lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIKey: ZLJZDYOBXVOTSA-XMMPIXPASA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): Cc1cccc(C#N)c1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1
InChIKey: LXXVOFSEARSYCJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.39, ALogP 4.08, HBA 7, HBD 1, PSA 88.65, QED 0.59
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ccccn4)cc23)n1
InChIKey: PBJSTJDOBCOIKM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.34, ALogP 3.29, HBA 7, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc2oc(CCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cc2c1
InChIKey: AANMNNSUDXTLGF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 592.06, ALogP 8.61, HBA 3, HBD 1, PSA 53.68, QED 0.17
Compound (SMILES): O=C(O)Cc1ccc2cc(CCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)oc2c1
InChIKey: ZCCZMYDWILRCGU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 592.06, ALogP 8.61, HBA 3, HBD 1, PSA 53.68, QED 0.17
Compound (SMILES): CC(C)(C(=O)O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: IAXOISXBOXYVMG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 610.12, ALogP 8.82, HBA 3, HBD 1, PSA 49.77, QED 0.15
Compound (SMILES): CC(C(=O)O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: AVNLUJALSLNPNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 596.09, ALogP 8.65, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): CCC(CC)(C(=O)O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: TYOGYVGOHLVBEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 638.17, ALogP 9.6, HBA 3, HBD 1, PSA 49.77, QED 0.13
Compound (SMILES): C[C@H](CCOc1cccc(C(C)(C)C(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIKey: DWBDSQMGSRVGMI-RUZDIDTESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 624.14, ALogP 9.21, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): CCn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
InChIKey: CKHWLHPHVXMPHI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.46, ALogP 3.92, HBA 8, HBD 1, PSA 99, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3cc[nH]n3)c2c1
InChIKey: RXGYMTMITMREME-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.41, ALogP 3.43, HBA 7, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4cnccn4)cc23)n1
InChIKey: VDNZMIFVFXYAMK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.33, ALogP 2.69, HBA 8, HBD 1, PSA 90.64, QED 0.62
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ccncn4)cc23)n1
InChIKey: SKHAEWHXUGHODE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.33, ALogP 2.69, HBA 8, HBD 1, PSA 90.64, QED 0.62
Compound (SMILES): COc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC
InChIKey: RNLQQRFAMDEKKT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 458.52, ALogP 5.72, HBA 8, HBD 1, PSA 87.62, QED 0.36
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c(-c2ccccn2)nc1C
InChIKey: IMQLUYVCVAGOQD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 453.55, ALogP 5.53, HBA 7, HBD 1, PSA 72.4, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(-c2ccccn2)nc1C
InChIKey: MOALCIOHALXUMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.52, ALogP 4.34, HBA 7, HBD 2, PSA 120.09, QED 0.45
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2ccccc2)N1
InChIKey: JPHQETJAWFRRBM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 217.28, ALogP 1.11, HBA 5, HBD 3, PSA 74.8, QED 0.66
Compound (SMILES): Cn1cnnc1Sc1ccc2ncnc(Nc3nccs3)c2c1
InChIKey: NSAWKSYKZABCHW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.43, ALogP 3.11, HBA 9, HBD 1, PSA 81.41, QED 0.61
Compound (SMILES): Cc1csc(Nc2ncnc3ccc(Sc4nncn4C)cc23)n1
InChIKey: DPRXXHHICPMXGX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 355.45, ALogP 3.42, HBA 9, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): Cc1nsc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
InChIKey: KLYQDJNGFRQPRS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.47, ALogP 3.87, HBA 9, HBD 1, PSA 106.96, QED 0.51
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3ccccn3)c2c1
InChIKey: GBCXGXUCWUJGOS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 410.43, ALogP 4.1, HBA 7, HBD 1, PSA 94.07, QED 0.53
Compound (SMILES): COc1cc(Nc2cc(Oc3ccc(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC
InChIKey: JUQWKHUSDMGHQR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.49, ALogP 5.41, HBA 8, HBD 1, PSA 87.62, QED 0.39
Compound (SMILES): COc1cc(Nc2cc(Oc3ccc(C)nc3C)ccn2)cc(OC)c1OC
InChIKey: ZHZJGNQEDNIJJP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.43, ALogP 4.66, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIKey: FZRDTEBLFOXQQJ-UUASQNMZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 526.25, ALogP 6.39, HBA 4, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: NJKBQFTUKUHCGH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measured after 180 mins by fluorescence assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 251.38, ALogP 2.87, HBA 5, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: QVZUGQRQIVYFQX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.44, ALogP 2.81, HBA 7, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): CCc1ccc(-c2ccc3sc4c(=O)[nH]c(CN(C)C)nc4c3c2)cc1
InChIKey: JSOJYCSDBKJYSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 363.49, ALogP 4.43, HBA 4, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccccc3)cc12
InChIKey: RVEDMOLIJBWGQX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 377.47, ALogP 3.37, HBA 5, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: VICVZCMBYDYFRR-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.41, ALogP -0.97, HBA 10, HBD 4, PSA 147.31, QED 0.4
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1
InChIKey: CPHAAKSWOQSYIW-AATRIKPKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 325.44, ALogP 3.62, HBA 4, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(C#N)cc4)cc32)c(=O)[nH]1
InChIKey: PZACVAVZCMGALO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 360.44, ALogP 3.74, HBA 5, HBD 1, PSA 72.78, QED 0.6
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QPMWMOJXQPUBBF-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 381.39, ALogP -0.12, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CCC(=O)N(c1ccc(C(C)NC(=O)[C@H]2O[C@@H](c3nc4c(NC5CCCC5)ncnc4[nH]3)[C@H](O)[C@@H]2O)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BNEDSCDAJNXWFC-QUKQHMBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 710.88, ALogP 4.2, HBA 10, HBD 5, PSA 168.83, QED 0.14
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1
InChIKey: PJNOYUGDEFSKQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 351.43, ALogP 3.57, HBA 5, HBD 2, PSA 69.22, QED 0.59
Compound (SMILES): CONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GWYJBOYUQUUQGN-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.39, ALogP -0.19, HBA 10, HBD 4, PSA 134.78, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XYTDRWRAFKROSX-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 454.44, ALogP -0.43, HBA 11, HBD 4, PSA 152.88, QED 0.3
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccccc4)cc32)c(=O)[nH]1
InChIKey: KSFKMCQSTBWUED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 335.43, ALogP 3.87, HBA 4, HBD 1, PSA 48.99, QED 0.62
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): CC(=O)N1CCN(C)CC1
InChIKey: YSDBJKNOEWSFGA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 142.2, ALogP -0.22, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Br)cc12
InChIKey: SLGWCOFFSAFFES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.27, ALogP 4.22, HBA 5, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): O=c1[nH]c(CNCCc2ccccc2)nc2c1sc1ccc(Br)cc12
InChIKey: GQYGJJRBTBCMJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.33, ALogP 4.23, HBA 4, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccc(Cl)c4)cc32)c(=O)[nH]1
InChIKey: CDTJUEGCVWKCSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 369.88, ALogP 4.52, HBA 4, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAFSPMXSTBOTSN-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 408.42, ALogP -0.37, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GWUTYPOQNDVGIT-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 438.44, ALogP -0.36, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C1CC[C@@]2(NCC#Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AJQMWPWKTSOHEA-ZLPBPMGLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 489.02, ALogP 3.83, HBA 5, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ANVULPCYYRRANV-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 426.41, ALogP -0.23, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccsc3)cc12
InChIKey: JZJFOEZBTQXBKQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 by scintillation counting
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 383.5, ALogP 3.43, HBA 6, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KRVCHLIPXSYGHJ-KNVGJEHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged human SHP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 510.79, ALogP 7.63, HBA 4, HBD 2, PSA 76.21, QED 0.38
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: XGTCJFHULKEJKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to rat hippocampus 5-HT1A receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.92, ALogP 3.65, HBA 5, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=C(C#Cc1ccccc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: AUEDLHXOLUMDQZ-FQYQUSJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 468.55, ALogP 2.7, HBA 5, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): O=C(C#Cc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: IHNDXKFQLVXZPN-FQYQUSJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 503, ALogP 3.35, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WPTDDCGSFHIWLR-QVDUQQMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.58, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CDKZODPLDWSATB-QVDUQQMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 517.03, ALogP 3.66, HBA 5, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KAVKWHJDPYCYQA-VNNAKPRGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged human SHP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 479.71, ALogP 7.57, HBA 3, HBD 1, PSA 63.33, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XZQRSPNRULVOOC-CZBYLUSZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 554.82, ALogP 8.77, HBA 3, HBD 1, PSA 55.12, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCC#Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CBXVLPYSCOZBAI-ZBBWKFRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 503.04, ALogP 4.13, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cncnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZXCSBCTVTJFLOZ-QROXQBBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged human SHP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RZAKJRHDNDQBMI-VNNAKPRGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged human SHP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 478.72, ALogP 7.31, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OUSDGHINODPQOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.63, ALogP 3.55, HBA 9, HBD 2, PSA 126.74, QED 0.5
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Activity at methyl transferase activity SET7/9 by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: IGRCWJPBLWGNPX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80T02
Assay: Agonist activity at rat TGR5 expressed in melanophores assessed as melanosome dispersion by melanophore assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: XFWJNKPDHNMLIO-RDTXWAMCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.51, ALogP 2.87, HBA 7, HBD 1, PSA 88.93, QED 0.7
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: UNXQGBMZYKHQCO-NVHWNKAKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1
InChIKey: FVOYQCUKGQGDKH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 294.36, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.81
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: UNXQGBMZYKHQCO-LZITZJIASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 protein binding to MDM2 (unknown origin) by western blot analysis
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): CC(C)Cn1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIKey: VWYPSWDBTYIGDI-CRAIPNDOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.48, ALogP 3.01, HBA 5, HBD 1, PSA 66.81, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: VBTOPTREEDAWSQ-CXAGYDPISA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.48, ALogP 3.88, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIKey: ZUUDJPWGLNVXOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 498.47, ALogP 3.93, HBA 8, HBD 2, PSA 110.09, QED 0.43
Compound (SMILES): CC(C)n1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIKey: PUGMRQMXTZPAIZ-RHSMWYFYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.45, ALogP 2.94, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): Cc1ncc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: FBJORBQVOXYGJP-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.5, ALogP 2.57, HBA 7, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): Cc1cnc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1
InChIKey: GXVMSDLIIROULV-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.5, ALogP 2.57, HBA 7, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): Cc1cc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)n(C)n1
InChIKey: LLIYAZFYRUESNK-FZKQIMNGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.51, ALogP 2.51, HBA 7, HBD 1, PSA 84.63, QED 0.73
Compound (SMILES): Cc1cc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)no1
InChIKey: LRZBUWUBWWKUDL-SJKOYZFVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.47, ALogP 2.77, HBA 7, HBD 1, PSA 92.84, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2cn3ccccc3n2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: JSAHYUSOARFYAP-DNVCBOLYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.52, ALogP 3.12, HBA 7, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): C[C@H]1CN(Cc2ccc3nccnc3c2)C[C@@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-KXBFYZLASA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-DNVCBOLYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: STXRQVNFUFZKSJ-DNVCBOLYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.49, ALogP 3.47, HBA 5, HBD 1, PSA 66.81, QED 0.76
Compound (SMILES): Cc1cccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1
InChIKey: GYKSGQMBFSLYGY-OXQOHEQNSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.52, ALogP 3.78, HBA 5, HBD 1, PSA 66.81, QED 0.73
Compound (SMILES): C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: HXOYNKLVHFVKKC-RDTXWAMCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.48, ALogP 2.87, HBA 6, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): COC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIKey: KYPWLTXIHUQMGA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 284.36, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CC(=O)OC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIKey: KOVACENWBVASDG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 312.37, ALogP 3.69, HBA 3, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: HDXADAWBGFXTBW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 268.31, ALogP 3.33, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): O=C(O)CSCCc1ccc(-c2ccccc2)cc1
InChIKey: VNCUHIXOCDBZGU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 95200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 272.37, ALogP 3.71, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)C[S+]([O-])CCc1ccc(-c2ccccc2)cc1
InChIKey: JPUWBNMOSGBVRW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 288.37, ALogP 2.73, HBA 2, HBD 1, PSA 60.36, QED 0.83
Compound (SMILES): O=C(O)CS(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: PPYPHJNYICUMPA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.37, ALogP 2.4, HBA 3, HBD 1, PSA 71.44, QED 0.89
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: WAQGXNYSPYKOPK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 358.44, ALogP 4.69, HBA 2, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2ccc(CCC(O)CC(=O)O)cc2)c1
InChIKey: WILNYVYWCSPWAP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 295.34, ALogP 2.99, HBA 3, HBD 2, PSA 81.32, QED 0.86
Compound (SMILES): N#Cc1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIKey: YDAZWMGCTBJQEO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 295.34, ALogP 2.99, HBA 3, HBD 2, PSA 81.32, QED 0.86
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc3c(c2)oc2ccccc23)cc1
InChIKey: NNDUJQBMMUXFHC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 360.41, ALogP 5.02, HBA 3, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OEACPQMNTMJNAD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 362.43, ALogP 4.91, HBA 3, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human Hs 578T cell death after 24 hrs by MTS/PMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: AIHPHWKEGLUENQ-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.54, ALogP 4.03, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XXZWGNHHYJXUFA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 376.45, ALogP 4.7, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC(=O)c1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIKey: QSVVRYPBRVSBDL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 312.37, ALogP 3.32, HBA 3, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): CSc1ccc(-c2ccc(CCC(O)CC(=O)O)cc2)cc1
InChIKey: UCRQQCAIDRYGNO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 316.42, ALogP 3.84, HBA 3, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): Cc1c2cc(O)c(O)cc2cc2c3ccc(O)c(O)c3cc[n+]12.[Cl-]
InChIKey: KDCYEOXMDYYZDL-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 308.31, ALogP 2.86, HBA 4, HBD 4, PSA 85.02, QED 0.17
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc(O)c(O)cc4ccc23)c1OC.[Cl-]
InChIKey: LBNLQYBVYOXOON-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 336.37, ALogP 3.4, HBA 4, HBD 2, PSA 62.8, QED 0.33
Compound (SMILES): C[n+]1cc2c(O)c(O)ccc2c2ccc3cc(O)c(O)cc3c21.[Cl-]
InChIKey: LEFFOXIYHMEMMB-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 308.31, ALogP 2.79, HBA 4, HBD 4, PSA 84.8, QED 0.23
Compound (SMILES): Cl.Oc1cc2c(cc1O)C1Cc3ccc(O)c(O)c3CN1CC2
InChIKey: KTIPNRVQZXOPBP-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 299.33, ALogP 2.16, HBA 5, HBD 4, PSA 84.16, QED 0.56
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.[Cl-]
InChIKey: CUUPIALXJLKAFN-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 324.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.8, QED 0.56
Compound (SMILES): Oc1cc2c(cc1O)-c1cc3ccc(O)c(O)c3c[n+]1CC2.[Cl-]
InChIKey: NGTAGWUOBIRALS-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.3, ALogP 2.17, HBA 4, HBD 4, PSA 84.8, QED 0.38
Compound (SMILES): COc1cc2cc(-c3ccc4ccccc4c3)nc(C)c2cc1OC.Cl
InChIKey: FMAZMAUYKOLLLF-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 329.4, ALogP 5.38, HBA 3, HBD 0, PSA 31.35, QED 0.51
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as reduction in SNC80-induced inhibition of forskolin stimulated cAMP accumulation preincubated for 15 mins followed SNC80 and forskolin addition and measured after 10 mins relative to control
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): FCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: GLHFPIWMJOHIPT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3ccccc3[nH]c12
InChIKey: VWNCOFUKBTYAON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 234.26, ALogP 3.61, HBA 1, HBD 2, PSA 48.65, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: KZEWGAHUIUQCHU-MYHRABSESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 692.86, ALogP 0.61, HBA 9, HBD 7, PSA 205.74, QED 0.17