHMRAFONCSQAIA-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 228.3, ALogP 1.57, HBA 5, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 12194 nM (pChEMBL 4.909999847412109)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD8 (1535 to 1801 residues) expressed in Escherichia coli Rosetta2 (DE3) after 21 hrs in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: HXZDICYKFAOZLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human His-tagged JNK3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human ERK2 by IMAP assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: FARANSPYYSFHIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity in presence of magnesium
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 389.89, ALogP 4.09, HBA 4, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 assessed as Her2 degradation by cell based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor by guinea pig ileum assay
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1
InChIKey: GGQTUXCKDZGJDL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 5366 nM (pChEMBL 5.269999980926514)
Descriptors: MW 568.05, ALogP 5.6, HBA 8, HBD 4, PSA 130.42, QED 0.19
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: GGIPEVUWPMVPNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.51, ALogP 6.15, HBA 7, HBD 3, PSA 100.64, QED 0.27
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: JXKDTYDBDDKIPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 473.54, ALogP 6.45, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BUKWNCANUKACAQ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]vasopressin from human vasopressin V1b receptor expressed in CHO cells
Measurement: Ki = 3539 nM (pChEMBL 5.449999809265137)
Descriptors: MW 625.15, ALogP 3.01, HBA 7, HBD 3, PSA 140.28, QED 0.2
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)NS2(=O)=O
InChIKey: SKNLYQOSTABMNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity in presence of magnesium
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 353.85, ALogP 3.24, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)NS2(=O)=O
InChIKey: XCFXWUWIGFYESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity in presence of magnesium
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-KWMFLVSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccs3)C[C@]21C
InChIKey: BUZATHRTYONYQM-USEQWZDFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: UUQUISLHPILFOT-BPCHHEGUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 354.2, ALogP 1.52, HBA 4, HBD 4, PSA 104.45, QED 0.46
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): COc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: ZPOFECDYIXUBJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor assessed as inhibition of CGS-21680-stimulated cAMP production
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 338.37, ALogP 2.31, HBA 7, HBD 1, PSA 94.82, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: IIGRUZXPSNFKHF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from adrenergic Alpha-1B receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 500, ALogP 4.27, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADETWEPXXIGKFW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from adrenergic Alpha-1B receptor expressed in CHO cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OZAJLQLEAWUZSC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from adrenergic Alpha-1B receptor expressed in CHO cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2C[C@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIKey: HXYXHOWEKCGYDL-SKDZVZGDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N mutant-DNA-dNTP ternary complex expressed in Escherichia coli BL21
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.53, ALogP 5.41, HBA 4, HBD 1, PSA 54.98, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
InChIKey: IFWGJAXMPXZADJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 510.6, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal His-tagged human ARTD7 (482 to 678 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 3 hrs in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding constant for TLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK by IMAP assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: FARANSPYYSFHIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.89, ALogP 4.09, HBA 4, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 nucleotide binding domain
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1
InChIKey: GGQTUXCKDZGJDL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 290.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 568.05, ALogP 5.6, HBA 8, HBD 4, PSA 130.42, QED 0.19
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)NS2(=O)=O
InChIKey: SKNLYQOSTABMNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 353.85, ALogP 3.24, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)NS2(=O)=O
InChIKey: XCFXWUWIGFYESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-KWMFLVSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccs3)C[C@]21C
InChIKey: BUZATHRTYONYQM-USEQWZDFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: IIGRUZXPSNFKHF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 500, ALogP 4.27, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADETWEPXXIGKFW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OZAJLQLEAWUZSC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal His-tagged Z-basic-fused human ARTD6 (873 to 1161 residues) expressed in Escherichia coli Rosetta2 (DE3) using TCEP as substrate after 18 hrs in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human Fyn by IMAP assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27