lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@]12CN(C)CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: LNWGBLPMTUFHJM-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 300.23, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)OCO2
InChIKey: QFQYZMGOKIROEC-DUXPYHPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.51, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(N)(CNC=O)C3)c12
InChIKey: HJKJOITUNKJRKI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 274.33, ALogP -0.08, HBA 5, HBD 3, PSA 99.93, QED 0.68
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: AAMOMFNMMXXVGM-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 4778 nM (pChEMBL 5.320000171661377)
Descriptors: MW 240.27, ALogP 1.51, HBA 2, HBD 3, PSA 71.98, QED 0.66
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: DICVBGGIAAPPNV-ZSUDRMHPSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 6725 nM (pChEMBL 5.170000076293945)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): O=P(O)(O)C(S)c1ccccc1
InChIKey: FSPBPXVXCWHRHO-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 1.79, HBA 2, HBD 3, PSA 57.53, QED 0.51
Compound (SMILES): O=P(O)(O)c1cc(F)ccc1S
InChIKey: RDAVYJKCJHOMSD-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.15, ALogP 0.92, HBA 2, HBD 3, PSA 57.53, QED 0.47
Compound (SMILES): O=P(O)(O)C(S)c1ccc(Cl)cc1Cl
InChIKey: WJVBVZOYOCLGPI-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.08, ALogP 3.1, HBA 2, HBD 3, PSA 57.53, QED 0.57
Compound (SMILES): COc1ccccc1C(S)P(=O)(O)O
InChIKey: QXHIPTMANGQMPP-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.21, ALogP 1.8, HBA 3, HBD 3, PSA 66.76, QED 0.55
Compound (SMILES): O=P(O)(O)C(S)c1ccc(Br)cc1
InChIKey: UIINFAMEMQXUIX-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 283.08, ALogP 2.56, HBA 2, HBD 3, PSA 57.53, QED 0.58
Compound (SMILES): O=P(O)(O)C(S)c1ccc(Cl)cc1
InChIKey: AVCBLMMQVNLVBY-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 238.63, ALogP 2.45, HBA 2, HBD 3, PSA 57.53, QED 0.55
Compound (SMILES): O=P(O)(O)C(S)c1ccc(F)cc1
InChIKey: SWPCIELITKHGKY-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 222.18, ALogP 1.93, HBA 2, HBD 3, PSA 57.53, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SYKRZHPHNAHRPY-CEQVWHQXSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 769.9, ALogP -1.28, HBA 10, HBD 12, PSA 311.18, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YJWUOTMTCJYVDZ-CXTJZSRYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 792.94, ALogP -0.5, HBA 9, HBD 12, PSA 306.74, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: OBDAANRZAJHREA-XCPBJYSRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 719.89, ALogP -1.18, HBA 9, HBD 11, PSA 290.95, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BLMNEXIOLBBCMK-NPJMLQJUSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 675.83, ALogP -0.93, HBA 8, HBD 10, PSA 270.72, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: ROYIXXQVYDOQCN-IIPGPKNTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at human C3a receptor in human U937 cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 759.95, ALogP -0.25, HBA 9, HBD 11, PSA 290.95, QED 0.04
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc3ccccc3c1)C2
InChIKey: KTJHVHZJTXJNIH-QZTJIDSGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.37, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): OC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RVRYTWVPEPGNKI-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 272.17, ALogP 2.61, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT by SPA
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: PWRNDGOMCQHVRL-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): FC(F)(F)COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: TYRLWIIURFREJC-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 354.2, ALogP 4.19, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(COCC2CC2)C3)cc1Cl
InChIKey: ZPPOFTVMEMXBDU-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
InChIKey: YUDPTGPSBJVHCN-VMMWWAARSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 338.31, ALogP -0.72, HBA 8, HBD 4, PSA 129.59, QED 0.54
Compound (SMILES): CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: ZWMHSADWUIOURG-ZFWWWQNUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.8, ALogP 3.05, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: KHVUFWSEOLNUFN-IINYFYTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
InChIKey: XVUDIIQDUSBBTF-IINYFYTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CC1NC(C)(C)COC1(O)c1cccnc1
InChIKey: FAQPJNPOZWJWED-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): CC1NC(C)(C)COC1(O)c1ccccn1
InChIKey: WROCJHDKYNTMKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: UUTLATQGKXUVDD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]rilamine from human histamine H1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 3.89, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): Clc1ccc([C@]23CCN4CC[C@]2(C4)C3)cc1Cl
InChIKey: URWDPKNAGFZFDK-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 268.19, ALogP 3.73, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: IDZHTXAQLXVBJW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.42, ALogP 3.07, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RWGXNTUFMXASQV-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.79, ALogP 2.27, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: KWLDLJHPVBNVLM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  56320 nM (pChEMBL 4.249000072479248)
Descriptors: MW 435.44, ALogP 5.56, HBA 4, HBD 2, PSA 96.61, QED 0.28
Compound (SMILES): Cc1nc(Nc2cccc3c2C[C@H](O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: CHLCWXNTFXVPAL-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Antagonist activity at human TRPV3 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.39, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: VOEBMPAZQQYYGC-BKUYFWCQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.52, ALogP 4.79, HBA 4, HBD 5, PSA 132.55, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIKey: DEYLMMAOKCQOMO-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.41, ALogP 4.16, HBA 3, HBD 5, PSA 123.32, QED 0.42
Compound (SMILES): Clc1ccc([C@@H]2CCNC[C@@]23CCCOC3)cc1Cl
InChIKey: FOZZHOLQHJQMRY-SWLSCSKDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 300.23, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: RYBIYPPJKCXLPB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 490.87, ALogP 5.01, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIKey: QUGJQHPXPDKQSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.42, ALogP 1.91, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): COC[C@@]12CN(C(C)C)CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: UOWSMEUBNCLAHO-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.28, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: IETGYNOUAIXUTD-YBEGLDIGSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.86, ALogP 4.81, HBA 3, HBD 5, PSA 123.32, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)O)[nH]2)cc1
InChIKey: RMPQFEZMASYAHZ-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.41, ALogP 3.86, HBA 4, HBD 5, PSA 132.55, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: UKMSUNONTOPOIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.59, ALogP 7.89, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OKXFBEYCJRMINR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for potentiators of Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 434985 (Confirmation screen (OXTR potentiators in triplicate)), 2481 (Summary (OXTR potentiators)), 2445 (Primary screen (OXTR potentiators in singlicate))]
Measurement: EC50 > 29913 nM (pChEMBL 4.52400016784668)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: LDRYCDRIKRFDRD-HAHDFKILSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 420.47, ALogP 5.82, HBA 2, HBD 4, PSA 86.02, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-c2ccc3ccccc3c2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: JZCBGMAKTMOCFP-PKAZHMFMSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.53, ALogP 6.97, HBA 2, HBD 4, PSA 86.02, QED 0.21
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc32)c(C)c1C(=O)O
InChIKey: XBBZAHDOGBGKGM-BOPFTXTBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 416.44, ALogP 4.47, HBA 3, HBD 5, PSA 123.32, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: GJYUDCNOWIRHBL-WQRHYEAKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 446.46, ALogP 4.48, HBA 4, HBD 5, PSA 132.55, QED 0.37
Compound (SMILES): Nc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: MVDKLMQNQSJYHJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 260.34, ALogP 3.92, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2cccc(N)c2)cc1
InChIKey: ZBBONVVBPSZXJW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 300.41, ALogP 5.17, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1N
InChIKey: SRXFPSNWVWAMBL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 275.36, ALogP 3.5, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(N)c(N)c2)cc1
InChIKey: GHOBTHCFQZXIBK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.42, ALogP 4.75, HBA 3, HBD 2, PSA 64.93, QED 0.69
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: CNWICPKRBQBLMF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.45, ALogP 6.45, HBA 2, HBD 1, PSA 33.12, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)nc(O)c1ccccc12
InChIKey: MWPPELUBOBZLKD-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 38820 nM (pChEMBL 4.409999847412109)
Descriptors: MW 434.45, ALogP 5.71, HBA 4, HBD 3, PSA 99.52, QED 0.31
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc21
InChIKey: FWBOEFCUNSPGBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.5, ALogP 6.43, HBA 3, HBD 2, PSA 71.33, QED 0.33
Compound (SMILES): COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-UHFFFAOYSA-N
Target: UDP-galactose 4-epimerase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E9
Assay: Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: QHFDSZUYDHUQHL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.45, ALogP 5.88, HBA 2, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: IVXBCFLWMPMSAP-GOSISDBHSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Human coronavirus NL63
UniProt: P0C6U6
Assay: Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC release using Z-RLRGG-AMC as substrate by multimode plate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 416.52, ALogP 4.66, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2ccc(Br)cc12
InChIKey: MOUUEZBTGQRNJV-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)O)c2C)cc1
InChIKey: VMAAFUOXTWPYRN-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.44, ALogP 4.17, HBA 4, HBD 5, PSA 132.55, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: BFAFTEXTXVWPSX-BOPFTXTBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 344.37, ALogP 4.15, HBA 2, HBD 4, PSA 86.02, QED 0.54
Compound (SMILES): COC[C@H]1[C@@H]2CNCC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: CJOKQBSVKKHHCD-COPLHBTASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: OWTIWTHXBDWNDV-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 314.21, ALogP 3.18, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): NC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RFTBXAYWUQYHOQ-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 285.17, ALogP 2.1, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CC#CNC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: QUJMNYWULZSJDX-HZPDHXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 323.22, ALogP 2.71, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): CC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RYHCLMRIRKKHKV-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 284.19, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: GFTOODFOXIDLNF-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.54, ALogP 5.83, HBA 6, HBD 3, PSA 100.28, QED 0.24
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2cccc(O)c2)cc1
InChIKey: JKDQWEZESBYNMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 301.39, ALogP 5.3, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: SFFLHOMUFWFHRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 279.31, ALogP 4.18, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(F)c2)cc1
InChIKey: MMMNQMIQOUFMSK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 319.38, ALogP 5.44, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=P(O)(O)c1ccccc1S
InChIKey: XUDMIKRWJYMQKD-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 190.16, ALogP 0.78, HBA 2, HBD 3, PSA 57.53, QED 0.45
Compound (SMILES): CC(C)OP(=O)(OC(C)C)c1ccccc1CS
InChIKey: JFZVPWMZPZJUTE-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 288.35, ALogP 3.78, HBA 4, HBD 1, PSA 35.53, QED 0.64
Compound (SMILES): O=P(O)(O)c1ccccc1CS
InChIKey: MVLYXNMBKWWFNE-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 204.19, ALogP 0.92, HBA 2, HBD 3, PSA 57.53, QED 0.5
Compound (SMILES): CCC(S)P(=O)(OC(C)C)OC(C)C
InChIKey: SGAGKIQXGMCPPU-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.31, ALogP 3.7, HBA 4, HBD 1, PSA 35.53, QED 0.57
Compound (SMILES): CCC(S)P(=O)(O)O
InChIKey: PMCCSSODVYHTNA-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 156.14, ALogP 0.83, HBA 2, HBD 3, PSA 57.53, QED 0.41
Compound (SMILES): Clc1ccc([C@]23CNCC[C@H]2C3)cc1Cl
InChIKey: IWEJGKHITDGZSV-CABZTGNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COC[C@@H]1[C@@H]2CNCC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: CJOKQBSVKKHHCD-MISXGVKJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)cc1)C2
InChIKey: RTLOWGFIODTOMO-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 251.76, ALogP 2.61, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(OC(F)(F)F)cc1)C2
InChIKey: CREVKPZAPMYUJW-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 301.31, ALogP 2.85, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(F)c(Cl)c1)C2
InChIKey: SAIAWHLAJVOTCR-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 269.75, ALogP 2.75, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIKey: LSPLQALBHLTUIH-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.75, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(C(F)(F)F)c(Cl)c1)C2
InChIKey: KXJGGCUESGCVLH-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.75, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@]12CN[C@@H](C)C[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: UVVKDTGZBLYAEF-COLVAYQJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: XGWXPMUNGMSGIF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]rilamine from human histamine H1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.88, HBA 3, HBD 1, PSA 41.15, QED 0.93
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O
InChIKey: KOYRCBKCALKGKO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 277.32, ALogP 3.75, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1
InChIKey: STFAHYUUOLTNDD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 317.39, ALogP 5, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): COC[C@@]12CCNC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: WGLPIGWBBSYDNT-KBPBESRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COC[C@@H]1[C@@H]2CCNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: DGWDYSSUZQAJAQ-MISXGVKJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1Cl
InChIKey: WLKRXZPXLZNFIR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.93, ALogP 3.2, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1
InChIKey: XWFRNTHGPRGCNS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 using Z-FR-AMC as substrate after 5 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.24, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1
InChIKey: CCGBAJCQZPJWCS-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged EGFR expressed in Escherichia coli
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 407.47, ALogP 5.7, HBA 5, HBD 2, PSA 71.18, QED 0.38
Compound (SMILES): CCOC(=O)c1c(N)ssc1=S
InChIKey: AJKJMMOOZCTJMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.33, ALogP 2.3, HBA 6, HBD 1, PSA 52.32, QED 0.47
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: DDFLFKTXUWPNMV-UAKAABGRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(OC)cc2)cc(OCCc2ccc(OC)cc2)n1)C(=O)O
InChIKey: YMGRSYOQSOWXTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 526.66, ALogP 5.47, HBA 8, HBD 1, PSA 100, QED 0.19
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nc(cs2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: XWGHGIMKSBEUMD-SLQHSKKLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 606.84, ALogP 5.52, HBA 10, HBD 2, PSA 127.35, QED 0.19
Compound (SMILES): CCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: OMTINFIXKPYCIG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 438.55, ALogP 4.67, HBA 6, HBD 1, PSA 81.54, QED 0.32
Compound (SMILES): CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIKey: MDILCRFEKWGLDH-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.54, ALogP 3.1, HBA 6, HBD 0, PSA 90.71, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIKey: FCSMVWQCPUGEEG-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 445.52, ALogP 2.85, HBA 6, HBD 0, PSA 90.71, QED 0.7
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-TVQRCGJNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 255.74, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-RNCFNFMXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: XWUWFTNLBIWYTM-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.46, ALogP 3, HBA 6, HBD 0, PSA 90.71, QED 0.61
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1)C(F)(F)F
InChIKey: BKVYIWKPPJAXRW-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.49, ALogP 3.39, HBA 6, HBD 0, PSA 90.71, QED 0.59
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1
InChIKey: NGHJSSNVKXEBAB-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 221.3, ALogP 1.62, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
InChIKey: NNTJAYKRPQPBCZ-TVQRCGJNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1
InChIKey: DHXSMGUKIICGAC-TVQRCGJNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 300.2, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1
InChIKey: RLZACOPBIXSOEX-SMDDNHRTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 235.33, ALogP 1.93, HBA 3, HBD 2, PSA 41.49, QED 0.78