lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-DPUNPDONSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): NCCc1ccc(O)cc1
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor
Measurement: Ki > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: XTGXNLMSCLNMCQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory concentration against radioligand [3H]PCP binding to PCP site of N-methyl-D-aspartate glutamate receptor in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.94, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): Nc1cccc2c1C(=O)N(c1ccccc1)C2=O
InChIKey: IYNXMRJUAJBGGM-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 2.07, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CCCN(CCC)C1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OC)c2C1
InChIKey: SPOMVKJPPZWHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membranes using [3H]5-HT as radioligand
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc(O)c2O)C1
InChIKey: JQHSYAQISCFWOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for intrinsic activity towards Dopamine receptor D2 in CHO cells
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 263.38, ALogP 3.08, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCCN(CCC)C1CCc2c(cccc2OC)C1
InChIKey: HQGWTXXZVBZBPH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-CABCVRRESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-HIFRSBDPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: VZTUIEROBZXUFA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [125I]-BE2254 from Wistar rat alpha1A adrenoceptor after 20 mins
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)O
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 133.1, ALogP -1.13, HBA 3, HBD 3, PSA 100.62, QED 0.45
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Elman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): N[C@@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2 mediated [3H]-L-serine uptake in rat hippocampal astrocytes after 5 mins by beta counting analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): O=C(O)CN1CCCC(CS)C1=O
InChIKey: YQRNEFFCJKUMIN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.26, ALogP 0.24, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: VKJGBAJNNALVAV-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
InChIKey: RLQYRXCUPVKSAW-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nc3ccccc3o2)cc1
InChIKey: FAWFMBVZCOQNTH-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 42080 nM (pChEMBL 4.380000114440918)
Descriptors: MW 289.32, ALogP 2.21, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
InChIKey: HDAQKLAKMZNBQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M2
Measurement: Kd = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-BXMDZJJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mus musculus
UniProt: Q01237
Assay: In vitro inhibitory activity against isolated enzyme HMG-CoA reductase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: NTDIRNUKAZNMSW-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for inhibitory activity against HMG-CoA reductase in spleen cell preparation
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 456.45, ALogP 2.59, HBA 7, HBD 3, PSA 121.36, QED 0.42
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: MQQNFDZXWVTQEH-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Compound was evaluated for inhibitory activity against C1r serine protease. 
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 347.38, ALogP 2.65, HBA 4, HBD 5, PSA 138.07, QED 0.21
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2ccccc12
InChIKey: VEBIXPCJYGGBAF-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Compound was evaluated for inhibitory activity against C1r serine protease. 
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 349.13, ALogP 3.46, HBA 3, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): O=c1oc(Nc2ccccc2F)nc2ccccc12
InChIKey: GNYYAKGNULJHJU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.24, ALogP 3.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChIKey: FUXVKZWTXQUGMW-FQEVSTJZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(F)cc12
InChIKey: QCCHBHSAIQIQGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 286.24, ALogP 2.03, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: HAWSQZCWOQZXHI-FQEVSTJZSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21
InChIKey: SXONDGSPUVNZLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.64, ALogP 2.85, HBA 5, HBD 1, PSA 81.3, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: MIDZLCFIAINOQN-WPRPVWTQSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.27, ALogP 0.15, HBA 3, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: HIFJCPQKFCZDDL-ACWOEMLNSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to human PGI2 receptor by radioligand displacement assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 360.49, ALogP 3.54, HBA 3, HBD 3, PSA 77.76, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: UXURFMZZZWZYFW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 435.5, ALogP 3.54, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
InChIKey: UCFGDBYHRUNTLO-QHCPKHFHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase I-DNA complex in trapping assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIKey: BCSVCWVQNOXFGL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using D,L-glyceraldehyde as substrate
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIKey: BMHZAHGTGIZZCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): NCC(c1ccccc1)c1ccccc1
InChIKey: RXMTUVIKZRXSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]ketanserin
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 197.28, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CCS
InChIKey: HYIXVZHJZDSDBA-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.26, ALogP 0.38, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): C1=C(c2cccnc2)C2CC[C@H](CC1)N2
InChIKey: BACMDOCEIHERJI-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 0.989 nM (pChEMBL 9.010000228881836)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChIKey: IMZMKUWMOSJXDT-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 468.37, ALogP 2.11, HBA 9, HBD 3, PSA 173.71, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GLUBLISJVJFHQS-VIFPVBQESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 222.24, ALogP -0.24, HBA 3, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: VGIQUSQBXZXBGW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 720.84, ALogP 7.06, HBA 8, HBD 0, PSA 76.26, QED 0.07
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RJSZSZMMKYSISN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: compound was measured as affinity for dopamine receptor D1 labeled with [3H]-SCH- 23390 radioligand in striatum tissue
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 442.59, ALogP 3.45, HBA 7, HBD 0, PSA 65.98, QED 0.5
Compound (SMILES): C1=C(c2cnccn2)C2CC[C@H](CC1)N2
InChIKey: OUIUWJZTMGVMCX-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 5773 nM (pChEMBL 5.239999771118164)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2cncnc2)C2CC[C@H](CC1)N2
InChIKey: PAOZWTXNJKJBTG-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 1706 nM (pChEMBL 5.769999980926514)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C1OC(O)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: HIOIBSDPMJWBMG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 420.85, ALogP 4.47, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C)cc2)cc1
InChIKey: SGMHXYMWOLAIMX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 430.46, ALogP 4.13, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
InChIKey: MJCQAXMJLOGLCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 282.3, ALogP 1.28, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: FIUSEJZZMQXDRM-NGURIHQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human cloned Opioid receptor delta 1 using [3H]Cl-DPDPE
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.64, ALogP 3.85, HBA 4, HBD 3, PSA 64.6, QED 0.63
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1
InChIKey: BOXRUELCJUEBJH-FBQMUFCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor delta 1 in Guinea pig Caudate stimulated by SNC80
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.61, ALogP 4.47, HBA 4, HBD 3, PSA 72.8, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-VMGNSXQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human cloned Opioid receptor delta 1 using [3H]Cl-DPDPE
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07917
Assay: Agonist activity at Nurr1 in rat N27-A cells measured by NBRE-based luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: FLTBEMVEAFMWDD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 352.86, ALogP 4.28, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 9796 nM (pChEMBL 5.010000228881836)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1c(I)cc(Cl)c2cccnc12
InChIKey: QCDFBFJGMNKBDO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.5, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 243.31, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(OC)c1
InChIKey: HBUQFUGZVUPQIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.32, ALogP 0.64, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: MQIPGYPHWSTWGE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 529.52, ALogP 4.54, HBA 6, HBD 2, PSA 106.5, QED 0.42
Compound (SMILES): O=P1(N(CCCl)CCCl)NCCCO1
InChIKey: CMSMOCZEIVJLDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: ZUJGXFRFKXBIRG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.35, ALogP 1.75, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: ASEDQXVCNPLEIO-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)CC1COc2cccc(OC)c2C1
InChIKey: PXTNZNWAFOHMBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]-Raclopride.
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 456.63, ALogP 4.45, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2C1
InChIKey: ZXXWEZYYAYQNEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]-Raclopride.
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 384.52, ALogP 3.32, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCCN(CCC)CC1COc2cccc(OC)c2C1
InChIKey: BMXRASUARGEUDH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Compound was evaluated for the binding affinity towards Dopamine receptor D1 by displacement of [3H]raclopride.
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 277.41, ALogP 3.37, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 276.75, ALogP 1.74, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
InChIKey: BLJRIMJGRPQVNF-JTQLQIEISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3O)[nH]c2n(C)c1=O
InChIKey: AQYLAPWVIRRDFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O
InChIKey: LVSWNSHUTPWCNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.32, ALogP 1.59, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O
InChIKey: SENJBFBVCXOUFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 361.83, ALogP 2.61, HBA 6, HBD 2, PSA 98.7, QED 0.68
Compound (SMILES): O=S(=O)([O-])NC1CCCCC1.[Na+]
InChIKey: UDIPTWFVPPPURJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 201.22
Compound (SMILES): COc1cccc2c1CC(CNCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: SPJPXOJVCGSOOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]-Raclopride.
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 414.55, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
InChIKey: PVYJZLYGTZKPJE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 506.47, ALogP 2.32, HBA 11, HBD 4, PSA 197.18, QED 0.38
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1
InChIKey: DLLULNTXJPATBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]5-HT.
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.6, ALogP 4.2, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): COc1cccc2c1CC1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: XVCOCVUIJOUBOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the binding affinity towards Dopamine receptor D2 by displacement of [3H]SCH-23390.
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.58, ALogP 3.95, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZDPIZPXVHVYTOK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.03, ALogP 5.94, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HDZZVAMISRMYHH-KCGFPETGSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.26, ALogP -1.38, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): CC(=N)NCCC[C@H](N)C(=O)O
InChIKey: UYZFAUAYFLEHRC-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 173.22, ALogP -0.23, HBA 3, HBD 4, PSA 99.2, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12
InChIKey: UFGBGFMPBMEVMI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 255.25, ALogP 0.68, HBA 5, HBD 1, PSA 99.6, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1CCCCC1
InChIKey: HMLXMYNUQCOEDG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.74, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 222.25, ALogP 0.08, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NNc1nncc2ccccc12
InChIKey: RPTUSVTUFVMDQK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: TVXOXGBTADZYCZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Compound was evaluated for the Acyl coenzyme A:cholesterol acyltransferase inhibition using microsomes isolated from the livers of cholesterol fed rats.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 590.78, ALogP 9.79, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
InChIKey: SGOOQMRIPALTEL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.52, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIKey: APKFDSVGJQXUKY-INPOYWNPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): NC(CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): CC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: YKPXIWHBRBFRQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.18, ALogP 1.42, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C1C=CC(=O)c2c(O)ccc(O)c21
InChIKey: RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 190.15, ALogP 1.03, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): NCCc1c[nH]cn1
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: YMVWDVNGNLXSKR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonism activity in endothelium-denuded guinea pig aortic segment
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.45, ALogP 3.94, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): c1ccc(C(CCc2nc(CCNC3CC3)c[nH]2)c2ccccc2)cc1
InChIKey: LFLLCHUEUFSETE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonism of guinea pig ileum contraction at 100 nM mepyramine
Measurement: Kd = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 345.49, ALogP 4.47, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): CCNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: HANVENUBICTJAH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its antagonist affinity towards Histamine H3 receptor of guinea pig
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 333.48, ALogP 4.33, HBA 2, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: HDCVYYTWHHFQGS-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN(C)CCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: GNBOIGBQIBQOIA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonism of guinea pig ileum contraction at 100 nM mepyramine
Measurement: Kd = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 333.48, ALogP 4.28, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIKey: TVZCRIROJQEVOT-LSDHHAIUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.33, ALogP 1.75, HBA 4, HBD 1, PSA 73.56, QED 0.85
Compound (SMILES): CCC(C)(C)/N=C(\NC#N)Nc1cccnc1
InChIKey: HKZNADVVGXKQDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.3, ALogP 2.11, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): NCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: BPZGZNLONLANFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonism activity in Endothelium-Denuded guinea pig aortic segment
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 305.43, ALogP 3.68, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-DPUNPDONSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): NCCc1ccc(O)cc1
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): CCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: XTGXNLMSCLNMCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against radioligand [3H]hydroxy-2-(di-n-propylamino)-tetralin binding to 5-hydroxytryptamine 1A receptor in rat
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.94, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-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 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): Nc1cccc2c1C(=O)N(c1ccccc1)C2=O
InChIKey: IYNXMRJUAJBGGM-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 7863 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.25, ALogP 2.07, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CCCN(CCC)C1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86