lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC3CCCCC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: VSFNTSQLLVIKMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against sensitive U-937 microsomal prostaglandin G/H synthase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.54, ALogP 4.7, HBA 5, HBD 0, PSA 69.03, QED 0.58
Compound (SMILES): CC(C)CNC(=O)[C@H](CCC(=O)O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O
InChIKey: XXRGSFKBMOSNFU-LDVJMBRRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human renin
Measurement: Ki = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 549.67, ALogP 1.72, HBA 6, HBD 6, PSA 182.13, QED 0.16
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cc(O)ccc1O3
InChIKey: JKQPZWDOWPWNQV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.05, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CC(=N)NCCSC[C@@H](N)C(=O)O
InChIKey: KQPLTXABUXNVDD-ZCFIWIBFSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 205.28, ALogP -0.28, HBA 4, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): CC(=N)NCCSCC[C@@H](N)C(=O)O
InChIKey: MOLOJNHYNHBPCW-SSDOTTSWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.31, ALogP 0.11, HBA 4, HBD 4, PSA 99.2, QED 0.28
Compound (SMILES): CC(=N)NCCCS(=O)(=O)C[C@H](N)C(=O)O
InChIKey: MODUAZXALHCQIK-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.31, ALogP -1.21, HBA 5, HBD 4, PSA 133.34, QED 0.25
Compound (SMILES): CC(=N)NCCCOC[C@H](N)C(=O)O
InChIKey: KJLNWMNPFJEDOK-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.24, ALogP -0.61, HBA 4, HBD 4, PSA 108.43, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NNc2ccccc2)cc1
InChIKey: FUKLJLAWEQBGGR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.28, ALogP 2.45, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect microsome after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): Oc1nc2ccccc2nc1Cc1ccccc1
InChIKey: XEVRCXXOIPCZGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.27, ALogP 2.93, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: TZASTBIDWCFCGN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp by daunorubicin accumulation assay
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 586.69, ALogP 6.36, HBA 6, HBD 2, PSA 92.79, QED 0.21
Compound (SMILES): COc1ccc([P@](=O)(OCCF)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KFUADVZPCULIED-WRHNGFHOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 408.37, ALogP 2.43, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: UPGOYGICVAIMSE-CLOONOSVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Receptor binding assay(Beta-1 adrenergic receptor) carried out with membranes prepared from human recombinant Sf9 cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
InChIKey: JZKXKHVOIUMWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): NNC(=O)c1ccc2ccccc2c1
InChIKey: RARLPRMZJNIQGU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 186.21, ALogP 1.44, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): Nc1ccc(C(=O)NO)cc1
InChIKey: DKGYBSPSUUVQRL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 152.15, ALogP 0.39, HBA 3, HBD 3, PSA 75.35, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccccc1)NO
InChIKey: UVDDFTZLVFIQFL-VOTSOKGWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 163.18, ALogP 1.21, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: FCXJOLOVMMCCLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 395.47, ALogP 4.17, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(ccc(O)c2O)C1
InChIKey: JQHSYAQISCFWOK-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at dopamine D1 receptor (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 263.38, ALogP 3.08, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: QESXIMMZZQIWKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.5, ALogP 4.61, HBA 6, HBD 0, PSA 64.8, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: LIGTZTZBNDYZHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 425.5, ALogP 4.18, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: OTRBXADIASNSBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 408.47, ALogP 4.6, HBA 5, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): O=C(O)C1NCCc2c(O)noc21
InChIKey: YRSIGIYXZNQZCI-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H[AMPA from rat recombinant GluA3o expressed in sS9 cells
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 184.15, ALogP -0.35, HBA 5, HBD 3, PSA 95.59, QED 0.55
Compound (SMILES): Nc1ccc([As](=O)(O)O)cc1
InChIKey: XKNKHVGWJDPIRJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.06
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CCN1CCN(c3ccccc3OC)CC1)CC2
InChIKey: LHGSFGIUUOTCPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonistic compound was determined on 5-hydroxytryptamine 2A receptor of Rat thoracic aorta
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 395.55, ALogP 3.85, HBA 4, HBD 1, PSA 48.57, QED 0.81
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21
InChIKey: BWEAUXJVFDVRAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 378.45, ALogP 4.59, HBA 4, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ODWUYZAAMNLBKT-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Antagonist activity at rat homomeric recombinant GluR4 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.77, ALogP 4.84, HBA 2, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): O=C(Nc1cc(NC(=O)c2ccccc2)c(C(=O)O)cc1C(=O)O)c1ccccc1
InChIKey: UUDYZUDTQPLDDP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.38, ALogP 3.59, HBA 4, HBD 4, PSA 132.8, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: QRRARWFCZGWJJY-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: In vitro inhibitory activity against Ionotropic glutamate receptor AMPA 3 of HEK293 cells in FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.6, ALogP 4.44, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCc1[nH]c(N)nc2nc(C)c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: IKBNTIZRQVNJHZ-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was evaluated as inhibitor of human Dihydrofolate reductase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 453.5, ALogP 2.2, HBA 6, HBD 5, PSA 171.29, QED 0.31
Compound (SMILES): CCc1[nH]c(N)nc2ncc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: HAHWOBDKTAQBFE-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated as inhibitor of human thymidylate synthase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.47, ALogP 1.89, HBA 6, HBD 5, PSA 171.29, QED 0.32
Compound (SMILES): NC(N)=NCCCC(NC(=O)c1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
InChIKey: JPEXILGJQXELHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Dissociation constant was determined for Rev Response Element RNA IIB
Measurement: Kd = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 706.8, ALogP -2.21, HBA 12, HBD 11, PSA 300.04, QED 0.03
Compound (SMILES): CC(NC(C)(C)C)C(O)c1ccccc1
InChIKey: USKJECUROJSHQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 207.32, ALogP 2.5, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-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 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 5684.1 nM (pChEMBL 5.25)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at ionomycin-stimulated TRPV1 (unknown origin) channel desensitization in presence of capsaicin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): NC1CC(N)C(OC2OC(CNC(=O)c3ccc4ccc5cccc6ccc3c4c56)C(O)C(O)C2N)C(O)C1O
InChIKey: KGCPGAGFXSSPEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Dissociation constant was determined in presence of Rev Response Element RNA IIB
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 550.61, ALogP -0.75, HBA 10, HBD 8, PSA 206.54, QED 0.15
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 = 2996.8 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): NC1=CC(=O)C(=O)c2cccnc21
InChIKey: WIPMQCOMGHCENO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 5986 nM (pChEMBL 5.21999979019165)
Descriptors: MW 174.16, ALogP 0.15, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: ZCLCUGHPNSTPGZ-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.56, ALogP 4.34, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): CCCCCc1cc(O)cc(O)c1
InChIKey: IRMPFYJSHJGOPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.25, ALogP 2.83, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CCCN1CCc2cc(O)cc3c2C1Cc1ccccc1O3
InChIKey: KAVZPHXMOSLALD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.05, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cc(O)ccc1O3
InChIKey: JKQPZWDOWPWNQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.05, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NNc2ccccc2)cc1
InChIKey: FUKLJLAWEQBGGR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.28, ALogP 2.45, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 expressed in insect microsome after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): Oc1nc2ccccc2nc1Cc1ccccc1
InChIKey: XEVRCXXOIPCZGJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.27, ALogP 2.93, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: TZASTBIDWCFCGN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.69, ALogP 6.36, HBA 6, HBD 2, PSA 92.79, QED 0.21
Compound (SMILES): COc1ccc([P@](=O)(OCCF)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KFUADVZPCULIED-WRHNGFHOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 408.37, ALogP 2.43, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: UPGOYGICVAIMSE-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Receptor binding assay(Beta-2 adrenergic receptor) carried out with membranes prepared from human recombinant Sf9 cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
InChIKey: JZKXKHVOIUMWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1E receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1)NO
InChIKey: UVDDFTZLVFIQFL-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 163.18, ALogP 1.21, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: FCXJOLOVMMCCLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 395.47, ALogP 4.17, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: QESXIMMZZQIWKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.5, ALogP 4.61, HBA 6, HBD 0, PSA 64.8, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: LIGTZTZBNDYZHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 425.5, ALogP 4.18, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: OTRBXADIASNSBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 408.47, ALogP 4.6, HBA 5, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): O=C(O)C1NCCc2c(O)noc21
InChIKey: YRSIGIYXZNQZCI-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H[AMPA from rat recombinant GluA4o expressed in sS9 cells
Measurement: Ki = 13530 nM (pChEMBL 4.869999885559082)
Descriptors: MW 184.15, ALogP -0.35, HBA 5, HBD 3, PSA 95.59, QED 0.55
Compound (SMILES): Nc1ccc([As](=O)(O)O)cc1
InChIKey: XKNKHVGWJDPIRJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.06
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CCN1CCN(c3ccccc3OC)CC1)CC2
InChIKey: LHGSFGIUUOTCPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.55, ALogP 3.85, HBA 4, HBD 1, PSA 48.57, QED 0.81
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21
InChIKey: BWEAUXJVFDVRAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 378.45, ALogP 4.59, HBA 4, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ODWUYZAAMNLBKT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 340.77, ALogP 4.84, HBA 2, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): O=C(Nc1cc(NC(=O)c2ccccc2)c(C(=O)O)cc1C(=O)O)c1ccccc1
InChIKey: UUDYZUDTQPLDDP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.38, ALogP 3.59, HBA 4, HBD 4, PSA 132.8, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: QRRARWFCZGWJJY-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: In vitro inhibitory activity against Ionotropic glutamate receptor AMPA 4 of HEK293 cells in FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.6, ALogP 4.44, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCc1[nH]c(N)nc2nc(C)c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: IKBNTIZRQVNJHZ-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Compound was evaluated as inhibitor of Escherichia coli thymidylate synthase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 453.5, ALogP 2.2, HBA 6, HBD 5, PSA 171.29, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S1
Assay: Agonist activity at ionomycin-stimulated TRPV2 (unknown origin) channel desensitization in presence of lysophosphatidylcholine
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 = 1285.7 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: ZCLCUGHPNSTPGZ-FQEVSTJZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from guinea pig gastric glands
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 429.56, ALogP 4.34, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NNc2ccccc2)cc1
InChIKey: FUKLJLAWEQBGGR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.28, ALogP 2.45, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 expressed in insect microsome after 30 mins
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): Oc1nc2ccccc2nc1Cc1ccccc1
InChIKey: XEVRCXXOIPCZGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.27, ALogP 2.93, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: TZASTBIDWCFCGN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.69, ALogP 6.36, HBA 6, HBD 2, PSA 92.79, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
InChIKey: JZKXKHVOIUMWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1F receptor in CHO cells using [3H]-5-HT as the radioligand
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1)NO
InChIKey: UVDDFTZLVFIQFL-VOTSOKGWSA-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 163.18, ALogP 1.21, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: FCXJOLOVMMCCLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.47, ALogP 4.17, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: QESXIMMZZQIWKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 438.5, ALogP 4.61, HBA 6, HBD 0, PSA 64.8, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: LIGTZTZBNDYZHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 425.5, ALogP 4.18, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: OTRBXADIASNSBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine receptor D2
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 408.47, ALogP 4.6, HBA 5, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): O=C(O)C1NCCc2c(O)noc21
InChIKey: YRSIGIYXZNQZCI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H[SYM2081 from rat recombinant GluK1(Q)1b expressed in sS9 cells
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 184.15, ALogP -0.35, HBA 5, HBD 3, PSA 95.59, QED 0.55
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21
InChIKey: BWEAUXJVFDVRAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 378.45, ALogP 4.59, HBA 4, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ODWUYZAAMNLBKT-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: In vitro inhibitory activity against Ionotropic glutamate receptor AMPA 1 of HEK293 cells in FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.77, ALogP 4.84, HBA 2, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: QRRARWFCZGWJJY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: In vitro inhibitory activity against Ionotropic glutamate receptor ionotropic kainate 2 (GluR-6) of HEK293 cells in FLIPR assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.6, ALogP 4.44, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCc1[nH]c(N)nc2nc(C)c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: IKBNTIZRQVNJHZ-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated as inhibitor of human thymidylate synthase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.5, ALogP 2.2, HBA 6, HBD 5, PSA 171.29, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-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 = 11660 nM (pChEMBL 4.929999828338623)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to Electrophorus electricus AChE peripheral anionic site
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Agonist activity at ionomycin-stimulated TRPV3 (unknown origin) activation
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NNc2ccccc2)cc1
InChIKey: FUKLJLAWEQBGGR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.28, ALogP 2.45, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in insect microsome after 45 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): Oc1nc2ccccc2nc1Cc1ccccc1
InChIKey: XEVRCXXOIPCZGJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.27, ALogP 2.93, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: TZASTBIDWCFCGN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 586.69, ALogP 6.36, HBA 6, HBD 2, PSA 92.79, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
InChIKey: JZKXKHVOIUMWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 2A receptor in HEK 293 cells using [3H]ketanserin as the radioligand
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51