lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCc1ccccc1O[C@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): C=CCc1ccccc1O[C@@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-NSHDSACASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CN1C2CCCC1CC(N1C(=O)Cc3ccccc31)C2
InChIKey: GIDZCNCCCWFCIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK292 cells assessed as inhibition of epibatidine-induced calcium influx by FLIPR assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 270.38, ALogP 2.59, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-JTQLQIEISA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): Sc1nnc(-c2cccnc2)o1
InChIKey: QBLWWQDTKCIRSW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 179.2, ALogP 1.42, HBA 5, HBD 1, PSA 51.81, QED 0.67
Compound (SMILES): C[C@@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-LLVKDONJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-NSHDSACASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O
InChIKey: KHONZILMMZKIQL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of recombinant human C-terminal His6-tagged IDO2 (14-420 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate after 30 mins in presence of catalase by methylene blue dye based assay
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 12082 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO
InChIKey: ZWXBEUSAAVHLFW-DLOIKSOESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinA expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.36, ALogP 1.55, HBA 6, HBD 4, PSA 103.18, QED 0.49
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(I)c2)c1-c1ccccc1
InChIKey: CTOWPVTYZJLDOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 624.44, ALogP 3.07, HBA 10, HBD 2, PSA 159.16, QED 0.18
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: ANTRYADYILUHOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.5, ALogP 4.02, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
InChIKey: NXWASIVXQMMPLM-ZXMXYHOLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): Cc1c(OCc2cccnc2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: ROBUSLZBFPYNBA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.38, ALogP 2.31, HBA 7, HBD 0, PSA 77.69, QED 0.71
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C)[C@H]3C)n2)cc(OC)c1OC
InChIKey: YPKLAWUGDWZBMV-OUCADQQQSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 after 75 mins at room temperature by caliper method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 416.48, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1
InChIKey: MSBVKZAFTAJHRB-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 368.4, ALogP 4.21, HBA 5, HBD 0, PSA 71.59, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: RNUQEWXMJUEUKA-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.43, ALogP 3.2, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 366.81, ALogP 2.89, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CCc1ccsc1-c1cnc(N)c(N2CCC(C(=O)O)CC2)n1
InChIKey: SXVAXEOOBRDRSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 after 75 mins at room temperature by caliper method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 332.43, ALogP 2.65, HBA 6, HBD 2, PSA 92.34, QED 0.89
Compound (SMILES): CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: KEHHITQKYDEZMU-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 4.63, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human cloned 5HT1D receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human cloned 5HT1D receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: SRCISEGAWUDSBD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  12900 nM (pChEMBL 4.888999938964844)
Descriptors: MW 337.47, ALogP 5.41, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c2cc1OC
InChIKey: XMINJNABOBQTEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 416.44, ALogP 5.08, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(C)c1
InChIKey: GVWFFULEODWIHN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 315.83, ALogP 4.87, HBA 3, HBD 1, PSA 33.61, QED 0.68
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: IKUNVINCAHHDMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human cloned 5HT1D receptor expressed in human HeLa cells
Measurement: Ki = 2761 nM (pChEMBL 5.559999942779541)
Descriptors: MW 406.51, ALogP 2.97, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC
InChIKey: VHFBRSZCMAZULY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.2, ALogP 4.29, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-BVSLBCMMSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Binding affinity to recombinant full length human IRAP expressed in HEK293T cells using Leu-MCA as substrate
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CN(Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccncc1)c1ccccc1
InChIKey: JBMFBKALKQFKHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 471.95, ALogP 4.21, HBA 6, HBD 1, PSA 75.92, QED 0.4
Compound (SMILES): O=C(O)C1(F)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VCLTUEPMXZBALZ-FHZUCYEKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: YSGLQQUCJIOYSX-TUXUZCGSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: YKEFFXDXDCCGLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human cloned 5HT1D receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.57, ALogP 4.01, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human cloned 5HT1D receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human cloned 5HT1D receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]LSD from human cloned 5HT1D receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-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 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3c(O)ccc4ccccc34)c2)c1-c1ccccc1
InChIKey: ZVBBHIJHPAUAJY-XAHDOWKMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 668.72, ALogP 5.74, HBA 13, HBD 3, PSA 204.11, QED 0.1
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3ccc(O)cc3)c2)c1-c1ccccc1
InChIKey: XQIPHDFBSIMLKC-NVQSTNCTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 618.66, ALogP 4.59, HBA 13, HBD 3, PSA 204.11, QED 0.12
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(C)=O)C(C)=O)c2)c1-c1ccccc1
InChIKey: KYWMOFHTUPLELW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 624.66, ALogP 2.41, HBA 14, HBD 3, PSA 217.69, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(\C(C)=O)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: XPTKRUAPMUPOHI-JWHWKPFMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 686.73, ALogP 3.71, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(=O)c3ccccc3)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: BHZPYWAXMFSBDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 748.8, ALogP 5, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: ALGAPFGAIHDCTQ-YRRMYEEHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 716.76, ALogP 3.68, HBA 15, HBD 3, PSA 226.92, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(C)=O
InChIKey: PMZLKZPZQZYRDP-AJBULDERSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 654.69, ALogP 2.39, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: IUCTWWGACJISNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 684.71, ALogP 2.36, HBA 16, HBD 3, PSA 236.15, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(/C(C)=O)C(=O)OC(C)(C)C)c2)c1-c1ccccc1
InChIKey: FXEZJYUGERELLE-HWIUFGAZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 682.74, ALogP 3.17, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc3c2cc(C)n3CC(C)=O)c1-c1ccccc1
InChIKey: SXHIGFDZDJWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 607.67, ALogP 3.32, HBA 12, HBD 2, PSA 181.16, QED 0.19
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: CKVHJJWMNSGPNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.3, ALogP 1.78, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): C=CCc1ccccc1O[C@@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CC(Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-JTQLQIEISA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): Sc1nnc(-c2cccnc2)o1
InChIKey: QBLWWQDTKCIRSW-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 179.2, ALogP 1.42, HBA 5, HBD 1, PSA 51.81, QED 0.67
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-NSHDSACASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O
InChIKey: KHONZILMMZKIQL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Uncompetitive inhibition of recombinant human C-terminal His6-tagged IDO2 (14-420 residues) expressed in Escherichia coli BL21(DE3) in presence of varying concentration of L-tryptophan substrate after 30 mins
Measurement: Ki = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)
Measurement: IC50 = 23638 nM (pChEMBL 4.630000114440918)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO
InChIKey: ZWXBEUSAAVHLFW-DLOIKSOESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinE expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 351.36, ALogP 1.55, HBA 6, HBD 4, PSA 103.18, QED 0.49
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(I)c2)c1-c1ccccc1
InChIKey: CTOWPVTYZJLDOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 624.44, ALogP 3.07, HBA 10, HBD 2, PSA 159.16, QED 0.18
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 < 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: ANTRYADYILUHOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.5, ALogP 4.02, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
InChIKey: NXWASIVXQMMPLM-ZXMXYHOLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C)[C@H]3C)n2)cc(OC)c1OC
InChIKey: YPKLAWUGDWZBMV-OUCADQQQSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.48, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.73
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 366.81, ALogP 2.89, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CCc1ccsc1-c1cnc(N)c(N2CCC(C(=O)O)CC2)n1
InChIKey: SXVAXEOOBRDRSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.43, ALogP 2.65, HBA 6, HBD 2, PSA 92.34, QED 0.89
Compound (SMILES): CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: KEHHITQKYDEZMU-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 309.41, ALogP 4.63, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in human HeLa cells
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in human HeLa cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: SRCISEGAWUDSBD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 337.47, ALogP 5.41, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(C)c1
InChIKey: GVWFFULEODWIHN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.83, ALogP 4.87, HBA 3, HBD 1, PSA 33.61, QED 0.68
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: IKUNVINCAHHDMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in human HeLa cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 406.51, ALogP 2.97, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC
InChIKey: VHFBRSZCMAZULY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.2, ALogP 4.29, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-BVSLBCMMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in presence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C(O)C1(F)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VCLTUEPMXZBALZ-FHZUCYEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: YSGLQQUCJIOYSX-TUXUZCGSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: YKEFFXDXDCCGLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in human HeLa cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.57, ALogP 4.01, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in human HeLa cells
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in human HeLa cells
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in human HeLa cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK14
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O
InChIKey: KHONZILMMZKIQL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Mixed type uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5