lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1
InChIKey: MLMFUKWWZIZRHX-VFWKFLPVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.29, ALogP -0.86, HBA 4, HBD 5, PSA 124.67, QED 0.14
Compound (SMILES): O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIKey: AFHJQYHRLPMKHU-OSYMLPPYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease assessed as viral protease-mediated deubiquitination using ubiquitinated substrate incubated for 16 to 18 hrs by fluorescence based assay
Measurement: IC50 = 15680 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.4, ALogP -0.89, HBA 9, HBD 7, PSA 167.91, QED 0.33
Compound (SMILES): CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIKey: ODUOJXZPIYUATO-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 385.49, ALogP 2.98, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChIKey: VWZPIJGXYWHBOW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.67, ALogP 6.32, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: WZDGZWOAQTVYBX-XOINTXKNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)
Measurement: IC50 = 433.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FHHHOYXPRDYHEZ-COXVUDFISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.5, ALogP 1.71, HBA 5, HBD 2, PSA 103.78, QED 0.68
Compound (SMILES): Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O
InChIKey: NCNFDKWULDWJDS-OAHLLOKOSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: The binding affinity was measured on imidazoline I2 receptor using [3H]- indazoxan as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.54, HBA 4, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: CWRNUVNMUYSOFQ-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 345.51, ALogP 4.9, HBA 1, HBD 0, PSA 23.79, QED 0.72
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2
InChIKey: PTOIAAWZLUQTIO-GXFFZTMASA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: FFAR4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.32, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: BJBCSGQLZQGGIQ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 7365 nM (pChEMBL 5.130000114440918)
Descriptors: MW 415.8, ALogP 4.16, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1
InChIKey: QXWYKJLNLSIPIN-JGVFFNPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 213.19, ALogP -0.46, HBA 5, HBD 5, PSA 124.01, QED 0.43
Compound (SMILES): CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIKey: LGSDFTPAICUONK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-Mes-ADP from human P2Y12 receptor in platelets by scintillation counter
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 523.96, ALogP 3.09, HBA 8, HBD 4, PSA 142.16, QED 0.32
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: GKDRMWXFWHEQQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 580.47, ALogP 3.09, HBA 12, HBD 4, PSA 186.72, QED 0.26
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIKey: TXEIIPDJKFWEEC-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of wild type TTR (unknown origin) assessed as inhibition of acid-mediated amyloidogenesis by measuring fibril formation preincubated with enzyme followed by amyloidogenesis stimulation by adjusting pH to 4.4 measured after 72 hrs relative to control
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 308.12, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: BUROJSBIWGDYCN-GAUTUEMISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 990.22, ALogP 7.74, HBA 14, HBD 2, PSA 201.5, QED 0.1
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant CDK5 (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated Histone H1 as substrate after 1 hr in presence of 33P-ATP by liquid scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O
InChIKey: VHOFTEAWFCUTOS-TUGBYPPCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as reduction of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIKey: UWXSAYUXVSFDBQ-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 466.95, ALogP 5.25, HBA 9, HBD 2, PSA 93.55, QED 0.4
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO
InChIKey: FWFGIHPGRQZWIW-SQNIBIBYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human C-terminal His10-tagged APN (Lys69 to Lys967 residues) using Ala-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.48, ALogP 1.86, HBA 6, HBD 4, PSA 124.96, QED 0.28
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: FOFDIMHVKGYHRU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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 447.52, ALogP 3.3, HBA 7, HBD 1, PSA 75.89, QED 0.48
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
InChIKey: NCLGDOBQAWBXRA-PGRDOPGGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 546.94, ALogP 4.51, HBA 8, HBD 3, PSA 142.17, QED 0.29
Compound (SMILES): CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2
InChIKey: QWKAUGRRIXBIPO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 527.64, ALogP 4.79, HBA 7, HBD 1, PSA 84.32, QED 0.47
Compound (SMILES): O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1
InChIKey: BGBVSGSIXIIREO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human Histamine H3 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.44, ALogP 1.44, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
InChIKey: MAUCONCHVWBMHK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 397.43, ALogP 2.42, HBA 6, HBD 3, PSA 104.04, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O
InChIKey: HFCFMRYTXDINDK-WNQIDUERSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
InChIKey: UFSKUSARDNFIRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) assessed as reduction in amodiaquine N-deethylation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.41, ALogP 4.75, HBA 5, HBD 2, PSA 97.75, QED 0.58
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: JGCMEBMXRHSZKX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 588.28, ALogP 3.57, HBA 8, HBD 2, PSA 128.22, QED 0.33
Compound (SMILES): CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2[nH]cnc3nccc2-3)CC1
InChIKey: HJWLJNBZVZDLAQ-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzymatic Assay: Methods: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK-2 and JAK-3) or the IRS-1 peptide (JAK-1 and Tyk-2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 microliter total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 micromolar for JAK-2 and JAK-3, 40 micromolar for JAK-1 and 7 micromolar for Tyk-2)), 2% DMSO and 1 micromolar peptide substrate (JAKtide for JAK-2 and JAK-3 or IRS-1 peptide for JAK-1 and Tyk-2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 microliter reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK-2, 1 nM JAK-3, 7 nM Tyk2 or 20 nM JAK-1. The assay was run for 240 minutes for JAK-1, 150 minutes for JAK-2, 90 minutes for JAK-3.
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 337.45, ALogP 1.45, HBA 5, HBD 2, PSA 90.98, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIKey: LIRYPHYGHXZJBZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of B-Raf activated MEK1 (unknown origin) assessed as ERK2-mediated MBP phosphorylation after 30 mins by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 615.4, ALogP 3.94, HBA 8, HBD 2, PSA 107.13, QED 0.33
Compound (SMILES): CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIKey: RVAQIUULWULRNW-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from dog Grp94 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP 3.25, HBA 6, HBD 3, PSA 96.07, QED 0.52
Compound (SMILES): CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-NGZCFLSTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12
InChIKey: UCEQXRCJXIVODC-PMACEKPBSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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 369.42, ALogP 3.59, HBA 3, HBD 2, PSA 66.89, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: OFZJKCQENFPZBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.67, ALogP 6.58, HBA 9, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SWZXEVABPLUDIO-WSZYKNRRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Irreversible inhibition of constitutive 20S proteasome subunit beta5 chymotrypsin-like activity in human WM cells using suc-LLVY-amc as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.62, ALogP 0.41, HBA 9, HBD 3, PSA 148.25, QED 0.3
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: AHEVKYYGXVEWNO-UEPZRUIBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.64, ALogP -0.45, HBA 12, HBD 9, PSA 242.98, QED 0.09
Compound (SMILES): CNCC(=O)c1ccc(O)c(O)c1
InChIKey: PZMVOUYYNKPMSI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 181.19, ALogP 0.5, HBA 4, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Cl-]
InChIKey: YXVCLPJQTZXJLH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Binding affinity to Mycobacterium tuberculosis DXS
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 425.32, ALogP 0.84, HBA 8, HBD 4, PSA 168.97, QED 0.35
Compound (SMILES): CN(C)[C@@H](c1cccc(O)c1)[C@H]1CCCC[C@H]1O
InChIKey: UVTLONZTPXCUPU-ZNMIVQPWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.35, ALogP 2.55, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccccc2)cc1
InChIKey: HLIBJQGJVDHCNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 116.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 262.33, ALogP 1.95, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): Cc1ccc(/C=C2/C(=O)C3(C)CCC2C3(C)C)cc1
InChIKey: HEOCBCNFKCOKBX-SDNWHVSQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 254.37, ALogP 4.4, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YYFGRAGNYHYWEZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 282.77, ALogP 1.79, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: NSQLIUXCMFBZME-MPVJKSABSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3080.5
Compound (SMILES): CCCCCCN1CCC(C(=O)N(C)CC)(c2ccccc2)CC1
InChIKey: TYWUGCGYWNSRPS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: EC50 > 630 nM (pChEMBL 6.201000213623047)
Descriptors: MW 330.52, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1
InChIKey: ZDLBNXXKDMLZMF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.5, ALogP 3.13, HBA 6, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIKey: IWCWQNVIUXZOMJ-MISYRCLQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.51, ALogP 4.15, HBA 3, HBD 2, PSA 91.67, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1cccnc1
InChIKey: NCYVXEGFNDZQCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.24, ALogP 1.56, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: AGAHNABIDCTLHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 355.45, ALogP 4.08, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): C[N+](C)(C)NCCC(=O)[O-]
InChIKey: PVBQYTCFVWZSJK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 146.19, ALogP -1.66, HBA 3, HBD 1, PSA 52.16, QED 0.38
Compound (SMILES): N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
InChIKey: YNCLPFSAZFGQCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins
Measurement: Ki = 28310 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.39, ALogP 3.05, HBA 4, HBD 8, PSA 150, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCOCC2)cc(C(C)(C)C)c1O
InChIKey: FHIRILMXIWNDLT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to N-terminal 6-His-tagged IDH1 R132C mutant (unknown origin) expressed in BL21 cells assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.55, ALogP 4.8, HBA 4, HBD 1, PSA 45.59, QED 0.83
Compound (SMILES): O=C1C(Nc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21
InChIKey: HBKSVQFOBQYYEZ-XLNRJJMWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.48, ALogP 4.12, HBA 5, HBD 1, PSA 75.6, QED 0.72
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)c1
InChIKey: ZEPHKAIWVRAGFH-PCLIKHOPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.47, ALogP 3.44, HBA 5, HBD 3, PSA 86.08, QED 0.45
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: ZCIGNRJZKPOIKD-CQXVEOKZSA-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 776.04, ALogP 6, HBA 10, HBD 3, PSA 138.02, QED 0.11
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
InChIKey: SSQPWTVBQMWLSZ-AAQCHOMXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.51, ALogP 6.47, HBA 2, HBD 0, PSA 26.3, QED 0.21
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
InChIKey: PBAPPPCECJKMCM-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as cAMP accumulation incubated for 10 mins by radioimmunoassay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 2.77, HBA 6, HBD 4, PSA 100.27, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=S(=O)(O)O
InChIKey: USAHOPJHPJHUNS-IFCNUISUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: MNPGXWWVUBHRNN-PUHABZHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 658.76, ALogP -0.84, HBA 7, HBD 7, PSA 243.78, QED 0.06
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOCCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AJRJLOHHFYPQDN-OKUGAFEBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 880.22, ALogP 8.89, HBA 8, HBD 4, PSA 136.76, QED 0.11
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WGLRFTCHAYWLOR-FPWNCKOBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse Melanocortin 1 Receptor
Measurement: EC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1330.56
Compound (SMILES): C[C@H]1CNC[C@@H]2Cc3ccccc3N21
InChIKey: NITMFLAGDPNBNV-ONGXEEELSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 188.27, ALogP 1.41, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): CCCCCC[C@@H](C(=O)NO)[S@+]([O-])c1ccc(OC)cc1
InChIKey: FROMXYGXLCSILK-LHSJRXKWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 313.42, ALogP 2.65, HBA 4, HBD 2, PSA 81.62, QED 0.32
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@@H](C(=O)NO)c2ccccc2)cc1
InChIKey: LMLJZJGMFKPKNY-BPNWFJGMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 2.44, HBA 4, HBD 2, PSA 81.62, QED 0.37
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@@H](C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: PCASIOOVBSODBH-QOBPCVTDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 2.45, HBA 5, HBD 2, PSA 90.85, QED 0.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-GLWNXGLNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1074.26
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(N)cc3)c(=O)[nH]c12
InChIKey: DUHKNPFUZICFJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 3.27, HBA 5, HBD 3, PSA 106.44, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: MNPGXWWVUBHRNN-ZVBOOHQUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 658.76, ALogP -0.84, HBA 7, HBD 7, PSA 243.78, QED 0.06
Compound (SMILES): COc1ccc(Br)c(O)c1C(=O)NC[C@H]1CCCN1Cc1ccccc1
InChIKey: MBIMLBIDRSPVIF-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.32, ALogP 3.56, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FPYYFGFPTJRMBR-TUQCDKPJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1567.78
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H]1CCCN(C(=N)N)C1)C(=O)c1nc2ccccc2s1
InChIKey: MBYFRIIYXOHOAM-WUEDSLEZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 589.77, ALogP 2.78, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCc2ccccc2C1
InChIKey: IWMNSOKQMNVIGS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 25.28 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.79, ALogP 6.09, HBA 3, HBD 0, PSA 37.61, QED 0.36
Compound (SMILES): CCCCC[C@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIKey: CTXLUMAOXBULOZ-GMTKBHKGSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Effective concentration for DP2 mediated chemotaxis in eosinophils
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.5, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: WSQQNURYWZYILE-VJBMBRPKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 486.59, ALogP 2.32, HBA 6, HBD 4, PSA 132.8, QED 0.34
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-NPZWOMMPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Efficacy against phenylephrine precontracted tissue relaxation in rat aorta
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: JUJIMRZGUBTJRV-LRGNLBRXSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition of N-terminal CARD domain of caspase 9 (unknown origin)
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.6, ALogP 2.31, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOCCO[C@@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AJRJLOHHFYPQDN-FPVIQMQWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 880.22, ALogP 8.89, HBA 8, HBD 4, PSA 136.76, QED 0.11
Compound (SMILES): COc1ccc(CN2CCN3C[C@H]2CC[C@@H]3C(c2ccccc2)c2ccccc2)cc1
InChIKey: REYDHEVFSZYDKB-XNMGPUDCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): C[C@@H]1CNC[C@@H]2Cc3ccccc3N21
InChIKey: NITMFLAGDPNBNV-KOLCDFICSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 188.27, ALogP 1.41, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-RUANNXQISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): OCCOc1ccccc1CNC[C@H](O)c1cc(Br)cs1
InChIKey: HXHQENYKJFZYKN-ZDUSSCGKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P43819
Assay: Inhibitory concentration against Haemophilus influenzae Phenylalanyl-tRNA synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.28, ALogP 2.7, HBA 5, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CCN(CC)C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: GKLFXULRKHHGON-XFXZXTDPSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.58, ALogP 4.42, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CCN(CC)CC/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DLHNFFSTMNJAOX-LCYFTJDESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.61, ALogP 4.81, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CCN(CC)CCC/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: NMAZHERCXXOERD-MLPAPPSSSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 470.64, ALogP 5.2, HBA 4, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-WLXPTCNVSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human GlyT2 by radiometric assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3ccc(CN5CCN(C)CC5)cc3-4)s2)cc1
InChIKey: ATULXEYLXXNOLJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CCCCCC[C@@H](C(=O)NO)[S@@+]([O-])c1ccc(OC)cc1
InChIKey: FROMXYGXLCSILK-QKKBWIMNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 313.42, ALogP 2.65, HBA 4, HBD 2, PSA 81.62, QED 0.32
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@H](C(=O)NO)c2ccccc2)cc1
InChIKey: LMLJZJGMFKPKNY-KEJDIYNNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 2.44, HBA 4, HBD 2, PSA 81.62, QED 0.37
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@H](C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: PCASIOOVBSODBH-MDYZWHIJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 2.45, HBA 5, HBD 2, PSA 90.85, QED 0.34
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-HXSCFSKGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C
InChIKey: QUSLQENMLDRCTO-HXSCFSKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-HXSCFSKGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-HXSCFSKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-HXSCFSKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GYTBAZASSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1C2CCC1[C@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-ZUPWUQBJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc([C@@H]2CC3CCC([C@@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-KWJLTHHISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2C3CCC(C[C@H]2c2ccccc2)N3C)cc1
InChIKey: PSPJUVHWZINCFD-KWJLTHHISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: DTGXSBMWMFLEGI-JRRMTSHWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 305.47, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc([C@H]2C3CCC(C[C@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: ZCJYSKHDYKCJTO-CFBBYLOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: IGOJWQXZHMQTNM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.46, ALogP 3.25, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: HWSOTKWEUSESOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 373.46, ALogP 3.25, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: SYIKUFDOYJFGBQ-YLAFAASESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Whole blood STAT phosphorylation assay (cytokine IL-4, JAK1/3, pSTAT6 in CD3+T cells)) EUB0000286bCit JAK1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93