lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-PQXWDWFGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-IKGGRYGDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](O)[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(OC)cc(OC)c4)[C@H]3O)O[C@H](CO)[C@@H]2O)c1
InChIKey: CZZCSQYFZOHBHP-VAQONORSSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 684.72, ALogP -1.77, HBA 15, HBD 8, PSA 234.96, QED 0.12
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KCBZSNWCUJBMHF-UHFFFAOYSA-F
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1329.26
Compound (SMILES): CCCCOC(=O)Sc1nc2ccccc2o1
InChIKey: MJTKQBGLMBYWSU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 3107.12 nM (pChEMBL 5.510000228881836)
Descriptors: MW 251.31, ALogP 3.86, HBA 5, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)n1nnc2ccccc21
InChIKey: NZWRTQOXOOHDTB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 253.26, ALogP 2.13, HBA 5, HBD 0, PSA 57.01, QED 0.7
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: VLIFIGMDNURHMV-UMSFTDKQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was tested for inhibition against rat Bradykinin receptor B1
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 601.76, ALogP 5.73, HBA 6, HBD 2, PSA 93.17, QED 0.26
Compound (SMILES): CCN(Cc1cccnc1)C(=O)c1ccc(Cl)c([C@]2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.Cl
InChIKey: YDPSKBZTMQDVAD-WAQYZQTGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterine strips assessed as inhibition of oxytocin-induced contraction
Measurement: Kd = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 604.53, ALogP 6.92, HBA 5, HBD 0, PSA 71.97, QED 0.21
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C1CC1
InChIKey: JDXZKARLDZENPM-BWBBJGPYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 receptor expressed in CHO cells assessed as inhibition of forskolin-induced increase of cAMP level
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C1CCCCC1
InChIKey: PKIAMLDRUKFNIH-KATARQTJSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 receptor expressed in CHO cells assessed as inhibition of forskolin-induced increase of cAMP level
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): S=C(Nc1ccccn1)Nc1ccccc1Cl
InChIKey: ZRDDWFAJQXEXAI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity in presence of Triton X-100 as detergent
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 263.75, ALogP 3.54, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccccc3)ccc2[nH]1
InChIKey: GXRAVFCYXQCDLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 250.3, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): O=Nc1c(-c2ccccc2)cc2ccccn12
InChIKey: DSKALQAVJDUVQW-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.25, ALogP 4, HBA 3, HBD 0, PSA 33.84, QED 0.6
Compound (SMILES): Cc1cc2cc(NC(=O)c3cccc(Cl)c3)ccc2[nH]1
InChIKey: SSPHXZNBIVJTMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 284.75, ALogP 4.38, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): Cc1cc2cc(NC(=O)C3CCCCC3)ccc2[nH]1
InChIKey: VFQGCSZINPSFBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 18290 nM (pChEMBL 4.739999771118164)
Descriptors: MW 256.35, ALogP 4, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): O=C1Cc2cc(OC(=O)c3ccccc3)ccc2O1
InChIKey: XEJNGIWUKCFTGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.24, ALogP 2.37, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XBMYGWDNDKJGAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 275.35, ALogP 4.29, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCC3)n2)c(Cl)c1
InChIKey: LJDWNJHXJAENBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.25, ALogP 5.46, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): O=C1Cc2cc(OC(=O)c3cccc(Cl)c3)ccc2O1
InChIKey: SSTJIOSNVDVGCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.69, ALogP 3.02, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HEVKQILECXRYNK-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 585.7, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HEVKQILECXRYNK-ZIZDPRJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FSPHKCSMYIGZLU-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 621.76, ALogP 1, HBA 7, HBD 5, PSA 184.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FSPHKCSMYIGZLU-ZIZDPRJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 621.76, ALogP 1, HBA 7, HBD 5, PSA 184.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UNASWFPNYIABKP-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 607.73, ALogP 0.61, HBA 7, HBD 5, PSA 184.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UNASWFPNYIABKP-UNFRKHOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 607.73, ALogP 0.61, HBA 7, HBD 5, PSA 184.92, QED 0.19
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCC3)n2)c(F)c1
InChIKey: JSAGSTLNHOZIBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 293.34, ALogP 4.43, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: DXJZMDHZORRCLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 305.83, ALogP 5.2, HBA 4, HBD 1, PSA 37.28, QED 0.79
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: PTYUVQNFUDLXLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 289.38, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: KHLVZVWWHKJADP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 3689 nM (pChEMBL 5.429999828338623)
Descriptors: MW 285.42, ALogP 4.85, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): COC(=O)[C@H](c1ccc(N)cc1)[C@H]1CCCCN1
InChIKey: RWBBMMXWHVZGGM-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 248.33, ALogP 1.67, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): O=C(NCCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: MBIPYJDZEIXYNV-SCODVAETSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 754.82, ALogP -1.79, HBA 17, HBD 8, PSA 259.46, QED 0.07
Compound (SMILES): COC1CCC2C(Cc3cccc(O)c3)=NCCC2C1
InChIKey: LLTZPBVPOYOPMQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 3.21, HBA 3, HBD 1, PSA 41.82, QED 0.92
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1
InChIKey: KYFGACYORZGXNM-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.21, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(C(=O)NCc4ccccc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: WSKGVZYQSPPRJM-ADXYMSLTSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 581.58, ALogP -3.2, HBA 14, HBD 7, PSA 226.98, QED 0.15
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(C(=O)Nc4cccc5ccccc45)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: NYCHVOGJYRSEEK-NGTTVLEASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 617.61, ALogP -1.72, HBA 14, HBD 7, PSA 226.98, QED 0.14
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCCC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: MVTBKMFCNHAEHU-YJYVSZKDSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 658.73, ALogP -2.68, HBA 17, HBD 8, PSA 259.46, QED 0.1
Compound (SMILES): O=C(NCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: YSEDRRHHNFQPAP-XJAYPJHFSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 726.77, ALogP -1.88, HBA 17, HBD 8, PSA 259.46, QED 0.08
Compound (SMILES): C=CCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCC=C)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: YFEXMDNNGSBKCD-XHUDOCLYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 626.65, ALogP -3.91, HBA 17, HBD 8, PSA 259.46, QED 0.1
Compound (SMILES): CC(O)CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCC(C)O)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: XENMMIMWSABZKP-FYNBYZPISA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 662.68, ALogP -5.52, HBA 19, HBD 10, PSA 299.92, QED 0.1
Compound (SMILES): COCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCOC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: IGZMVQIQMLJKRT-XHUDOCLYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 662.68, ALogP -4.98, HBA 19, HBD 8, PSA 277.92, QED 0.09
Compound (SMILES): COC1=CCC2=C(CCNC2Cc2ccccc2O)C1
InChIKey: FVEYYRFWCXVVTP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 2.92, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIKey: FRDKCJHFGXPOAW-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(C#N)cc3)cs2)CC1
InChIKey: MIJORRJONMCVIG-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: VKHBISVTMMOAPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.86, ALogP 5.59, HBA 4, HBD 1, PSA 37.28, QED 0.59
Compound (SMILES): C[C@H]1CN(CC(=O)N(C)c2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: JTGRNPYKTUVLFU-XKDCRVNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.49, ALogP 3.58, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): CCN(C(=O)CN1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12)c1ccccc1
InChIKey: OQTGVOPTUXMAMC-WPSZSDGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.52, ALogP 3.97, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: AQQDXLPBCNHRIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 470.66, ALogP 4.85, HBA 5, HBD 1, PSA 42.84, QED 0.51
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: MHNXSUUHELFLSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2 receptor expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.67, ALogP 5.45, HBA 4, HBD 1, PSA 29.95, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F
InChIKey: HKLWSBIHHHYTLH-FQEVSTJZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: NGYZSQNQKKMNLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 303.41, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(Cl)c1
InChIKey: CJSWQSHRFRRFMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.31, ALogP 6.24, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(F)c1
InChIKey: RHWSSVMHPLYFAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.4, ALogP 5.21, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-ZJPWWDJASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tissue
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: JFUAWXPBHXKZGA-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in HFF assessed as induction of aromatase activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.38, ALogP 4.61, HBA 3, HBD 3, PSA 69.14, QED 0.55
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: UCWWMUPWYRSGBY-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in HFF assessed as induction of aromatase activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.38, ALogP 4.61, HBA 3, HBD 3, PSA 69.14, QED 0.55
Compound (SMILES): O=S(=O)(O)c1ccc2c(/N=N/c3c(O)ccc4ccccc34)cccc2c1
InChIKey: COUYJSSQPKTVIQ-QURGRASLSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 378.41, ALogP 5.36, HBA 5, HBD 2, PSA 99.32, QED 0.37
Compound (SMILES): CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: CLQKYKMZHKKMTO-WJLPNDTHSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin 8 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 574.57, ALogP -5.02, HBA 17, HBD 8, PSA 259.46, QED 0.15
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: QJCBQFLDMBXVFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 299.44, ALogP 5.24, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: MOFMTHLKCLOKNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 5025 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.44, ALogP 4.94, HBA 5, HBD 1, PSA 46.51, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: QZZAILZNINUTIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.41, ALogP 4.84, HBA 6, HBD 1, PSA 80.42, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1cccc(OC)c13
InChIKey: QZROPLIDAWQBNN-QKLQHJQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 311.43, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1cccc(O)c13
InChIKey: CHLAGOZHUBOHOU-BHIYHBOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 315.41, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1ccccc1
InChIKey: ULOAOMMDFZMTER-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.39, ALogP 4.77, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIKey: ANPFZNKOHNLVIS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 380.39, ALogP 4.91, HBA 2, HBD 2, PSA 48.91, QED 0.62
Compound (SMILES): COc1ccc([C@@H](C)CN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KAZRQWNQMDRZLD-AQWUKCDYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Blockade of human HCN4 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 24940 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.61, ALogP 4.37, HBA 6, HBD 0, PSA 60.47, QED 0.45
Compound (SMILES): COc1ccc(CCN(C)C/C=C/CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: MNTPOTAUHGJRTD-VOTSOKGWSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Blockade of human HCN4 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.58, ALogP 3.81, HBA 6, HBD 0, PSA 60.47, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCC6)ncn4-5)CC3)cccc2n1
InChIKey: HKLFFMXMBRRWHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.65, ALogP 4.27, HBA 7, HBD 1, PSA 75.52, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): Cc1cc(O)c2c(O)cccc2c1-c1cc(=O)cc(O)o1
InChIKey: MQXUOBANQWOATN-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of recombinant full length HuR assessed as protein interaction with TMR-labeled A/U-rich element of IL-2 by confocal fluctuation spectroscopy
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: MJALZBJFTIQSSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2C1CCCC1
InChIKey: IWGLXKVBQSBQMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(Br)cc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: FXCRGRHHHOSJRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.23, ALogP 3.43, HBA 6, HBD 1, PSA 78.85, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: FRKWMLCUONAHJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.37, ALogP 2.9, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCC(C)C3)c3ncnc(N)c23)cc1O
InChIKey: RHFWTFDTRBFIHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 339.4, ALogP 3.15, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O
InChIKey: LBRPXBJBDBBMNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 312.33, ALogP 0.93, HBA 8, HBD 3, PSA 111.11, QED 0.66
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: YYVUOZULIDAKRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(Oc4ccccc4)c3)c12
InChIKey: UHEYNNXOPKMSPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: XLCLMAZCEFJFTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.19, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2ccc3cnccc3c2)c2c(N)ncnc21
InChIKey: MLYMHKQJJPVNAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3ccncc3c2)c2c(N)ncnc21
InChIKey: MONJJHLZSIEMDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2n1
InChIKey: KFBBXKBRSICFJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.38, ALogP 3.51, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
InChIKey: QUDMHFVRKBVGBY-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced increase in intracellular calcium level treated 15 mins before agonist challenge measured after 1 hr by FLIPR assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 420.56, ALogP 2.48, HBA 7, HBD 1, PSA 60.14, QED 0.68
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccccc1
InChIKey: WXWGZIFOXZNBIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 500.58, ALogP 6.43, HBA 6, HBD 1, PSA 76.88, QED 0.3
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCCC6)ncn4-5)CC3)cccc2n1
InChIKey: NHJGZNMVTILZTQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 536.68, ALogP 4.66, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(Br)c2)c2c(N)ncnc21
InChIKey: QYPSALIXKCRYNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): COCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1Br
InChIKey: JSGRAJRLMWHOTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.26, ALogP 3.4, HBA 7, HBD 1, PSA 88.08, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCC1
InChIKey: HRRMXIICSWVXIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 360.22, ALogP 3.27, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): COc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O
InChIKey: BJNPYRHGWJVECX-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.36, ALogP 1.32, HBA 8, HBD 3, PSA 111.11, QED 0.67
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: HVUAYFFHDRNLOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.4, ALogP 3.29, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: CJFWNLXLAAHQJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: QZYQUDYDLUIEAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.35, ALogP 3.18, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4c(Cl)cccc4Cl)c3)c12
InChIKey: OKVMRMKMAISZAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.24, ALogP 4.49, HBA 5, HBD 2, PSA 89.71, QED 0.54
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: KTTGLAHMSDMRLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PNEGWAQERPTPDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: MRCFTWAYZAHAFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(C(=O)O)c4)NC3=O)o2)c([N+](=O)[O-])cc1C
InChIKey: RTHRCOIONCZINZ-JMIUGGIZSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Activation of human AMPK alpha2 (1 to 398) expressed in African green monkey COS7 cells
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 497.92, ALogP 5.71, HBA 7, HBD 2, PSA 135.04, QED 0.26
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NCC6CC6)ncn4-5)CC3)cccc2n1
InChIKey: RKTWFMDUKBINRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.65, ALogP 4.13, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2OCC(c3ccccc3)(c3ccccc3)O2)CC1
InChIKey: XRKSDOUDYWUZPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-DKXQDJALSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XLFYOIVELARSKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCCC1
InChIKey: LVUGPVDXTSJQQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 374.24, ALogP 3.66, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CC(C)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: CJMMCIXRPVLDBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): C[C@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: KLQFQJDEPBUNAK-SSDOTTSWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 302.31, ALogP 1.44, HBA 7, HBD 3, PSA 115.87, QED 0.67