lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (2 to 1322 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(O)C1
InChIKey: AJYHHWYDOWTOKZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay, Set 2..   (Class of assay: confirmatory) 
Measurement: IC50  9.16 nM (pChEMBL 8.038000106811523)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIKey: ISMGZXXGNKTCRO-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P63252
Assay: Inhibition of Kir2.1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: OZBQDKIFIYHBDV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1(KCNK3) -selectivity assay against TASK3(KCNK9): Automated Electrophysiology.   (Class of assay: confirmatory) 
Measurement: IC50  420 nM (pChEMBL 6.376999855041504)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: OHWJDSSZXTZAES-SAPNQHFASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.46, ALogP 2.4, HBA 4, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1533.83
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: SFKQVVDKFKYTNA-DZCXQCEKSA-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 1040.24
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: ATXHVCQZZJYMCF-XUDSTZEESA-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 300.49, ALogP 5.26, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: MDZCSIDIPDZWKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human FLT1 using KDRY1175 [B91616] biotin-GGGGQDGKDYIVLPI-NH2 peptide substrate after 1 hr by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.32, ALogP 4.05, HBA 10, HBD 3, PSA 149.71, QED 0.19
Compound (SMILES): CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2O)CC1
InChIKey: GKUYUHNWUPCTPR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of SNC-80-stimulated [35S]-GTP[gammaS] binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 2.22, HBA 8, HBD 2, PSA 100.99, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: RBCPBVNYTIFDIR-RIYZIHGNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: BVHFEGZKDGKGSM-YYDJUVGSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 480.57, ALogP 3.49, HBA 5, HBD 1, PSA 109.74, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Gal4-luciferase reporter assay: Briefly, the AR LBD is expressed as a fusion with the Gal4 transcription factor, which binds to the Gal4 reporter DNA. Upon activation with agonist hormone (DHT), the Gal-AR LBD binds to the Gal4 reporter gene, which in turn drives the transcription (and subsequently translation) of the reporter luciferase. The effect of antiandrogens (competitive antagonists) on this process is measured by quantifying the amount of luciferase activity after 24 hours in the presence of varying concentrations of antiandrogens. From these values, an IC50 for each antagonist is calculated. Experimentally, Hela cells were maintained in Dulbecco's modified Eagle's medium H-21 4.5 g/L glucose, containing 10% steroid depleted fetal bovine serum, 50 units/mL penicillin. For transfection, (1×105) cells per well were plated and incubated overnight. A mixture of typically 200 ng of Gal4 responsive luciferase reporter plasmid, 10 ng of β-actin-β-galactosidase internal control, 10 ng of GAL-AR LBD or empty vector control, and 10-100 ng of β-catenin or empty vector control were mixed with 0.5 μL of transfection reagent from BioRad and incubated for 20 min and then plated in 24 well plate triplicates. Cells were induced with 1 nM DHT and 0.1 nM-30 uM test compounds after 3 hr and then incubated over night. Cells were collected, and pellets were lysed in 100 μL of 100 mM Tris-HCl (pH 7.5) containing 0.1% Triton X-100. Luciferase and β-galactosidase activities were measured using the Luciferase Assay System (Promega) and Galacto-Light Plus-galactosidase reporter gene assay system (Applied Biosystems), according to the manufacturer's instructions.
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 477.44, ALogP 3.53, HBA 5, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): CC=CC(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of KDM3B (842 to 1761 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIKey: ISMGZXXGNKTCRO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by QPatch assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: OHWJDSSZXTZAES-SAPNQHFASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 2.4, HBA 4, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-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 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1533.83
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: SFKQVVDKFKYTNA-DZCXQCEKSA-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 1040.24
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: ATXHVCQZZJYMCF-XUDSTZEESA-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 = 3907.8 nM (pChEMBL 5.409999847412109)
Descriptors: MW 300.49, ALogP 5.26, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: MDZCSIDIPDZWKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using KDRY1175 [B91616] biotin-GGGGQDGKDYIVLPI-NH2 peptide substrate after 1 hr by scintillation counting method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 486.32, ALogP 4.05, HBA 10, HBD 3, PSA 149.71, QED 0.19
Compound (SMILES): CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2O)CC1
InChIKey: GKUYUHNWUPCTPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.52, ALogP 2.22, HBA 8, HBD 2, PSA 100.99, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: RBCPBVNYTIFDIR-RIYZIHGNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: BVHFEGZKDGKGSM-YYDJUVGSSA-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 480.57, ALogP 3.49, HBA 5, HBD 1, PSA 109.74, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-R1881 from AR in human LNCaP cells preincubated for 30 mins followed by [3H]-R1881 addition measured after 30 mins by microbeta scintillation counter method
Measurement: IC50 = 16.25 nM (pChEMBL 7.789999961853027)
Descriptors: MW 477.44, ALogP 3.53, HBA 5, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): CC=CC(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (1 to 350 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to human recombinant NLRP3 (1 to 1036 residues) by surface plasmon resonance analysis
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIKey: ISMGZXXGNKTCRO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in HEK293 cells by QPatch assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: OHWJDSSZXTZAES-SAPNQHFASA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.46, ALogP 2.4, HBA 4, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-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 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1533.83
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: SFKQVVDKFKYTNA-DZCXQCEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1040.24
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: ATXHVCQZZJYMCF-XUDSTZEESA-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 300.49, ALogP 5.26, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: MDZCSIDIPDZWKL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human bFGF receptor tyrosine kinase using KDRY1175 [B91616] biotin-GGGGQDGKDYIVLPI-NH2 peptide substrate after 1 hr by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.32, ALogP 4.05, HBA 10, HBD 3, PSA 149.71, QED 0.19
Compound (SMILES): CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2O)CC1
InChIKey: GKUYUHNWUPCTPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 419.52, ALogP 2.22, HBA 8, HBD 2, PSA 100.99, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: RBCPBVNYTIFDIR-RIYZIHGNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: BVHFEGZKDGKGSM-YYDJUVGSSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2554 nM (pChEMBL 5.590000152587891)
Descriptors: MW 480.57, ALogP 3.49, HBA 5, HBD 1, PSA 109.74, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 477.44, ALogP 3.53, HBA 5, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): CC=CC(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of KDM4B (2 to 500 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIKey: ISMGZXXGNKTCRO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  3060 nM (pChEMBL 5.513999938964844)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: OHWJDSSZXTZAES-SAPNQHFASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.46, ALogP 2.4, HBA 4, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 = 0.0122 nM (pChEMBL 10.90999984741211)
Descriptors: MW 1533.83
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: SFKQVVDKFKYTNA-DZCXQCEKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1040.24
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: ATXHVCQZZJYMCF-XUDSTZEESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.49, ALogP 5.26, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: MDZCSIDIPDZWKL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1 receptor tyrosine kinase using biotin-GGGGKKKSPGEYVNIEFG-amide peptide substrate after 1 hr by scintillation counting method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 486.32, ALogP 4.05, HBA 10, HBD 3, PSA 149.71, QED 0.19
Compound (SMILES): CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2O)CC1
InChIKey: GKUYUHNWUPCTPR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.52, ALogP 2.22, HBA 8, HBD 2, PSA 100.99, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: RBCPBVNYTIFDIR-RIYZIHGNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: BVHFEGZKDGKGSM-YYDJUVGSSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4445 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.57, ALogP 3.49, HBA 5, HBD 1, PSA 109.74, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.44, ALogP 3.53, HBA 5, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): CC=CC(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (1 to 349 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: OHWJDSSZXTZAES-SAPNQHFASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.46, ALogP 2.4, HBA 4, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1533.83
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: SFKQVVDKFKYTNA-DZCXQCEKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1040.24
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: ATXHVCQZZJYMCF-XUDSTZEESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.49, ALogP 5.26, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: MDZCSIDIPDZWKL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human insulin receptor tyrosine kinase after 1 hr by scintillation counting method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 486.32, ALogP 4.05, HBA 10, HBD 3, PSA 149.71, QED 0.19
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: RBCPBVNYTIFDIR-RIYZIHGNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: BVHFEGZKDGKGSM-YYDJUVGSSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 480.57, ALogP 3.49, HBA 5, HBD 1, PSA 109.74, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 477.44, ALogP 3.53, HBA 5, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): CC=CC(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.28, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (1 to 809 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 (unknown origin) expressed in HEK293T cells incubated for 30 mins by MST assay
Measurement: Kd = 0.532 nM (pChEMBL 9.270000457763672)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: OHWJDSSZXTZAES-SAPNQHFASA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 2.4, HBA 4, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1533.83
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: SFKQVVDKFKYTNA-DZCXQCEKSA-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 1040.24
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: ATXHVCQZZJYMCF-XUDSTZEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 138.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 300.49, ALogP 5.26, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: MDZCSIDIPDZWKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using biotin-CDC25 peptide substrate after 1 hr by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.32, ALogP 4.05, HBA 10, HBD 3, PSA 149.71, QED 0.19
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: RBCPBVNYTIFDIR-RIYZIHGNSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor N-terminal domain (unknown origin) assessed as dissociation constant by Biolayer interferometric analysis
Measurement: Kd = 45180 nM (pChEMBL 4.340000152587891)
Descriptors: MW 477.44, ALogP 3.53, HBA 5, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): CC=CC(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (2 to 1560 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of canonical NLRP3 in human MDMs
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: OHWJDSSZXTZAES-SAPNQHFASA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 360.46, ALogP 2.4, HBA 4, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of beta-arrestin-2 recruitment subunit dissociation incubated for 30 mins by BRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1533.83
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: SFKQVVDKFKYTNA-DZCXQCEKSA-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 1040.24