lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ncc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CCC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MBXWXPUSFDNWKE-TVKQPGBESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 393.4, ALogP 0.41, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)cc4)nc3c2)ccn1
InChIKey: MSLRCTIJTGCYGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.82, ALogP 4.77, HBA 6, HBD 2, PSA 89.28, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1
InChIKey: WSSRAGJKXMFYQO-VQHVLOKHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2
InChIKey: ZVYLAQPDMUKXOT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of human MSK1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 515.62, ALogP 4.81, HBA 6, HBD 1, PSA 72.16, QED 0.33
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: XDGZMSJUKYHOFR-ZHACJKMWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 332.38, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2C
InChIKey: HDBSRIGJXCCCTQ-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.5, ALogP 0.75, HBA 7, HBD 2, PSA 125.75, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC[C@]13CN(C)C[C@H]1CC[C@H]23
InChIKey: JYKIJLKCUNQHFV-XYPHTWIQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)CC1CCCCC1(O)c1cccc(O)c1
InChIKey: HFOUMBDMIJJHCK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.99, ALogP 3.38, HBA 6, HBD 4, PSA 108.05, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]
InChIKey: GNIYUURCQFKRCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.6, ALogP 4.94, HBA 7, HBD 3, PSA 114.69, QED 0.36
Compound (SMILES): Oc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1O
InChIKey: DXVHKINVBJRBGQ-YHARCJFQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.42, ALogP 4.2, HBA 4, HBD 2, PSA 65.18, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ADKZHDGLJXVNIT-VBJYJYTRSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibition of Escherichia coli BL21(DE3) Isoleucyl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled isoleucine followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 459.49, ALogP -2.22, HBA 13, HBD 5, PSA 217.8, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: HQXFJGONGJPTLZ-YTMOPEAISA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: P95689
Assay: Inhibition of C-terminal His10-tagged Staphylococcus aureus seg50 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 433.4, ALogP -4.28, HBA 14, HBD 6, PSA 238.03, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CS)[C@@H](O)[C@H]1O
InChIKey: FTSDEWPMACCNGN-YTMOPEAISA-N
Target: Yersiniabactin biosynthetic protein (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PH42
Assay: Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli BL21(DE3) using 7-Methyl-6-thioguanosine as substrate preincubated for 10 mins followed by L-cysteine addition measured for 50 mins in presence of purine nucleoside phosphorylase/inorganic pyrophosphatase by spectrophotometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.47, ALogP -3.34, HBA 14, HBD 6, PSA 217.8, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=CC2=O)cc1
InChIKey: RFSWKQLTYZGQPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by spectrophotometry
Measurement: IC50 = 18180 nM (pChEMBL 4.739999771118164)
Descriptors: MW 237.28, ALogP 1.08, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)C=CC2O)cc1
InChIKey: LASNBXWNXQRYSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by spectrophotometry
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 253.28, ALogP 0.4, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CC(=O)OC1C=CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: JVIFWMPUUHEQPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by spectrophotometry
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.32, ALogP 0.97, HBA 5, HBD 0, PSA 80.75, QED 0.78
Compound (SMILES): COc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1
InChIKey: HLHSWHRGWJMGGH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc assessed as effect on progesterone-induced activity by luciferase reporter gene assay
Measurement: IC50 = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 444.41, ALogP 6.05, HBA 5, HBD 1, PSA 81.47, QED 0.26
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JOCQGPAPUMPYTP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.41, ALogP 6.05, HBA 5, HBD 1, PSA 81.47, QED 0.26
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
InChIKey: JEMHPFWVOVZKFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc assessed as effect on progesterone-induced activity by luciferase reporter gene assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.28, ALogP 6.8, HBA 4, HBD 1, PSA 72.24, QED 0.22
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIKey: ZZZQZZTYLVXHSC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc assessed as effect on progesterone-induced activity by luciferase reporter gene assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 382.46, ALogP 5.24, HBA 5, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Br)cc1
InChIKey: GHECULMSYYJOBB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc assessed as effect on progesterone-induced activity by luciferase reporter gene assay
Measurement: IC50 = 1555 nM (pChEMBL 5.809999942779541)
Descriptors: MW 431.33, ALogP 5.99, HBA 4, HBD 1, PSA 72.24, QED 0.33
Compound (SMILES): Cc1nc2ccccc2c(=O)n1N
InChIKey: IQOUPYQSZBDNAW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 175.19, ALogP 0.42, HBA 4, HBD 1, PSA 60.91, QED 0.59
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1
InChIKey: WHDYNTOHHUJBCQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc assessed as effect on progesterone-induced activity by luciferase reporter gene assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.88, ALogP 5.88, HBA 4, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1cccc(F)c1
InChIKey: IUZRAMZCEBNUIK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc assessed as effect on progesterone-induced activity by luciferase reporter gene assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 370.42, ALogP 5.37, HBA 4, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2nccs2)cc1
InChIKey: OFOCYFHKXGXVAH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.39, ALogP 3.82, HBA 5, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
InChIKey: PZVLDHUUSWUATQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 595.97, ALogP 6.41, HBA 5, HBD 0, PSA 58.44, QED 0.21
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: MSLVNCKQBBYFEE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.38, ALogP 3.57, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: CZAGTVFDMNEGGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.38, ALogP 3.57, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: AKHUKZJZNGHOJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 256.69, ALogP 3.24, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: PDSXUXCWTDUVSZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.5, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): CC(C)=NN1C(=O)c2ccccc2NC1(C)C
InChIKey: IYFQTKRPLULTFL-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 231.3, ALogP 2.69, HBA 3, HBD 1, PSA 44.7, QED 0.76
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2)N1/N=C/c1ccccc1
InChIKey: XDNVQLYIILLRDP-PXLXIMEGSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.39, ALogP 4.29, HBA 3, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIKey: SDHTXBWLVGWJFT-XKCURVIJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in ICR mouse BMDM assessed as inhibition of LPS/ATP-stimulated IL-1 beta production in cell supernatant treated for 3 hrs with LPS followed by incubation with compound for 1 hr and later stimulated with ATP for 0.5 hrs by ELISA
Measurement: IC50 = 1240.67 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: QHGJBDZFSMLUSV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.35, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CCCc1cc(OC)c(OC)cc1O
InChIKey: ISZBIRHKLDXQMU-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Schizosaccharomyces pombe 972h-
UniProt: Q10283
Assay: Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 196.25, ALogP 2.36, HBA 3, HBD 1, PSA 38.69, QED 0.8
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(O)O)cc1
InChIKey: YTTNOAFOCBYIIG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.46, ALogP 4.76, HBA 3, HBD 3, PSA 52.49, QED 0.34
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: TXZJWJKTYUNDIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 537.6 nM (pChEMBL 6.269999980926514)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-MLUIRONXSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C(\F)P(=O)(O)O)c2n1
InChIKey: AEMSKSDTIXCPHB-BJMVGYQFSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory concentration against calf spleen purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.26, ALogP 1.61, HBA 7, HBD 4, PSA 147.38, QED 0.51
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C/P(=O)(O)O)c2n1
InChIKey: ZIHFEHLASQGCRW-AATRIKPKSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory concentration against calf spleen purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 347.27, ALogP 1.31, HBA 7, HBD 4, PSA 147.38, QED 0.52
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3CC(F)(F)P(=O)(O)O)c2n1
InChIKey: INZHBYAJWMYEDY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory concentration against calf spleen purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.27, ALogP 1.48, HBA 7, HBD 4, PSA 147.38, QED 0.48
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3C(F)C(F)(F)P(=O)(O)O)c2n1
InChIKey: CRQHLFRDYLIVLG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory concentration against calf spleen purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.26, ALogP 1.94, HBA 7, HBD 4, PSA 147.38, QED 0.47
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: SRHSAABKYJDBDV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibitory activity against Protein tyrosine phosphatase SHP-2.
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 470.29, ALogP 4.71, HBA 2, HBD 4, PSA 115.06, QED 0.24
Compound (SMILES): O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: YKOWBJJOJNGCAD-SHYZEUOFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for average apparent binding constant (Kd ) using Scatchard analysis to dTMP synthetase enzyme from chick embryo
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 323.2, ALogP -1.2, HBA 9, HBD 5, PSA 163.37, QED 0.33
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]2CCCN2C1=O
InChIKey: QXDWLOZJHHTTCF-CRLJADTFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 1036.25
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)C2(CCCC2)NC1=O
InChIKey: XATASKINOVYSLA-QKQXSSCFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1048.26
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)C2(CCCCC2)NC1=O
InChIKey: FDLHDUZIGJCBAK-WRLVAQMBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1062.29
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)C2(CC2)NC1=O
InChIKey: NEVVXMYOTHZJES-BYMRNIKTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1020.21
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)C2(Cc3ccccc3C2)NC1=O
InChIKey: CZCIDYFBUVIGBB-KVVACOCFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1096.3
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]2CCCN2C1=O
InChIKey: JNEKRCCXHUFBPL-RBGSVQRDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 1034.23
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]2C[C@@]3(C)CCCC[C@@]3(C)N2C1=O
InChIKey: KHGZKFBKKYRZCD-FFQWDCJVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1116.38
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)N(C(=O)c2ccccc2)C(=O)N(C)[C@H](O)NC(=O)[C@@H](N)CSSCCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ZNJBANIFTCTBBH-VGDGSBMUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1137.36
Compound (SMILES): C[C@@H]1NC(=O)N[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DUZUVYZQTYSAQK-SMWASMGWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1110.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ICRWYWRNSMBPNB-XZIYXFDCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1197.41
Compound (SMILES): C[C@@H]1NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SEKPCRFTCJTKMS-CZNROWNISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1023.21
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)N[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AMSSXMFYNJXXDJ-HYJAQHSDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1124.31
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)N(C)[C@H](O)NC1=O
InChIKey: OZDREFLNGRGSTR-ATEMFORASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1034.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: SVOIYZOGBVGZOD-GYJOZPATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound tested at 10 uM for the ability to induce Opioid receptor mu 1-mediated binding of [35S]GTP-gamma-S to G proteins in CHO membrane preparations
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 516.68, ALogP 3.76, HBA 5, HBD 5, PSA 115.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@@H](O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MWAQTMFPZSUQRQ-LSANMVLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound tested at 10 uM for the ability to induce Opioid receptor mu 1-mediated binding of [35S]GTP-gamma-S to G proteins in CHO membrane preparations
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.71, ALogP 2.62, HBA 6, HBD 6, PSA 158.9, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: RYHITPRHAAWYLY-LAJGZZDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound tested at 10 uM for the ability to induce Opioid receptor mu 1-mediated binding of [35S]GTP-gamma-S to G proteins in CHO membrane preparations
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 555.68, ALogP 1.49, HBA 5, HBD 4, PSA 147.62, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
InChIKey: FWZKNXOQDVISEU-JKROCSJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound tested at 10 uM for the ability to induce Opioid receptor mu 1-mediated binding of [35S]GTP-gamma-S to G proteins in CHO membrane preparations
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 517.67, ALogP 4.19, HBA 6, HBD 4, PSA 113.01, QED 0.2
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
InChIKey: RDLPVSKMFDYCOR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCN1C
InChIKey: PMRIBROJBCQKRW-ZVBMGDMTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against sialidase (influenza B virus by enzyme inhibition assay.).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.35, ALogP -1.35, HBA 6, HBD 3, PSA 125.2, QED 0.59
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CSC(=N)NCCC[C@@H](N)C(=O)O
InChIKey: NGVMVBQRKZPFLB-RXMQYKEDSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 205.28, ALogP 0.07, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): O=C(O)O
InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli
Measurement: Ki = 85000000 nM (pChEMBL 1.0700000524520874)
Descriptors: MW 62.02, ALogP 0.22, HBA 1, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO[PH](O)(O)O)cc1
InChIKey: LCRADRCUDVEFGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.47, ALogP 2.62, HBA 6, HBD 5, PSA 116.17, QED 0.25
Compound (SMILES): N#CO
InChIKey: XLJMAIOERFSOGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA IX
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 43.03, ALogP -0.16, HBA 2, HBD 1, PSA 44.02, QED 0.38
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-VUWPPUDQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition Assay: BChE inhibitory activity determinations were carried out similarly by the method of Ellman et al., using 0.02 unit/mL of human serum BChE and 300 uM butyrylthiocholine, instead of AChE and acetylthiocholine, in a final volume of 300 uL. AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellman et al., using recombinant human AChE (hAChE) and Electrophorus electricus (ee) AChE and acetylthiocholine iodide as substrate (cf. G. L. Ellman et al., New and Rapid Colorimetric Determination of Acetylcholinesterase Activity Biochem. Pharmacol. 1961, vol. 7, pp. 88-95). For eeAChE inhibitory activity determination, the reaction took place in a final volume of 300 uL of 0.1 M phosphate-buffered solution pH 8.0, containing 0.03 unit/mL of ee AChE and 333 uM 5,5'-dithiobis(2-nitrobenzoic) acid (DTNB) solution used to produce the yellow anion of 5-thio-2-nitrobenzoic acid. Inhibition curves were performed in duplicates using at least 10 increasing concentrations of inhibitor and preincubating at 37° C. for 20 min.
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n1C
InChIKey: CYAKDIJEPAWQMA-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of h-POP
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.45, ALogP 0.28, HBA 9, HBD 1, PSA 114.87, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIKey: XJNKUWDMCBZMTG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Human DPPIV plasma binding (0% plasma)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.45, ALogP 0.28, HBA 9, HBD 1, PSA 114.87, QED 0.68
Compound (SMILES): CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2C1=O
InChIKey: WVRGIUWTFUXDGX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Human DPPIV plasma binding (0% plasma)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.41, ALogP 0.96, HBA 7, HBD 1, PSA 108.25, QED 0.81
Compound (SMILES): O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
InChIKey: GSASOFRDSIKDSN-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.34, ALogP 2.67, HBA 6, HBD 2, PSA 100.38, QED 0.81
Compound (SMILES): CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)OC2C(=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)N(C(=O)[C@H]3CCN(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](Cc4ccc(O)cc4)N(C)C(=O)CCc4ccc(O)cc4)C3)[C@@H](CCCCN)C(N)=O)c(Cl)c(Cl)c1C(=O)O)CC1C(=NC(C)(C)CC1C)C2S(=O)(=O)O
InChIKey: SVLGRIWNJNOFJU-CRAMPYNJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 2060.67
Compound (SMILES): CN(C(=O)CCc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N(C(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)O)c(N)ccc34)c(C(=O)O)c2)[C@@H](CCCCN)C(N)=O)C1
InChIKey: JTPJNKPWLHDAAT-RHFIIQKYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1629.75
Compound (SMILES): CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1
InChIKey: YBGOLOJQJWLUQP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.27, ALogP 1.76, HBA 6, HBD 2, PSA 103.87, QED 0.69
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: YPAJYCVUCIUYLQ-UHFFFAOYSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human recombinant factor 5a C2 domain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 459.29, ALogP 4.96, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@H]3OC(/C=C/c4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: DONCKZVPIFVLNP-IKEXYPAYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 904.45, ALogP -1.09, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: NPEOZNAZFLOGJY-XNIJJKJLSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at P2Y6 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 546.33, ALogP 0.32, HBA 12, HBD 7, PSA 247.71, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JPNWHMPVXHYIKN-WWMDGMSNSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 13540 nM (pChEMBL 4.869999885559082)
Descriptors: MW 710.33, ALogP -4.31, HBA 19, HBD 9, PSA 357.92, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-WGIMJHEJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): Clc1cccc2c1CN(NC1=NCCN1)C2
InChIKey: OYLPBTPLAUXYTB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 236.71, ALogP 1.12, HBA 4, HBD 2, PSA 39.66, QED 0.77
Compound (SMILES): COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KXAAIPFSUGPVMQ-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): CC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O
InChIKey: FQRPHLJLYPTTQW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 345.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: MELHEUHXJKQZNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.44, QED 0.25
Compound (SMILES): CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O
InChIKey: JBPSIUJQSLGDHC-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 3087 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.31, ALogP 2.9, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H](N)Cc2ccccc2F)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ACLOSPXSOURJGD-UEXRLZNCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 10 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.37, ALogP 2.26, HBA 3, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): CCCCC(CC)C(=O)O
InChIKey: OBETXYAYXDNJHR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(O)C(=O)Cc1ccccc1
InChIKey: BTNMPGBKDVTSJY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 164.16, ALogP 0.88, HBA 2, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): O=C(O)C[S+]([O-])c1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIKey: WUJCZHVABXHBKL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.37, ALogP 3.24, HBA 3, HBD 1, PSA 77.43, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(C(=O)C3CN=C4C=C(C)C=CN4C3)cc2)cc1.Cl
InChIKey: VESYKGZYBOUFOV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Saccharomyces cerevisiae assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 358.44, ALogP 4.35, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): c1ncc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)cc4)nc3c2)ccn1
InChIKey: MSLRCTIJTGCYGK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.82, ALogP 4.77, HBA 6, HBD 2, PSA 89.28, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1
InChIKey: WSSRAGJKXMFYQO-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2
InChIKey: ZVYLAQPDMUKXOT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 515.62, ALogP 4.81, HBA 6, HBD 1, PSA 72.16, QED 0.33