lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 24722 nM (pChEMBL 4.610000133514404)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(C)cc43)c2)c(C(=O)O)c1
InChIKey: PAVGCXGVGFDVPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c2)c(C(=O)O)c1
InChIKey: ATXPCFTUFHGWSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c2c1
InChIKey: JRLWCVYDISBEGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(C)c43)c2)c(C(=O)O)c1
InChIKey: FXLYHVGRUXFBDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: NCFNOILQWULHEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG assessed as rubidium efflux at 5 ug/mL pre-equilibrated for 30 mins by DiBAC4(3)-based flame atomic absorbance spectroscopy
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 478.57, ALogP 6.05, HBA 5, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): OC1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIKey: LNKQLDXMYFJALH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG assessed as rubidium efflux at 5 ug/mL pre-equilibrated for 30 mins by DiBAC4(3)-based flame atomic absorbance spectroscopy
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.53, ALogP 4.45, HBA 6, HBD 1, PSA 63.41, QED 0.43
Compound (SMILES): COC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIKey: RMQURPVWFQWESL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG assessed as rubidium efflux at 5 ug/mL pre-equilibrated for 30 mins by DiBAC4(3)-based flame atomic absorbance spectroscopy
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 488.56, ALogP 4.88, HBA 7, HBD 0, PSA 69.48, QED 0.26
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: ZQGSEYJCECECSS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.88, ALogP 3.46, HBA 7, HBD 0, PSA 92.05, QED 0.47
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1
InChIKey: UBVTVSINEVHYSY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cRaf/mek/Erk cascade assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.42, ALogP 4.22, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1
InChIKey: NCEXHVFUAONAAE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cRaf/mek/Erk cascade assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.56, ALogP 5.42, HBA 6, HBD 1, PSA 80.49, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)c(C)c2)o1
InChIKey: OBHNTFJGFUEQCQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cRaf/mek/Erk cascade assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.55, ALogP 5.58, HBA 6, HBD 1, PSA 84.15, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 100.5 nM (pChEMBL 7)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2694 nM (pChEMBL 5.570000171661377)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCOCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NSTKOSLZMSLHPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 724.78, ALogP 5.75, HBA 11, HBD 0, PSA 122.19, QED 0.1
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NFPKLGKUZSGXBR-BHYWQNONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 587.76, ALogP 5.53, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
InChIKey: CRGOYNYLYMPGKH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 254.31, ALogP 3.05, HBA 3, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: RZNILJFESMQPTO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.57, ALogP 2.38, HBA 6, HBD 5, PSA 108.28, QED 0.28
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC1CNCCC1NCc1ccc(Cl)cc1
InChIKey: KFNLXORUUXKZHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.92, ALogP 2.31, HBA 5, HBD 5, PSA 108.28, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(Cl)c43)c2)c(C(=O)O)c1
InChIKey: XRYHLHMCGUJLKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1cccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c12
InChIKey: DHVJWXQNKUKRQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1C
InChIKey: LYXBTAXWNCLYLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 478.53, ALogP 4.45, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)c1
InChIKey: HQBVBZCJMBAXAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)c(C)c2)o1
InChIKey: HSCYIVKNKNXHIF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.63, ALogP 5.33, HBA 6, HBD 1, PSA 74.5, QED 0.39
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: CWGFYNPLBOXQHI-KKXZWXNMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to cathepsin B treated up to 2 hrs at 37degC by Dixon plot
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 568.63, ALogP 0.98, HBA 8, HBD 4, PSA 164.46, QED 0.19
Compound (SMILES): COc1c(Br)ccc2oc(COc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: KQIFSUSWYMDFOC-AREMUKBSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.5, ALogP 6.15, HBA 6, HBD 2, PSA 115.07, QED 0.22
Compound (SMILES): COc1ccccc1SC[C@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-LAABSITASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1
InChIKey: PTUCPHGSAFOJAU-MGONOCMRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate by spectrophotometric analysis
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 818.01, ALogP 4.36, HBA 8, HBD 6, PSA 239.22, QED 0.08
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using tacrin substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 424.46, ALogP 3.04, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1
InChIKey: PSPZHJCIFHRWNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.34, ALogP 3.11, HBA 3, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): O=c1c2sccc2[nH]c(=S)n1-c1ccccc1
InChIKey: HTRUBLMPPVBOHG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 260.34, ALogP 3.11, HBA 4, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(Br)ccc3o2)c1
InChIKey: VNLPVWHRKKWDQB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.17, ALogP 4.53, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)/C=C/c1cccc(Cl)c1
InChIKey: AGUILNAYEDJFSM-FIFLTTCUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 303.19, ALogP 5.29, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SAQHQBAGPCZQKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 480.56, ALogP 2.79, HBA 5, HBD 4, PSA 82.26, QED 0.44
Compound (SMILES): CSc1ccc(CNC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: HNYWXTUFPHFELD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.6, ALogP 2.72, HBA 6, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: QCBRPSGOJNPXNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.65, ALogP 3.5, HBA 6, HBD 4, PSA 99.49, QED 0.27
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1
InChIKey: KUARAUXPEGUHNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)c3)c2c1
InChIKey: PUJGLMYFIYRHIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1C
InChIKey: RSMCCEMRGNFJPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 498.94, ALogP 4.8, HBA 6, HBD 2, PSA 114.7, QED 0.39
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: NEFFMZJKQNSKMQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 456.47, ALogP 2.74, HBA 7, HBD 0, PSA 96.23, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: IOSCQMWDOQVSFE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.53, ALogP 2.85, HBA 6, HBD 0, PSA 90.71, QED 0.66
Compound (SMILES): CCCCNc1nccc2[nH]c3ccccc3c12
InChIKey: IXKMSVHWGUFUOT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 239.32, ALogP 3.93, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CCCCCNc1nccc2[nH]c3ccccc3c12
InChIKey: QIUBQAXHKBRFBV-UHFFFAOYSA-N
Target: Urotensin II receptor (SINGLE PROTEIN), Felis catus
UniProt: Q533H1
Assay: Displacement of [125I]human urotensin 2 from cat urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.35, ALogP 4.32, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): CCCCCCNc1nccc2[nH]c3ccccc3c12
InChIKey: OUUFORIAIYLPKV-UHFFFAOYSA-N
Target: Urotensin II receptor (SINGLE PROTEIN), Felis catus
UniProt: Q533H1
Assay: Displacement of [125I]human urotensin 2 from cat urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 267.38, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.64
Compound (SMILES): CCC(C)CNc1nccc2[nH]c3ccccc3c12
InChIKey: YZWMTFORQSIEAP-UHFFFAOYSA-N
Target: Urotensin II receptor (SINGLE PROTEIN), Felis catus
UniProt: Q533H1
Assay: Displacement of [125I]human urotensin 2 from cat urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 253.35, ALogP 4.17, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CC(C)CCNc1nccc2[nH]c3ccccc3c12
InChIKey: GQDYLWRPYFOLCP-UHFFFAOYSA-N
Target: Urotensin II receptor (SINGLE PROTEIN), Felis catus
UniProt: Q533H1
Assay: Displacement of [125I]human urotensin 2 from cat urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.35, ALogP 4.17, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3[C@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: RJSKOAOWDAMMHR-FYYLOGMGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 448.52, ALogP 3.28, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@]3(CC(=O)NO)C[C@@H](C)N[C@@H](C)C3)cc2)c2ccccc2n1
InChIKey: OBBSDCUMPDPHQF-BEEZEEGUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 476.58, ALogP 3.65, HBA 6, HBD 4, PSA 112.58, QED 0.31
Compound (SMILES): CCCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: ZLCNHSCBXLSFMN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 551.68, ALogP 3.89, HBA 6, HBD 4, PSA 99.49, QED 0.25
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC)C1
InChIKey: INPOAGGWPPCRMS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 594.7, ALogP 3.67, HBA 6, HBD 5, PSA 114.6, QED 0.25
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)C1
InChIKey: JGMQOJSHZALBEB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 634.77, ALogP 4.54, HBA 6, HBD 4, PSA 105.81, QED 0.27
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1
InChIKey: DTVGIALKWCQVQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.65, ALogP 3.5, HBA 6, HBD 4, PSA 99.49, QED 0.27
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(N)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: MJMSKGOJHIEYSL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 2.41, HBA 6, HBD 1, PSA 79.11, QED 0.6
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(C)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: WOSATHWKIQUKKX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.5, ALogP 3.14, HBA 5, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(Br)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: OAXOCFSEJVQHJF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 490.37, ALogP 3.59, HBA 5, HBD 0, PSA 53.09, QED 0.61
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QPNWHIMAZBIEMR-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 392.88, ALogP 2.01, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): c1ccc2c(c1)[nH]c1ccnc(NCC3CC3)c12
InChIKey: QYUKJFOMDLBKEW-UHFFFAOYSA-N
Target: Urotensin II receptor (SINGLE PROTEIN), Felis catus
UniProt: Q533H1
Assay: Displacement of [125I]human urotensin 2 from cat urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.31, ALogP 3.54, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc(CNc2nccc3[nH]c4ccccc4c23)cc1
InChIKey: BAXGMVZPIKBETJ-UHFFFAOYSA-N
Target: Urotensin II receptor (SINGLE PROTEIN), Felis catus
UniProt: Q533H1
Assay: Displacement of [125I]human urotensin 2 from cat urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 273.34, ALogP 4.33, HBA 2, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): c1csc(CNc2nccc3[nH]c4ccccc4c23)c1
InChIKey: GTBMANUVWDTQIY-UHFFFAOYSA-N
Target: Urotensin II receptor (SINGLE PROTEIN), Felis catus
UniProt: Q533H1
Assay: Displacement of [125I]human urotensin 2 from cat urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 279.37, ALogP 4.39, HBA 3, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: IHHDULBFZKMDGI-QFIPXVFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.53, ALogP 3, HBA 4, HBD 3, PSA 83.12, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)nnc2c1
InChIKey: GURGQFBRXVKIQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.44, ALogP 3.07, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: HJNKYGBTSGQBDU-HOCLYGCPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA activated recombinant human full length MMP2 expressed in mouse cells using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate by fluorescence spectrophotometric method
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 441.45, ALogP 1.35, HBA 6, HBD 2, PSA 89.01, QED 0.54
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1
InChIKey: ADSYCQHXJJBMGD-ZVZYQTTQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 526.6, ALogP 1.78, HBA 6, HBD 3, PSA 138.67, QED 0.47
Compound (SMILES): N#CC1CCCN1C(=O)C(N)C1CCCCC1
InChIKey: SXNUNNAPZNTPQV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: UUCBXBRWGRXDFJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.47, ALogP 3.85, HBA 5, HBD 0, PSA 53.09, QED 0.49
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(C#N)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: UIOCFWCJDKQTSI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 436.49, ALogP 2.7, HBA 6, HBD 0, PSA 76.88, QED 0.69
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: TUPJMQWUSDJIDL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.57, ALogP 2.23, HBA 7, HBD 0, PSA 87.23, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIKey: WIGSBOSBGAGALY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.58, ALogP 1.74, HBA 7, HBD 1, PSA 99.26, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ODQAIMBPQWETBE-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in human 293 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 1.5 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 380.82, ALogP 1.15, HBA 6, HBD 5, PSA 110.38, QED 0.54
Compound (SMILES): N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: XUPAFAYCDTZDFV-QHCPKHFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.56, ALogP 3.89, HBA 4, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: FLHWTQLNLCKRSJ-QFIPXVFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.51, ALogP 2.88, HBA 4, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: LXDLCNLNQJTXHX-IBGZPJMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.5, ALogP 2.74, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: RVXPRAJVEVRQIX-FQEVSTJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.54, ALogP 3.22, HBA 4, HBD 4, PSA 112.9, QED 0.37
Compound (SMILES): CCCCN1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: QZCYTJDXBIPSQP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.66, ALogP 3.53, HBA 6, HBD 4, PSA 116.56, QED 0.26
Compound (SMILES): CSc1ccc(C(=O)NC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: JZTKKQOTCBZVAE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.58, ALogP 2.36, HBA 6, HBD 4, PSA 116.56, QED 0.33
Compound (SMILES): CCCN1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1
InChIKey: MMDVYTNVMZTCRL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 551.64, ALogP 3.14, HBA 6, HBD 4, PSA 116.56, QED 0.28
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)ccc4[nH]3)CC2)c2ccccc21
InChIKey: ZMIPLTFCRFYPCJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 353.81, ALogP 3.88, HBA 4, HBD 1, PSA 58.22, QED 0.67
Compound (SMILES): Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIKey: QCQXOITVFPKAFQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.37, ALogP 2.2, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIKey: TWWWKARYNOLSAO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.34, ALogP 1.8, HBA 7, HBD 2, PSA 136.87, QED 0.24
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: RBFGIFBKMSGFGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.56, ALogP 1.47, HBA 7, HBD 1, PSA 113.25, QED 0.63
Compound (SMILES): CCCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIKey: YWUITLRVOVKLQQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.62, ALogP 3.01, HBA 7, HBD 0, PSA 87.23, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)Cc4ccccc4)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: CQCSPVQUZPPAMK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.67, ALogP 3.8, HBA 7, HBD 0, PSA 87.23, QED 0.4
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c(F)c1
InChIKey: NDRPFMSUYQAUFK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 371.37, ALogP 2.9, HBA 5, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): CCCCNc1nccc2c1c1ccccc1n2C
InChIKey: OFSAAJWHTJFNOY-UHFFFAOYSA-N
Target: Urotensin II receptor (SINGLE PROTEIN), Felis catus
UniProt: Q533H1
Assay: Displacement of [125I]human urotensin 2 from cat urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 253.35, ALogP 3.94, HBA 3, HBD 1, PSA 29.85, QED 0.71
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: NSTOXSVRKXAFKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.52, ALogP 3.75, HBA 6, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: UIHWUCKQDZWWKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.57, ALogP 3.37, HBA 8, HBD 2, PSA 92.51, QED 0.63
Compound (SMILES): Cc1nn(CC(C)(C)O)c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: RQUZIFIBACAOQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 481.62, ALogP 3.99, HBA 8, HBD 2, PSA 92.51, QED 0.59
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: KWRNVBFUUSXGON-DEOSSOPVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 1764 nM (pChEMBL 5.75)
Descriptors: MW 455.56, ALogP 3.48, HBA 4, HBD 4, PSA 98.91, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: OUAQDAJKPZIRBK-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.68, ALogP 5.18, HBA 5, HBD 4, PSA 125.21, QED 0.24
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: JIZMQSOCFUDZSD-NRFANRHFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 455.56, ALogP 3.61, HBA 4, HBD 4, PSA 112.9, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HUDCDZLLNLJTEW-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 527.67, ALogP 5.26, HBA 5, HBD 4, PSA 108.14, QED 0.23
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IAWFZVSZFNIINF-NRFANRHFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 427.55, ALogP 3.69, HBA 4, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SDWNZYRDLZAVEZ-UMSFTDKQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 12.63 nM (pChEMBL 7.900000095367432)
Descriptors: MW 693.89, ALogP 5.97, HBA 8, HBD 5, PSA 146.37, QED 0.11
Compound (SMILES): N[C@@H](CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PPRVWSJTHRIDNG-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 25.15 nM (pChEMBL 7.599999904632568)
Descriptors: MW 593.78, ALogP 4.4, HBA 7, HBD 5, PSA 134.06, QED 0.15
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@@H]1CCCN1CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SQVWHOMDKZAUNJ-DHUJRADRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 604.84, ALogP 6.82, HBA 6, HBD 3, PSA 82.18, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2ccncc2c1
InChIKey: VAGUQCZJQQNYIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.38, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1cccc2oc(=O)ccc12
InChIKey: XYFXTIBDEAZMAH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Mixed type inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): COc1ccc2oc(=O)ccc2c1
InChIKey: VKVCJIMMVPXDQD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c2ccccc21
InChIKey: GOSQWFMKXKORBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY Y1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.36, ALogP 4.25, HBA 4, HBD 1, PSA 58.22, QED 0.63
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(-c5ccccc5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: XWIYQJNKTWPXSF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY Y1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.9, HBA 4, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N)CC2)c(F)c1
InChIKey: UYNVVEYUBKMVBV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 386.38, ALogP 2.48, HBA 6, HBD 1, PSA 109.78, QED 0.37
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIKey: YRQIUYKQPKTGKT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.41, ALogP 2.94, HBA 6, HBD 1, PSA 95.79, QED 0.47
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N(C)C)CC2)c(F)c1
InChIKey: AELYEMQJWCLVGG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.44, ALogP 2.96, HBA 6, HBD 0, PSA 87, QED 0.42
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NC(C)C)CC2)c(F)c1
InChIKey: JXMIFPFZTRWSEJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.46, ALogP 3.72, HBA 6, HBD 1, PSA 95.79, QED 0.43
Compound (SMILES): Ic1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: PQVDKUZOKMCUSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 421.22, ALogP 3.87, HBA 6, HBD 1, PSA 76.58, QED 0.51
Compound (SMILES): c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1
InChIKey: LQZKADWTXZGRQF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 295.33, ALogP 3.27, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): CCn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: MCJNEAINIUUCDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.52, ALogP 3.62, HBA 7, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CCn1nc(C)c(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c1C
InChIKey: XMCJYYWODIINNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 437.57, ALogP 4.24, HBA 7, HBD 1, PSA 72.28, QED 0.66
Compound (SMILES): COCC(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: DDNDFDDGMCJGHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.57, ALogP 2.61, HBA 9, HBD 2, PSA 101.74, QED 0.57