lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1 (unknown origin) using biotinylated tetra-acetylated Histone H4 peptide as substrate and measured for 1 hrs by TR-FRET assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-CQSZACIVSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: VQNRDEXAKNAZTQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cscc12
InChIKey: PKMITZKQGGMYHI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2ccsc12
InChIKey: QUQCDJVOANWCBN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
InChIKey: NEJSXCPIDIEJKT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: IXPYOFCXANNZML-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.86, ALogP 5.21, HBA 4, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: MYWAKYXOZTWEIR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured after 30 to 60 mins by IP-One assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.49, ALogP 4.24, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): CC(C)(O)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: FVSUKLKFSDSIEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 297.38, ALogP 4, HBA 3, HBD 3, PSA 64.7, QED 0.52
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: OHAIFZDRLDEOAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 325.44, ALogP 4.78, HBA 3, HBD 3, PSA 64.7, QED 0.51
Compound (SMILES): CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: PVCKRSKEOOWVMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 454.6, ALogP 4.49, HBA 6, HBD 3, PSA 86.4, QED 0.37
Compound (SMILES): CCC(O)(CC)c1ccc2c(-c3ccc(OC)cc3)c(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: LXMWGYNOGUKODT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 241.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.56, ALogP 6.46, HBA 4, HBD 3, PSA 73.93, QED 0.29
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(C(F)F)sc34)[nH]c2c1
InChIKey: CQZZZUNOWZUNNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.44, ALogP 5.72, HBA 3, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(-c5ccccc5)sc34)[nH]c2c1
InChIKey: YBKODNZGBUDZRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of Txk autophosphorylation using [33P]ATP by scintillation counting
Measurement: IC50 = 440.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.54, ALogP 6.45, HBA 3, HBD 3, PSA 64.7, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1
InChIKey: MUENOTXSRZEFJV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 380.41, ALogP 2.92, HBA 7, HBD 1, PSA 101.62, QED 0.75
Compound (SMILES): NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1
InChIKey: AKWUNZFZIXEOPV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.98, ALogP 2.37, HBA 8, HBD 1, PSA 102.65, QED 0.56
Compound (SMILES): Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIKey: ZJGPYSQTJSMQNL-BHYZAODMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at wild-type human CCK1R expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 649.8, ALogP 6.72, HBA 6, HBD 1, PSA 100.01, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C/I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-SYZQJQIISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C\I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-TVPGTPATSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OCCF)c2)CC1
InChIKey: SYRRIFTXJYXCIX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 587.71, ALogP 3.35, HBA 6, HBD 0, PSA 96.46, QED 0.45
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of PI3K VPS34 using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(=O)[nH]1
InChIKey: FKMCCIFWUAKGRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to human N-terminal GST-tagged mTOR assessed as phosphorylated 4EBP1 by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.39, ALogP -0.52, HBA 9, HBD 2, PSA 122.49, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: FLZJMDDNGUIYDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): COc1cc(OC2CCN(S(C)(=O)=O)CC2)ccc1CC(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FAVRBEXAAWYPRQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 555.7, ALogP 3.01, HBA 6, HBD 0, PSA 96.46, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(O)c2)CC1
InChIKey: LIABWJWBDLOQQY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 541.67, ALogP 2.71, HBA 6, HBD 1, PSA 107.46, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AHFWIQIYAXSLBA-RQXATKFSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.46, ALogP 2.15, HBA 6, HBD 4, PSA 90.15, QED 0.54
Compound (SMILES): Cc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: JERUPDZCEQJOGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.26, ALogP 2.39, HBA 7, HBD 0, PSA 64.66, QED 0.68
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: QZBWMSUPQAMTOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 426.33, ALogP 2.8, HBA 8, HBD 0, PSA 64.66, QED 0.6
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)c(C3CC3)nn12
InChIKey: KTMLCPCWNLTDRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.3, ALogP 2.96, HBA 7, HBD 0, PSA 64.66, QED 0.65
Compound (SMILES): Cc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: XAWLMFFLUSASPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.29, ALogP 2.78, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CSc1nn2c(=O)cc(-c3ccncc3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: IZSDHGXDTMEXJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.31, ALogP 4.03, HBA 7, HBD 0, PSA 65.08, QED 0.47
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: ZUZPKPRXZFEGST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.4, ALogP 2.41, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: JGXLVHIJLDKGLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.46, ALogP 2.83, HBA 8, HBD 0, PSA 64.66, QED 0.58
Compound (SMILES): Cc1c(Cn2c(C3CC3)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: PDMGPKZGKAXAHK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.43, ALogP 2.98, HBA 7, HBD 0, PSA 64.66, QED 0.63
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOC(C)C4)nc23)cccc1C(F)(F)F
InChIKey: PWCCAWLTAYDKPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.42, ALogP 2.8, HBA 7, HBD 0, PSA 64.66, QED 0.65
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: FDRLQAARBPYKTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.49, ALogP 3.21, HBA 8, HBD 0, PSA 64.66, QED 0.57
Compound (SMILES): CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NCC
InChIKey: WMOYUNWNZFLZJG-ZEQRLZLVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 565.64, ALogP 3.63, HBA 5, HBD 6, PSA 131.59, QED 0.22
Compound (SMILES): CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1
InChIKey: JVELXRPQMVXDDP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CN(CC(=O)NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1
InChIKey: VJBKRSCZUMERCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at S1P3 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced tango beta-arrestin recruitment preincubated for 30 mins prior S1P addition measured after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.62, ALogP 4.89, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MWFYBAMREXCQRG-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at S1P3 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced tango beta-arrestin recruitment preincubated for 30 mins prior S1P addition measured after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 4.74, HBA 5, HBD 3, PSA 105.34, QED 0.27
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: WHRWTQQPTZHXRY-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at S1P3 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced tango beta-arrestin recruitment preincubated for 30 mins prior S1P addition measured after 16 to 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.52, ALogP 4.22, HBA 5, HBD 3, PSA 105.34, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cc1cnc[nH]1
InChIKey: DHHGEOKAXUKQCM-ZBLYBZFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 = 7146 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.56, ALogP 4.98, HBA 4, HBD 2, PSA 87.32, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Cc1cnc[nH]1
InChIKey: KKOSHWJEFBAPQK-IBVKSMDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.53, ALogP 4.91, HBA 4, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cn1cncn1
InChIKey: PLUJPPMSHJDKIV-RLWLMLJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.55, ALogP 4.31, HBA 6, HBD 1, PSA 89.35, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIKey: DJLRGOWWXNREJY-IBVKSMDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 = 12605 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIKey: DJLRGOWWXNREJY-FNZWTVRRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)N1CCCCC1
InChIKey: ZSGNXVFMAMFAQY-YPCIICBESA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat liver homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.33, ALogP 2.68, HBA 3, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1ccnn1
InChIKey: YVPVVMYVUCYNPA-IBVKSMDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1nccn1
InChIKey: ACUYMTWKMROFBQ-IBVKSMDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIKey: TZGJSWWPNARXQC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in rat FRT cells assessed as iodide influx preincubated for 18 to 24 hrs followed by compound wash out and subsequent compound and forskolin addition by fluorescence based assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.44, ALogP 3.57, HBA 5, HBD 2, PSA 87.04, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: TTZIAKNUUKCNGO-MHWRWJLKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.35, ALogP 3.02, HBA 7, HBD 1, PSA 86.21, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1O[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: YYNRSCGPLWDLNI-SXYWCRSPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 474.56, ALogP 2.73, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VPUFQSGUFCOEEC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 519.88, ALogP 3.91, HBA 7, HBD 2, PSA 76.21, QED 0.51
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XNDGXBNDCNRYDE-IOLBBIBUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: HJCCPKALMCCVEK-SAIUNTKASA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 740.89, ALogP 2.51, HBA 7, HBD 9, PSA 253.44, QED 0.05
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: DBLYNSSCIKMVDW-WUFINQPMSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 661.79, ALogP 1.07, HBA 7, HBD 7, PSA 212.44, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: IHGDLTOMAAIKHD-QPPIDDCLSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UIBUHBYTPNMHCK-IOLBBIBUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UPFBONOEYAFXQG-QPPIDDCLSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3cccc(c3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: MLVTZWQEWUGCSC-IOLBBIBUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC=CCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XWJGZMVWOIPRDB-SZAHLOSFSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 681.82, ALogP 3.37, HBA 7, HBD 5, PSA 172.7, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: HFYJVMKRIIAVFV-SZAHLOSFSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 4586 nM (pChEMBL 5.340000152587891)
Descriptors: MW 683.83, ALogP 3.6, HBA 7, HBD 5, PSA 172.7, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(c3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: BKSCOHJNKDJECO-XZWHSSHBSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 681.78, ALogP 0.64, HBA 11, HBD 5, PSA 215.66, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(n3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: PODBMIDYMFKRKE-URLMMPGGSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 682.77, ALogP 0.03, HBA 12, HBD 5, PSA 228.55, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc([n+]3[O-])Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: JHMXQSCNNYBMEN-URLMMPGGSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by dixon plot method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 698.77, ALogP -0.73, HBA 12, HBD 5, PSA 242.6, QED 0.06
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(OCC(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VWBUFACHINJXSO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 557.54, ALogP 4.29, HBA 8, HBD 2, PSA 85.44, QED 0.4
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)Nc2ccccc2)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: CSWJHPQUGVGBIV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 7811 nM (pChEMBL 5.110000133514404)
Descriptors: MW 604.56, ALogP 4.51, HBA 8, HBD 3, PSA 105.31, QED 0.27
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(COCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: YJOVRFFTOQUZOT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 597.48, ALogP 4.34, HBA 8, HBD 2, PSA 85.44, QED 0.38
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(CCC(C)(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: BZWINHLDUBAFJC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 569.6, ALogP 5.24, HBA 7, HBD 2, PSA 76.21, QED 0.38
Compound (SMILES): Cc1noc(-c2cc(NCCN3CCCC3)c(C)c(N3CCN(c4ncnc5[nH]nc(Br)c45)CC3)c2)n1
InChIKey: HGCQHRUBKWVKHA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 567.5, ALogP 3.62, HBA 10, HBD 2, PSA 115.13, QED 0.34
Compound (SMILES): COC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: UUZYXVMMMLOUNS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 1843 nM (pChEMBL 5.730000019073486)
Descriptors: MW 543.47, ALogP 3.04, HBA 9, HBD 2, PSA 102.51, QED 0.44
Compound (SMILES): CCC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: DEJZGAXRKVTAOI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 541.5, ALogP 3.85, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)CCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: IKBSEBRGSVFUHM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 609.5, ALogP 4.78, HBA 8, HBD 2, PSA 93.28, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PGAMXUGSHMQFKD-BPAMBQHCSA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) in presence of ATP
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.49, ALogP -0.23, HBA 11, HBD 4, PSA 174.71, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2
InChIKey: VIQYGEOSRSOQKW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.54, ALogP 4.12, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2
InChIKey: OQHKHTONZCAETM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2
InChIKey: DKAIIUQWPLZTEM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 4274 nM (pChEMBL 5.36899995803833)
Descriptors: MW 307.35, ALogP 3.19, HBA 5, HBD 0, PSA 49.17, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2
InChIKey: TUBLFDLSEINHAR-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 3.49, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2
InChIKey: GFIAXSKRRKHJBD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 313.38, ALogP 3.25, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)cc([N+](=O)[O-])c1O)C1CCc2ccccc21
InChIKey: BQHKHXCLONFLRD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase C (SINGLE PROTEIN), Homo sapiens
UniProt: P45877
Assay: Inhibition of CypC (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.37, ALogP 4.63, HBA 7, HBD 2, PSA 143.81, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
InChIKey: AYKYANCQUONAPE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.64, ALogP 6.85, HBA 5, HBD 2, PSA 82.06, QED 0.08
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: HFLMLZKGLUEWBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.56, ALogP 3.12, HBA 9, HBD 3, PSA 90.89, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1
InChIKey: OWUQUQCSBQATFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluoresin as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 415.49, ALogP 6.25, HBA 5, HBD 2, PSA 88.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccccc3F)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: ULNHSRPVGJEURD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluoresin as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 406.42, ALogP 4.5, HBA 6, HBD 2, PSA 103.27, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCCCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: MWCQWHMNJUFCOD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.48, ALogP 4.36, HBA 6, HBD 2, PSA 103.27, QED 0.67
Compound (SMILES): COc1cc2c(Nc3cccc4cccnc34)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: UJPOOIUOVCPCTL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.48, ALogP 4.91, HBA 7, HBD 2, PSA 116.16, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3C(C)(C)C)c12
InChIKey: VOXWVXCIJOFLCE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.52, ALogP 5.44, HBA 6, HBD 1, PSA 85.94, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccc3)c12
InChIKey: VYWGWQXJWULHNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluoresin as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 400.44, ALogP 4.21, HBA 6, HBD 1, PSA 85.94, QED 0.49
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccn3)c12
InChIKey: BZNFHPBYRCLAHN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 98.83, QED 0.49
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated Histone H4 peptide as substrate and measured for 1 hrs by TR-FRET assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-CQSZACIVSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: MYWAKYXOZTWEIR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured after 30 to 60 mins by IP-One assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.49, ALogP 4.24, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): CC(C)(O)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: FVSUKLKFSDSIEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 297.38, ALogP 4, HBA 3, HBD 3, PSA 64.7, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1
InChIKey: MUENOTXSRZEFJV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kbeta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 380.41, ALogP 2.92, HBA 7, HBD 1, PSA 101.62, QED 0.75
Compound (SMILES): Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIKey: ZJGPYSQTJSMQNL-BHYZAODMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at wild-type human CCK1R expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis
Measurement: EC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 649.8, ALogP 6.72, HBA 6, HBD 1, PSA 100.01, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C/I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-SYZQJQIISA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human V1b receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C\I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-TVPGTPATSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human V1b receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OCCF)c2)CC1
InChIKey: SYRRIFTXJYXCIX-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human V1b receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 587.71, ALogP 3.35, HBA 6, HBD 0, PSA 96.46, QED 0.45
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR after 15 mins by TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: FLZJMDDNGUIYDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assays for PI3Kalpha, PI3Kbeta: The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Switzerland. (L-alpha-phosphatidylinositol (PI), Liver, Bovine) were obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274), Phosphatidylinositol-4,5-bisphosphate (PIP(4,5)2(Avanti, Cat. No. 840046X) or L-α-phosphatidylinositol (PI) was obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274). L-α-Phosphatidylserine (PS) was from Avanti Polar Lipid (Cat. No. 840032C), n-Octylglucoside Avanti Polar Lipid (Cat. No. 10634425001). Luminescence is a well established readout to determine ATP concentrations and can thus be used to follow the activity of many kinases regardless of their substrate. The Kinase Glo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.50 nL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676) as described in section 8.2. L-α-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside by vortexing and stored at 4° C. 5 μL of a mix of PI/OG with the PI3Ka and Pi3Kb subtypes were added. Kinase reactions were started by addition of 5 μl of ATP-mix containing in a final volume 10 μL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 μM ATP, and occurred at room temperature. Reactions were stopped with 10 μl of KinaseGlo and plates were read 10 mins later in a Synergy2 reader using an integration time of 0.1 seconds per well. 2.5 μM of NVP-BGT226 (standard) was added to the assay plates to generate the 100% inhibition of the kinase reaction, and the 0% inhibition was given by the solvent vehicle (90% DMSO in water). NVP-BGT226 was used as a reference compound and included in all assay plates in the form of 16 dilution points in duplicate.IC50 values of the percentage inhibition of each compound at 8 concentrations (usually 10, 3.0, 1.0, 0.3, 0.1, 0.030, 0.010 and 0.003 μM) n=2 were derived by fitting a sigmoidal dose-response curve to a plot of assay readout over inhibitor concentration as described. All fits were performed with the program XLfit4 (ID Business Solutions, Guildford, UK).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): COc1cc(OC2CCN(S(C)(=O)=O)CC2)ccc1CC(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FAVRBEXAAWYPRQ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human V1b receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 555.7, ALogP 3.01, HBA 6, HBD 0, PSA 96.46, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AHFWIQIYAXSLBA-RQXATKFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7690.1 nM (pChEMBL 5.110000133514404)
Descriptors: MW 404.46, ALogP 2.15, HBA 6, HBD 4, PSA 90.15, QED 0.54