lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: KSMVKJUPBWATNV-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 542.59, ALogP 2.04, HBA 8, HBD 2, PSA 147.6, QED 0.38
Compound (SMILES): Cc1nc(C2CC(c3ccc(O)c(F)c3)=NO2)no1
InChIKey: ARHPVLJEWVJHQV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.23, ALogP 2.09, HBA 6, HBD 1, PSA 80.74, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(F)cc3F)nc2-c2ccc(F)cc2)cc1
InChIKey: BVHXUYBNEWQDBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 52124 nM (pChEMBL 4.2829999923706055)
Descriptors: MW 454.47, ALogP 5.22, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1
InChIKey: FCSGTZIUJUNGAC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 535.43, ALogP 8.05, HBA 5, HBD 1, PSA 77.49, QED 0.22
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cc1cnccn1)c1ccccc1
InChIKey: SCNLJQQVOVIBKB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 45 mins
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 548.61, ALogP 5.53, HBA 5, HBD 2, PSA 75.08, QED 0.3
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: OQCIAVOJSLDHHC-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.52, ALogP 2.68, HBA 7, HBD 3, PSA 101.98, QED 0.38
Compound (SMILES): O=c1[nH]c2cc(CNC3CC3)ccc2n2cccc12
InChIKey: PZMMEFILQJSARI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 253.3, ALogP 2.03, HBA 3, HBD 2, PSA 49.3, QED 0.75
Compound (SMILES): O=c1[nH]c2cc(CNCc3ccccc3)ccc2n2cccc12
InChIKey: DDSZVIITYZXMIN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 303.36, ALogP 3.07, HBA 3, HBD 2, PSA 49.3, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: BZYJSBNLEZUCFB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 340.31, ALogP 2.32, HBA 5, HBD 1, PSA 79.2, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: BETOWLYEFWQDAS-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 528.56, ALogP 1.38, HBA 8, HBD 3, PSA 158.6, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1ncc[nH]1
InChIKey: PCLLBFUYVTXKME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.58, ALogP 5.27, HBA 4, HBD 3, PSA 77.98, QED 0.31
Compound (SMILES): O=C1CCC(=O)N1CCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: QBGLVEXGOZXCRT-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.29, ALogP 1.56, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CCc1nc2cccc(Nc3cccc(C(=O)O)c3)c2o1
InChIKey: NIJIXTNBQUWRSU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.42, ALogP 8.14, HBA 6, HBD 2, PSA 101.39, QED 0.21
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N[C@@H](CO)c1ccccc1
InChIKey: SABBBCPABFDZNM-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 486.54, ALogP 4.49, HBA 4, HBD 3, PSA 69.53, QED 0.46
Compound (SMILES): CN1CC[C@H](N(Cc2ccccn2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: DSQRFKXGBMHWQO-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.83, ALogP 3.32, HBA 4, HBD 0, PSA 43.16, QED 0.86
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1
InChIKey: MSIKIHIZSXJBEF-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 582.7, ALogP 4.36, HBA 7, HBD 2, PSA 138.37, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: RNKZJOXTDBQPFO-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 595.7, ALogP 2.92, HBA 8, HBD 3, PSA 150.4, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CO)cc1Cl
InChIKey: IJPYPJLGUTXXRY-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.91, ALogP 4.45, HBA 6, HBD 2, PSA 89.85, QED 0.48
Compound (SMILES): COCCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HHPQPMZEABBAEF-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.34, ALogP 4.59, HBA 4, HBD 0, PSA 39.5, QED 0.68
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1ccccc1)C(=O)O
InChIKey: AGHTYLMQJBOVQI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Sus scrofa
UniProt: P19621
Assay: Inhibition of pig kidney NEP by fluorimetry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.32, ALogP 2.05, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: UKCKBFFQALLERC-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 567.64, ALogP 1.97, HBA 8, HBD 3, PSA 152.61, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc3nc(NCC4CCOCC4)c(=O)n(CC4CCCCC4)c3n2)cn1
InChIKey: IZULAWQINDWBJJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.58, ALogP 4.28, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CC(N)=O)C2)cc1Cl
InChIKey: ULUDAFJWDUXIQI-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.31, ALogP 3.43, HBA 4, HBD 1, PSA 73.36, QED 0.8
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: WNSYCMPKITTXAY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Sus scrofa
UniProt: P19621
Assay: Inhibition of pig kidney NEP by fluorimetry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.32, ALogP 1.75, HBA 4, HBD 4, PSA 86.63, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: DBYKGCFFWFBPKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.42, ALogP 4.62, HBA 5, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(Nc3ccc(F)cc3)n2)cc1
InChIKey: DWMAISJTXXFAIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 411.38, ALogP 4.45, HBA 5, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): CN(c1ncccn1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: HEFAAVYYGFTJLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 4.12, HBA 6, HBD 0, PSA 50.08, QED 0.49
Compound (SMILES): CN(c1ccccc1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: GWLKWIJXTVRQMT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.53, ALogP 5.33, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCOCC1
InChIKey: YVRHJTQNEKCASM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 3379 nM (pChEMBL 5.46999979019165)
Descriptors: MW 394.88, ALogP 2.29, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)CC1
InChIKey: MWSBFFPFKHXJJA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.92, ALogP 2.21, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CC1
InChIKey: IXYFFDOQXAJJKS-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.62, ALogP 4, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1
InChIKey: SFTDLGJIDMULGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 399.44, ALogP 4.31, HBA 5, HBD 1, PSA 71.95, QED 0.83
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C
InChIKey: BOWMTWSMHYUISC-UKILVPOCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 508.64, ALogP 1.91, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCF)cc31)N(C)S(=O)(=O)CC2
InChIKey: MRGNUQIOLFDABG-XUZZJYLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 516.64, ALogP 2.24, HBA 6, HBD 3, PSA 103.67, QED 0.36
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=c1[nH]cnc2scc(-c3cccs3)c12
InChIKey: LFUBTAOTPHKKOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 234.31, ALogP 2.71, HBA 4, HBD 1, PSA 45.75, QED 0.7
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccc(C(=O)O)c4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIKey: KIIUTGRDGOYVOP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 540.58, ALogP 8.03, HBA 4, HBD 4, PSA 116.34, QED 0.16
Compound (SMILES): O=C(O)CCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIKey: ORMJCVSGTNQSMG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 3623 nM (pChEMBL 5.440000057220459)
Descriptors: MW 568.63, ALogP 8.35, HBA 4, HBD 4, PSA 116.34, QED 0.14
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(F)(F)F)cc13)N(C)S(=O)(=O)CC2
InChIKey: JBSIWTPPHNMPRR-LADGPHEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.65, ALogP 3.23, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CNC[C@@H]32)c1
InChIKey: LAXUUXLIBVHUAY-ZSHCYNCHSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.43, HBA 5, HBD 1, PSA 59.39, QED 0.82
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(Cl)c2)C[C@H]2[C@@H]3CNC[C@@H]32)c1
InChIKey: HTUXUNBQNWREPD-WDNDVIMCSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.84, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): C=CCCC(=O)O[C@H](C)[C@H]1C(=O)N(C(=O)CCC=C)[C@@H]1OC(C)=O
InChIKey: SRBBDQHCBCHAJK-XQAQDONZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.37, ALogP 1.72, HBA 6, HBD 0, PSA 89.98, QED 0.36
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
InChIKey: WRIOMNWYCFMMEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.45, ALogP 6.05, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
InChIKey: JTJAMXUOXJGSCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 0.7295 nM (pChEMBL 9.140000343322754)
Descriptors: MW 369.51, ALogP 6.83, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: USLBXGRMRPPQCM-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.57, ALogP 4.3, HBA 5, HBD 4, PSA 90.82, QED 0.25
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccc(OC)cc23)c2ccccc21
InChIKey: NRRZXWDIHJREMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 440.55 nM (pChEMBL 6.360000133514404)
Descriptors: MW 357.45, ALogP 5.75, HBA 3, HBD 0, PSA 31.23, QED 0.43
Compound (SMILES): O=C(Cc1ccncc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: ORNVIMKPXHWHDZ-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.5, ALogP 2.54, HBA 6, HBD 4, PSA 103.71, QED 0.35
Compound (SMILES): CCCn1cc(C(=O)c2cccc3ccc(CC)cc23)c2ccccc21
InChIKey: KRWLDGSOXOZAQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.45, ALogP 6, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCCCC(=O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: NMROFMQEMIWYTD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 411.56, ALogP 4.25, HBA 4, HBD 1, PSA 91.75, QED 0.34
Compound (SMILES): CCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: IAAMLVBDSVOJFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 399.55, ALogP 3.71, HBA 4, HBD 2, PSA 94.91, QED 0.47
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CCC(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: BHTPYTXOXHZOFO-GNAFDRTKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 609.73, ALogP 2.23, HBA 7, HBD 5, PSA 182.75, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CC(N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: PGTRJWCQWAGXPQ-DBCZNGTMSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 624.75, ALogP 1.17, HBA 8, HBD 6, PSA 208.77, QED 0.13
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3ccc(CC)cc23)c2ccccc21
InChIKey: RSOILAHMESIUAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 5.598 nM (pChEMBL 8.25)
Descriptors: MW 383.54, ALogP 7.09, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): O=C1c2ccccc2-c2cccc3ccnc1c23
InChIKey: GHWKWAMIXPOYPG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 10570 nM (pChEMBL 4.980000019073486)
Descriptors: MW 231.25, ALogP 3.45, HBA 2, HBD 0, PSA 29.96, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: HQKKTKGCUXHHCK-NTUHNPAUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.22, ALogP 1.86, HBA 7, HBD 1, PSA 140.88, QED 0.51
Compound (SMILES): CC(CNC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccccc1
InChIKey: FEELMJWVBBMMQE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 11765 nM (pChEMBL 4.929999828338623)
Descriptors: MW 470.61, ALogP 5.4, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: XBHFEGHYUVXTFO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.75, ALogP 6.6, HBA 5, HBD 0, PSA 47.9, QED 0.36
Compound (SMILES): Cc1cc2c(C(=O)NCCc3cccc(Cl)c3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3cccc(Cl)c3)c(O)c(O)cc2c1O
InChIKey: FTGGNSWNSSLDSL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 741.62, ALogP 7.76, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c1O
InChIKey: IYKAYCYVRWTIHM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 696.76, ALogP 6.3, HBA 8, HBD 8, PSA 179.58, QED 0.1
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1nccs1
InChIKey: GVDIEMXEGZIFJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.36, ALogP 3.35, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1csc2ccc(Cl)cc12
InChIKey: RARSFKGVWYACTI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.02, ALogP 4.44, HBA 7, HBD 3, PSA 133.1, QED 0.31
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC3)n2)cc1
InChIKey: LEWVUPUKJSFGLR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.52, ALogP 3.96, HBA 7, HBD 3, PSA 98.83, QED 0.51
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: LDIUIXFIAWISPB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.49, ALogP 5.67, HBA 5, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: SHPMBGWORDLKHI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.41, ALogP 5.55, HBA 5, HBD 2, PSA 76.38, QED 0.41
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCC(N)=O)c2n1
InChIKey: GQKVANOGMZRUAR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 435.92, ALogP 3.99, HBA 6, HBD 1, PSA 95.92, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(Sc3cccc(Cl)c3Cl)nc3ccccc23)n[nH]1
InChIKey: PEPCSEJJADXCRB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(Nc1ccc(OC)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: TXSSFFXDNUBDBE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.45, ALogP 5.22, HBA 5, HBD 2, PSA 68.18, QED 0.42
Compound (SMILES): O=C1/C(=C/Nc2nnc(CCCO)[nH]2)c2ccccc2C(=O)N1c1ccccc1Cl
InChIKey: UNFWMGRLVWDOPL-NTCAYCPXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 423.86, ALogP 3.02, HBA 6, HBD 3, PSA 111.21, QED 0.41
Compound (SMILES): CC(=O)OCc1cncc(Cl)c1C(=O)c1cccc2c(-c3ccnn3C)cc(C)nc12
InChIKey: BGENDLLDJMRBOQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 434.88, ALogP 4.29, HBA 7, HBD 0, PSA 86.97, QED 0.34
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: DERMXGZWGLKTNH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 268.34, ALogP 4.26, HBA 4, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): NC1CCN(c2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)C1
InChIKey: CWWOLUDEFWSPOS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.39, ALogP 3.34, HBA 5, HBD 2, PSA 84.38, QED 0.7
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C(C)C)c2n1
InChIKey: DMSVLPBDBXCIAW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 443.55, ALogP 4.5, HBA 6, HBD 1, PSA 81.93, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: FQACGFQYYXSHEO-VAWYXSNFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 452.56, ALogP 5.71, HBA 6, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc4ccccc4c3)nc3ccccc23)n[nH]1
InChIKey: PNPJKSYXKMALSP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 383.48, ALogP 5.71, HBA 5, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): O=C(N1CCC2(CCc3ccccc32)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: IZOFFRWQNSMOTN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes fraction
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.88, ALogP 4.49, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: JMMLZWNYIVVPOH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.13, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc2c1CCCS(=O)(=O)N2C
InChIKey: WQHZROCXTAISEJ-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 618.72, ALogP 4.34, HBA 6, HBD 4, PSA 110.77, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOCC2)cc(N2CCCCS2(=O)=O)c1
InChIKey: GSMXCHRMEXPRGE-RRPNLBNLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 544.72, ALogP 2.52, HBA 7, HBD 4, PSA 120, QED 0.34
Compound (SMILES): CCCC(C(=O)c1ccc(N)c(I)c1)N1CCCC1
InChIKey: OCJJDONQQSQZLT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mouse N2A cells by scintillation counting
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 372.25, ALogP 3.32, HBA 3, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C
InChIKey: CXEAEKCTSODPSS-LADGPHEKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 556.65, ALogP 3.07, HBA 6, HBD 4, PSA 110.77, QED 0.32
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): O=C1C=Cc2ccccc2/C1=C/NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIKey: ZDKIDXNJJUMKII-XFXZXTDPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.71, ALogP 4.07, HBA 4, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): O=C(O)c1cccc(/C=N/Cc2ccccc2)c1
InChIKey: QCMWNUBKRQECTC-LFIBNONCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 3, HBA 2, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCc1ccc(I)cc1
InChIKey: SNCJYMNXLIZYEJ-RWDVLYHFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 459.41, ALogP 4.58, HBA 3, HBD 3, PSA 66.48, QED 0.22
Compound (SMILES): Cl.O=c1n(C(CO)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: HFXPIFNAGAJYQT-GGTCQWKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.57, ALogP 2.79, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): Cn1cccc1C(=O)NCCc1ccc(OCCN2CCCC2)c(Br)c1
InChIKey: XYDVLXYJOHGIMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.35, ALogP 3.23, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNc4ccc(OC)cc4)cc13)NS(=O)(=O)CCC2
InChIKey: PZOWVJSFRDNGMG-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.72, ALogP 4.17, HBA 7, HBD 4, PSA 121.69, QED 0.22
Compound (SMILES): Cc1cc(-c2nccn2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: WAHYKWXVUXWYAV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 399.28, ALogP 5.22, HBA 5, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: CXRCFQKCULIFAC-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): O=[N+]([O-])OC1CC(O)C(O[N+](=O)[O-])CC1O
InChIKey: XGQLIAIBANXQEV-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 238.15, ALogP -1.34, HBA 8, HBD 2, PSA 145.2, QED 0.45
Compound (SMILES): CC(C)CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: LRDJLTAHLHTZGY-GGAORHGYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.49, ALogP 4.39, HBA 3, HBD 0, PSA 30.27, QED 0.82
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-YYHZLDICSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: YJOAFZBDECYIKB-UYNZSIRJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.7, ALogP 3.87, HBA 7, HBD 3, PSA 124.22, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: IFADQYXYNMCYQZ-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 588.69, ALogP 3.44, HBA 7, HBD 4, PSA 141.01, QED 0.16
Compound (SMILES): Cc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)[n+](Cc3ccc4ccccc4c3)c2s1.O=C([O-])C(F)(F)F
InChIKey: MYTTVAMSBJDWCJ-GXUZKUJRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic FLIPR assay
Measurement: Kd = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 676.82, ALogP 6.12, HBA 7, HBD 4, PSA 125.05, QED 0.1
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: DSNRGNKZNJTMAH-JXPUCNARSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.68, ALogP 3.73, HBA 7, HBD 3, PSA 138.78, QED 0.24
Compound (SMILES): Cc1ccc([C@H]2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-HNCPQSOCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc(F)cc3)C2)cc1.[I-]
InChIKey: MULHJPPLPOONQR-YOZJSLMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 563.65, ALogP 3.98, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): C=CC[N+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1.[I-]
InChIKey: VCQOIIBIEPQYAA-NSZULBDUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 615.75, ALogP 4.88, HBA 6, HBD 5, PSA 136.99, QED 0.11
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(F)cc3)C2)cc1.[I-]
InChIKey: BLEOSRYRMWBYNE-GBUJFNHDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.68, ALogP 4.37, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: LVEKZLJAWFLJNQ-BRNFCIBVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 677.78, ALogP 5.09, HBA 7, HBD 3, PSA 132.06, QED 0.11
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)n1.[I-]
InChIKey: KBJPPKSFFDIUDK-RFRXDZATSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.69, ALogP 4.11, HBA 7, HBD 5, PSA 149.61, QED 0.19
Compound (SMILES): Cc1ccc(C2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): Cc1ccc([C@@H]2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-PPHPATTJSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)s1.[I-]
InChIKey: ASIDMQKXUIKLCY-ZIIGJBQBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 595.74, ALogP 4.38, HBA 7, HBD 5, PSA 136.99, QED 0.17
Compound (SMILES): CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)cc1.[I-]
InChIKey: LGMGQBHYUNQXHA-RVMAVJEGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 588.73, ALogP 3.89, HBA 5, HBD 6, PSA 139.79, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: YEVPWEXYCSXNFL-VNOCRLHUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 641.67, ALogP 4.88, HBA 6, HBD 3, PSA 114.99, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: QOWCZPCRIOUVQI-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 608.12, ALogP 4.51, HBA 6, HBD 3, PSA 114.99, QED 0.23
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIKey: JRRNZNSGDSFFIR-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-QCBZKDDCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VFTAGJFGUKLKPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full length human C-terminal 6His-tagged CHK1 expressed in baculovirus/insect expression system assessed as reduction in NADH oxidation using Syntide2 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.39, ALogP 4.79, HBA 3, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38