lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-QWHCGFSZSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(F)cc23)C1
InChIKey: LRSVJJWABVMKRA-PWSUYJOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  37880 nM (pChEMBL 4.421999931335449)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: MYTRTEZPNKENOK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from human TP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.86, ALogP 4.76, HBA 3, HBD 2, PSA 63.13, QED 0.67
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1
InChIKey: SDSKFWHQCNBICO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: n Vitro Biological Assays: Plasmacytoid dendritic cell (pDC)enriched peripheral blood mononuclear cells (PBMCs) were prepared from the blood of a series of human donors (3-5 donors/experiment). PBMCs were isolated using Ficoll-Paque Premium® (GE Healthcare, Chicago Ill.) using methods well known to those in the art. pDCs were magnetically isolated from the total recovered PBMC population using CD304 (BDCA-4/Neuropilin-1) microbeads (Miltenyi Biotec, San Diego Calif.), according to the manufacturer's instructions. Isolated pDCs were then added back to between 1 and 2×108 of the corresponding donor's PBMCs for relative enrichment of this cell type. Duplicate cultures of pDC-enriched PBMCs (2.5×106 cells/mL in RPMI-1640 media plus 10% fetal bovine serum, cultured in 96 well plates) were then incubated for 24 hours with Compound Nos. 63-02, 63-05 through 63-11, 63-13, 63-31, 63-34, 63-38 through 63-47, and their unmodified congener 1-(4-aminomethylbenzyl)-2-butyl-1H-imidazo[4,5-c]quinolin-4-amine (Compound No. 63-00) at 10 serially diluted concentrations covering the range of 0.1 nM to 400 nM. Culture supernatants were collected and interferon-alpha (IFNα) protein levels were measured by ELISA (MabTech, Cincinnati Ohio), according to the manufacturer's instructions.Monocytes were magnetically isolated from PBMCs, prepared as described above, following labeling with CD14 microbeads (Miltenyi Biotec, San Diego Calif.), according to the manufacturer's instructions. Duplicate cultures of monocytes (1×106 cells/mL in RPMI-1640 plus 10% fetal bovine serum, cultured in 96 well plates) were incubated for 24 hours with Compound Nos. 63-02, 63-05 through 63-11, 63-13, 63-31, 63-34, 63-38 through 63-47, and their unmodified congener 1-(4-aminomethylbenzyl)-2-butyl-1H-imidazo[4,5-c]quinolin-4-amine (Compound No. 63-00) at 10 serially diluted concentrations covering the range of 2 nM to 40 μM. Culture supernatants were collected and tumor necrosis factor alpha (TNFα) protein levels were measured by ELISA (MabTech, Cincinnati Ohio), according to the manufacturer's instructions.
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.48, ALogP 4.02, HBA 5, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MWSUIZKGNWELRF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(C)C)C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIKey: GYYXKPBLWDDQQK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 490.51, ALogP 4.85, HBA 8, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIKey: UUAIBIWLOHLXLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.92, ALogP 3.81, HBA 5, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-QWHCGFSZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16445
Assay: Binding affinity to human recombinant GABAA alpha6 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(C)C)C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIKey: GYYXKPBLWDDQQK-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 after 30 mins by fluorescence polarization assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.51, ALogP 4.85, HBA 8, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIKey: UUAIBIWLOHLXLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.92, ALogP 3.81, HBA 5, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-QWHCGFSZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Inhibition of human recombinant GABAA alpha1 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-QWHCGFSZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Inhibition of human recombinant GABAA alpha2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  5090 nM (pChEMBL 5.293000221252441)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1
InChIKey: SDSKFWHQCNBICO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue-7 cells assessed as increase in NF-kappaB activation by sAP assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.48, ALogP 4.02, HBA 5, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIKey: UUAIBIWLOHLXLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.92, ALogP 3.81, HBA 5, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-QWHCGFSZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Inhibition of human recombinant GABAA alpha3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  24100 nM (pChEMBL 4.618000030517578)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIKey: UUAIBIWLOHLXLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.92, ALogP 3.81, HBA 5, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCa
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48169
Assay: Inhibition of human recombinant GABAA alpha4 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Inhibition of human recombinant GABAA alpha5 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIKey: UUAIBIWLOHLXLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 439.92, ALogP 3.81, HBA 5, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16445
Assay: Inhibition of human recombinant GABAA alpha6 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
InChIKey: XXDZSNJTAQNIAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73