lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIKey: RCACDZUECGFLCL-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins by scintillation proximity assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 567.52, ALogP 4.26, HBA 5, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c(=O)[nH]n1
InChIKey: ZEMAGZGUDVMJNC-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.52, ALogP 3.58, HBA 4, HBD 2, PSA 98.4, QED 0.58
Compound (SMILES): O=C1NC(=O)C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)N1
InChIKey: NKCVPKFVQNFFQV-IUODEOHRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins by scintillation proximity assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 517.46, ALogP 1.99, HBA 4, HBD 3, PSA 110.85, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)N=C(c1ccccc1)NC2=O
InChIKey: MVAQCRCFWCLMTI-WIYYLYMNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.55, ALogP 3.72, HBA 4, HBD 2, PSA 94.11, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)CC(c1ccccc1)NC2=O
InChIKey: WUJIDDIKIOHUSX-YNDSPKASSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 578.58, ALogP 4.65, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c2cccnc2N1
InChIKey: QQUAFLOYNUYKDZ-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 565.54, ALogP 4.08, HBA 4, HBD 2, PSA 94.64, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: DTPCIABSJKTYIF-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 551.52, ALogP 3.69, HBA 4, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)C(=O)N1
InChIKey: UQVRWPYEWCIZTB-CZUORRHYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 5 mins by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 516.47, ALogP 2.44, HBA 4, HBD 2, PSA 98.82, QED 0.48
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O
InChIKey: OGCWBOKRFBYXTR-NVNXTCNLSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.84, ALogP 3.9, HBA 7, HBD 1, PSA 114.12, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): N#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SKKNGTJHVDVDQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 5957 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.84, ALogP 2.65, HBA 4, HBD 1, PSA 89.85, QED 0.89
Compound (SMILES): Cc1ccccc1C(C)OC1=NCCN1
InChIKey: NGYGSYPEYBVPQK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 204.27, ALogP 2.03, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2COCC1c1cn[nH]c1C2
InChIKey: RGUPYBOUXQTOCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.8, ALogP 1.75, HBA 4, HBD 1, PSA 75.29, QED 0.9
Compound (SMILES): O=C(O)c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1O
InChIKey: DBUKLJHVMCKPSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX-1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.21, ALogP 2.31, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)cc(F)c2Cl)c1
InChIKey: JDKMJELQOXOOJD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 444.25, ALogP 5.23, HBA 6, HBD 2, PSA 109.84, QED 0.44
Compound (SMILES): O=C(O)c1cc(-c2ccn(C(F)F)c(=O)c2)ccc1O
InChIKey: KILQIWKOCXSELP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX-1 by enzyme immuno assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 281.21, ALogP 2.31, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc3c(c1)OCO3)O2
InChIKey: DMMQXURQRMNSBM-NSWCWGQASA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.38, ALogP 4.69, HBA 4, HBD 0, PSA 36.92, QED 0.82
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1C(=O)O
InChIKey: QWGFBJWNBZWBPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX-1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.33, ALogP 1.43, HBA 6, HBD 2, PSA 122.54, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: KXJRYNOBBVODML-IZZDOVSWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 273.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 276.26, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC(=O)c1ccc2c(n1)c(S(=O)(=O)c1cccc(F)c1)cn2CCN(C)C
InChIKey: UNKWYRPAWUIZDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonistic activity at human HT6 receptor expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.45, ALogP 2.77, HBA 6, HBD 0, PSA 72.27, QED 0.61
Compound (SMILES): CC(=O)c1ccc2c(n1)c(S(=O)(=O)c1ccc(Br)cc1)cn2CCN(C)C
InChIKey: MNSUYECFOJCVNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonistic activity at human HT6 receptor expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.36, ALogP 3.4, HBA 6, HBD 0, PSA 72.27, QED 0.54
Compound (SMILES): C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@](OC)([C@H]1O)[C@H]2O
InChIKey: OHVTXDBRSOSKKO-BHIPVSGSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.5, ALogP 2.45, HBA 7, HBD 2, PSA 86.61, QED 0.62
Compound (SMILES): CC(=O)c1ccc2c(n1)c(S(=O)(=O)c1cccc3ccccc13)cn2CCN(C)C
InChIKey: UYYKMNSBARHQDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonistic activity at human HT6 receptor expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 421.52, ALogP 3.79, HBA 6, HBD 0, PSA 72.27, QED 0.44
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(F)c2)c2ncccc21
InChIKey: YZDYWZFCJUPQRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonistic activity at human HT6 receptor expressed in HeLa cells assessed as intracellular cAMP level by radioimmunoassay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 319.36, ALogP 1.97, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CC(=O)NS(=O)(=O)c1cc(-c2ccn(C(F)F)c(=O)c2)ccc1C(=O)O
InChIKey: DIRIVBQYONNWEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX-1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.33, ALogP 1.43, HBA 6, HBD 2, PSA 122.54, QED 0.8
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1
InChIKey: VFOCEOYWSCCVOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.34, ALogP 2.63, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): Cc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KTPAQUKUOMIFDN-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 = 11710 nM (pChEMBL 4.929999828338623)
Descriptors: MW 313.34, ALogP 2.96, HBA 6, HBD 3, PSA 91.41, QED 0.67
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccccn2)ncn1
InChIKey: AESKVXGNIRQPSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.34, ALogP 1.78, HBA 8, HBD 2, PSA 106.91, QED 0.59
Compound (SMILES): CC[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: BTOVCFAIIUJMFA-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.4, ALogP 3.47, HBA 7, HBD 2, PSA 94.02, QED 0.56
Compound (SMILES): CCC[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: XCZBUTZZORQJOU-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.43, ALogP 3.86, HBA 7, HBD 2, PSA 94.02, QED 0.53
Compound (SMILES): CCN(C(=O)c1ccc(CO[N+](=O)[O-])cc1)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: MGYQOULZLCGAGW-NHYWBVRUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by CO2 hydrase stopped flow assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 503.58, ALogP 1.87, HBA 9, HBD 1, PSA 166.98, QED 0.44
Compound (SMILES): Cc1cc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: KIMQVFJKYTXAFU-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 = 13730 nM (pChEMBL 4.860000133514404)
Descriptors: MW 314.33, ALogP 2.35, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): CCN(C(=O)CCCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: NURFQAXKIXSLRE-AAEUAGOBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by CO2 hydrase stopped flow assay
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 483.59, ALogP 1.62, HBA 9, HBD 1, PSA 166.98, QED 0.3
Compound (SMILES): CC(C)[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: HHUWJVYTBKEMON-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.43, ALogP 3.72, HBA 7, HBD 2, PSA 94.02, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: MTUNOSRERUFMFB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.44, ALogP 2.9, HBA 6, HBD 2, PSA 97.97, QED 0.76
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-JTQLQIEISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(N[C@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): CCN(CCC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: DWPLJUAHYRWOBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.48, ALogP 2.79, HBA 8, HBD 1, PSA 105.54, QED 0.6
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccc(F)cc2)ncn1
InChIKey: NDEINSMNUHKCPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.35, ALogP 2.52, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(NC(C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 = 25050 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KJMALBRUCRDMTE-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.35, ALogP 2.83, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccc(Cl)cc2)ncn1
InChIKey: DOIVHRUKMVCXKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.8, ALogP 3.03, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): CCN(C(=O)OCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: WMNLMYBKRKWSIH-ONGXEEELSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by CO2 hydrase stopped flow assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 471.54, ALogP 1.06, HBA 10, HBD 1, PSA 176.21, QED 0.33
Compound (SMILES): CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: QKMYYRKWTLURAF-JQWIXIFHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by CO2 hydrase stopped flow assay
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.56, ALogP 1.45, HBA 10, HBD 1, PSA 176.21, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: NUUZIPNBPALDNV-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.36, ALogP 3.11, HBA 7, HBD 2, PSA 112.4, QED 0.72
Compound (SMILES): Cc1cc(Nc2nc(O[C@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: NUUZIPNBPALDNV-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using 5 mM ATP as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.36, ALogP 3.11, HBA 7, HBD 2, PSA 112.4, QED 0.72
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(OCc2ccc(F)cc2)ncn1
InChIKey: ORAFRUSBDQFMFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.33, ALogP 2.49, HBA 7, HBD 1, PSA 91.22, QED 0.62
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1
InChIKey: AKILHWBTOZTDGA-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 331.38, ALogP 2.94, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccccc1
InChIKey: AKILHWBTOZTDGA-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 331.38, ALogP 2.94, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(NCc2ccccc2)ncn1
InChIKey: SQORTIXACHFWII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.36, ALogP 2.38, HBA 7, HBD 2, PSA 94.02, QED 0.6
Compound (SMILES): CCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: RFISBOUXKIOATP-QCZWPSDZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by CO2 hydrase stopped flow assay
Measurement: Ki = 3905 nM (pChEMBL 5.409999847412109)
Descriptors: MW 532.53, ALogP 0.25, HBA 13, HBD 1, PSA 228.58, QED 0.32
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2
InChIKey: FLEORYUEILNRHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 378.52, ALogP 3.98, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCCC3)c3ccccc23)C1(C)C
InChIKey: LVQLXZWACOKCSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 366.55, ALogP 5.38, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCC(F)(F)F)c3ccccc23)C1(C)C
InChIKey: PEXYKZYTXIEEOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 351.41, ALogP 5.85, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCO)c3ccccc23)C1(C)C
InChIKey: STILHVATXDOGFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.39, ALogP 3.5, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCO)c3ccccc23)C1(C)C
InChIKey: FLCAAEFYUCAUDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 299.41, ALogP 3.89, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3cccnc3)c3ccccc23)C1(C)C
InChIKey: BXMCCNCBNXREJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3cccs3)c3ccccc23)C1(C)C
InChIKey: YWZNODBTGLYMLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3OCCO3)c3ccccc23)C1(C)C
InChIKey: OLJWQVYPTVQZJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 327.42, ALogP 3.88, HBA 4, HBD 0, PSA 40.46, QED 0.8
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C1CCCC1
InChIKey: UKZQAPQRIDWZDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 311.43, ALogP 4.44, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCO)c3ccccc23)C1(C)C
InChIKey: FLRZCGZOXGSCNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 313.44, ALogP 4.28, HBA 3, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccncc3)c3ccccc23)C1(C)C
InChIKey: BGFKVHMAXAORKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOC3=O)c3ccccc23)C1(C)C
InChIKey: QFKHXFSKJAJGEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 354.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCCO)c3ccccc23)C1(C)C
InChIKey: AFWBYMXUEMOBRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 327.47, ALogP 4.67, HBA 3, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): COCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RENOYULSYYKUBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.41, ALogP 4.15, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccsc3)c3ccccc23)C1(C)C
InChIKey: KWTXZVBKQWNQBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCC1
InChIKey: BKMZISGAQBQGPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 340.47, ALogP 3.74, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): Cc1ncsc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ARYJPFLXYGJGJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.53, ALogP 5.51, HBA 4, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: HMOPMYJKQNREEU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 474.59, ALogP 4.81, HBA 6, HBD 2, PSA 93.21, QED 0.4
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3nsc(Cl)n3)c3ccccc23)C1(C)C
InChIKey: MQXCAMSGAGAYKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.94, ALogP 5.25, HBA 5, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC(F)(F)C1(F)F
InChIKey: ACLHVQFTZBYNIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 383.38, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccccn3)c3ccccc23)C1(C)C
InChIKey: BRJKUDRVPYJFBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCCC1
InChIKey: VFBDLAVMFPXUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 354.49, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): CC[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: FJDXEYUKDXDFBU-WGSAOQKQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.52, ALogP 4.37, HBA 4, HBD 0, PSA 34.47, QED 0.71
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC1(Cl)Cl
InChIKey: BBFYMAXRHYOFPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 366.29, ALogP 4.83, HBA 3, HBD 0, PSA 31.23, QED 0.57
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MOBWRRIAIHYXLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: WVHIAQROMOAWTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 353.51, ALogP 5.32, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2
InChIKey: WBROYFRREDXBEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 363.5, ALogP 5.08, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MXYGYXJITVPIQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 313.44, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.58
Compound (SMILES): CSCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NIMZZWGHIZCSPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 343.54, ALogP 5.65, HBA 3, HBD 0, PSA 22, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC(=O)O)c3ccccc23)C1(C)C
InChIKey: SROHPRYBUYXISC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.98, HBA 3, HBD 1, PSA 59.3, QED 0.85
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3cccnc3)c3ccccc23)C1(C)C
InChIKey: VWRXGNJCEZNZLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccncc3)c3ccccc23)C1(C)C
InChIKey: VJRKAFPJRKTWQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC(C3)O1)C2
InChIKey: OMGBHSJGIZWCCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): CN(C)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: YDYHNPCJDOAHPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 312.46, ALogP 4.07, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOC3)c3ccccc23)C1(C)C
InChIKey: RKJJVEGZZUFFPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 325.45, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCC3=O)c3ccccc23)C1(C)C
InChIKey: LSAOZBCBKOHDGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 4.13, HBA 3, HBD 0, PSA 42.31, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3C(=O)CCC3=O)c3ccccc23)C1(C)C
InChIKey: AVPCNOHVEKLSOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 3.66, HBA 4, HBD 0, PSA 59.38, QED 0.6
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: BNAHRZBQOFOAKQ-MXVIHJGJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.55, ALogP 4.62, HBA 4, HBD 0, PSA 34.47, QED 0.68
Compound (SMILES): CCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: BKFRFHCIZQYHLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 283.42, ALogP 4.92, HBA 2, HBD 0, PSA 22, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC(N)=O)c3ccccc23)C1(C)C
InChIKey: PAWWZSJHBLZQQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 3.38, HBA 3, HBD 1, PSA 65.09, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIKey: KFVULQMXFMTEBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.51, ALogP 5.48, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCC3)c3ccccc23)C1(C)C
InChIKey: MQPONNJJCYUNBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 338.5, ALogP 4.6, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCC3)c3ccccc23)C1(C)C
InChIKey: MMUASABJIUTYHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): COC(=O)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ANOMNNUJQGKDNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 327.42, ALogP 4.07, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): CC(=O)CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RRANDYHKXBZJMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.48, ALogP 5.27, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCn3cccc3)c3ccccc23)C1(C)C
InChIKey: MTQZKYPRMZHIBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.46, ALogP 5.01, HBA 3, HBD 0, PSA 26.93, QED 0.6
Compound (SMILES): Cn1ccnc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: BYPMRDDODQUEJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 4.48, HBA 4, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: WHHNPKDWXUKGLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 297.44, ALogP 5.31, HBA 2, HBD 0, PSA 22, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NBMMIBNZVQFQEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 311.47, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.5
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C1(C)C
InChIKey: MTSXZJMASRYJFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.46, ALogP 5.55, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)ccc1C
InChIKey: SNHBDICPEUWKFO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.56, ALogP 3.9, HBA 8, HBD 3, PSA 130.51, QED 0.32
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UULHHVIKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1.[I-]
InChIKey: QCMYAVMNHSOOKW-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 332.47, ALogP 5.37, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ccnc4ccc(N)cc34)cc2)c1
InChIKey: MKHUGLZLKVCOGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of JNK2 by enzyme fragment complementation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.63, ALogP 7, HBA 6, HBD 4, PSA 109.89, QED 0.19
Compound (SMILES): c1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: UVUFQEMGPJPSIS-SKBVVQJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 372.56, ALogP 5.9, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): CCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FUFRFLWNWBDQQA-BUOVLAQMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.55, ALogP 4.69, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): Oc1cc2c(cc1C(O)CCCCC(O)c1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: WXOUBYSCCFVWLI-AZHDDYPTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 737.08, ALogP 9.14, HBA 6, HBD 4, PSA 87.4, QED 0.17
Compound (SMILES): Oc1cc2c(cc1C(O)CCCCCCCCCCC(O)c1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: UFXAVXCMLJAXQF-XLINVPOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 821.24, ALogP 11.48, HBA 6, HBD 4, PSA 87.4, QED 0.12
Compound (SMILES): c1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: WFGYABIAABXTFI-KJYTXNCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.61, ALogP 6.16, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: XQGIJHKNYXVEPO-VXQMPNGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.58, ALogP 5.8, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: SUXXOTJQDOHOGI-KJYTXNCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.61, ALogP 6.3, HBA 3, HBD 1, PSA 24.5, QED 0.62