lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RMJHMNZGTJDKCS-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): NCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: FDRCPKDOFXMKBN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 346.43, ALogP 3.73, HBA 4, HBD 1, PSA 65.09, QED 0.54
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): N#Cc1c(N)nc2c(c1N)Cc1cc(O)c(O)cc1O2
InChIKey: XIQLPJBFPQIUDK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 270.25, ALogP 1.23, HBA 7, HBD 4, PSA 138.41, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1
InChIKey: XCCSSVMRGIQMGF-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.97, ALogP 4.8, HBA 6, HBD 1, PSA 99.08, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2
InChIKey: MULXFGRQRGZGNO-ZRZAMGCNSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]apamin from SK2 (unknown origin) expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1685 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.61, ALogP 4.65, HBA 6, HBD 0, PSA 43.4, QED 0.58
Compound (SMILES): COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1
InChIKey: JPXMTWWFLBLUCD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 746.74, ALogP 6.24, HBA 12, HBD 0, PSA 173.92, QED 0.08
Compound (SMILES): O=c1ccc2nc3ccc(O)cc3oc-2c1
InChIKey: HSSLDCABUXLXKM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In Vitro Competitive Radioligand Binding Assay: To determine the Ki values, fixed brain tissues prepared from 15-month-old Tg2576 mice (N=5) will be incubated for 30 min with 1 uM methoxy-X34 in the presence of a serial dilution of test compounds (10-9-10-6 M, 6 concentrations/compound). Tissue sections (3 sections per reaction) will be then mounted and coverslipped. Photographs of methoxy-X34 binding images will be taken using a Nikon fluorescent microscope. The fluorescent intensity on cerebral amyloid deposits and neuritic plaques will be separately quantified using Image J software.
Measurement: Kd = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 213.19, ALogP 2, HBA 4, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): C/C(N)=N/CCCC[C@H](N)C(=O)Nc1nn[nH]n1
InChIKey: LGLHLXSNASPEAX-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.3, ALogP -0.99, HBA 6, HBD 4, PSA 147.96, QED 0.28
Compound (SMILES): CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIKey: FYXWDSGGZAMYFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1
InChIKey: XTKGXPFBKPYFDW-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of human TMPRSS2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.31, ALogP 1.84, HBA 4, HBD 4, PSA 125.5, QED 0.29
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIKey: IGNSBDLQAZHCTR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 547.56, ALogP 0.26, HBA 12, HBD 4, PSA 230.1, QED 0.17
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: BYLDDEKOPBHCIK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 521.6, ALogP 2.82, HBA 7, HBD 4, PSA 169.95, QED 0.25
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2)ccc2c1CCCC2
InChIKey: LRZQLQBTNUIRPV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 457.6, ALogP 3.96, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RMJHMNZGTJDKCS-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2
InChIKey: MULXFGRQRGZGNO-ZRZAMGCNSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]apamin from SK3 (unknown origin) expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1791 nM (pChEMBL 5.75)
Descriptors: MW 454.61, ALogP 4.65, HBA 6, HBD 0, PSA 43.4, QED 0.58
Compound (SMILES): COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1
InChIKey: JPXMTWWFLBLUCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 746.74, ALogP 6.24, HBA 12, HBD 0, PSA 173.92, QED 0.08
Compound (SMILES): O=c1ccc2nc3ccc(O)cc3oc-2c1
InChIKey: HSSLDCABUXLXKM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition Assay: Six test compound concentrations (0.1, 0.25, 1, 2.5, 10, 25 μM in DMSO; final DMSO concentration=0.3%) are incubated with human liver microsomes (0.25 mg/mL) and NADPH (1 mM) in the presence of the probe substrate ethoxyresorufin (0.5 μM) for 5 min at 37° C. The selective CYP1A inhibitor, alpha-naphthoflavone, is screened alongside the test compounds as a positive control.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 213.19, ALogP 2, HBA 4, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): C/C(N)=N/CCCC[C@H](N)C(=O)Nc1nn[nH]n1
InChIKey: LGLHLXSNASPEAX-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.3, ALogP -0.99, HBA 6, HBD 4, PSA 147.96, QED 0.28
Compound (SMILES): CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIKey: FYXWDSGGZAMYFZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIKey: IGNSBDLQAZHCTR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.56, ALogP 0.26, HBA 12, HBD 4, PSA 230.1, QED 0.17
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: BYLDDEKOPBHCIK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.6, ALogP 2.82, HBA 7, HBD 4, PSA 169.95, QED 0.25
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2)ccc2c1CCCC2
InChIKey: LRZQLQBTNUIRPV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.6, ALogP 3.96, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RMJHMNZGTJDKCS-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): C/C(N)=N/CCCC[C@H](N)C(=O)Nc1nn[nH]n1
InChIKey: LGLHLXSNASPEAX-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.3, ALogP -0.99, HBA 6, HBD 4, PSA 147.96, QED 0.28
Compound (SMILES): CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIKey: FYXWDSGGZAMYFZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RMJHMNZGTJDKCS-UHFFFAOYSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIKey: FYXWDSGGZAMYFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RMJHMNZGTJDKCS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant uPA (unknown origin) using Biophen CS-61(44) as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIKey: FYXWDSGGZAMYFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RMJHMNZGTJDKCS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using Biophen CS-21(66) as substrate
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RMJHMNZGTJDKCS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Biophen CS-11(32) as substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: QMRFKZWWZBZQKJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 463.41, ALogP 4.15, HBA 6, HBD 2, PSA 66.41, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RMJHMNZGTJDKCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by 5-5'-Dithiobis(2 nitrobenzoic acid)-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
InChIKey: JKYKXTRKURYNGW-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.28, ALogP 1.12, HBA 6, HBD 3, PSA 128.97, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1031
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ILXFKEOLRYLPJG-IDTAVKCVSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 transfected in HEK293 cells using p-Nph-5'-TMP as substrate preincubated for 3 mins followed by substrate addition measured after 15 mins by Cornish-Bowden plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 719.11, ALogP 1.19, HBA 13, HBD 6, PSA 247.12, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 331.23, ALogP -0.83, HBA 9, HBD 4, PSA 165.84, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: CKDSSRXGNPFPPZ-UHFFFAOYSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 451.46, ALogP 2.99, HBA 7, HBD 4, PSA 155.66, QED 0.27
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3cc4ccccc4s3)[C@H](C)[C@H]12
InChIKey: MARAOMYICBQCLN-HFOBELJZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 375.47, ALogP 3.15, HBA 5, HBD 2, PSA 77.84, QED 0.8
Compound (SMILES): CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
InChIKey: TZRHLKRLEZJVIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf9 insect cells using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.43, ALogP 3.53, HBA 5, HBD 1, PSA 89.27, QED 0.74
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CN)[C@H](C)[C@H]12
InChIKey: HTXPDRHSGPNWKA-VRGHXPGPSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 342.42, ALogP -0.01, HBA 6, HBD 3, PSA 113.09, QED 0.6
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1O
InChIKey: KTWCUGUUDHJVIH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 213.19, ALogP 1.82, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): O=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)=Nc2ccccc21
InChIKey: BYYOTMYLPPUWCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.33, ALogP 2.44, HBA 5, HBD 3, PSA 119.82, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.21, ALogP -2.15, HBA 9, HBD 5, PSA 180.02, QED 0.38
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-WWMDGMSNSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y2 receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2F)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2F)c1
InChIKey: UDVIAMRWOLIUAE-UHFFFAOYSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35625
Assay: Binding affinity to FLAG-tagged human TIMP3 expressed in HEK293 cells assessed as dissociation constant
Measurement: Kd = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1305.23
Compound (SMILES): O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc2C=C4)C=C3)cc1
InChIKey: YAVMDSYMZGJNES-LWQDQPMZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 935.01, ALogP 8.31, HBA 10, HBD 6, PSA 274.84, QED 0.08
Compound (SMILES): O=S(=O)(O)F
InChIKey: UQSQSQZYBQSBJZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 100.07, ALogP -0.24, HBA 2, HBD 1, PSA 54.37, QED 0.34
Compound (SMILES): O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: HJPAXYLYYQIFCK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): S=C(S)S
InChIKey: HIZCIEIDIFGZSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 110.23, ALogP 1.13, HBA 1, HBD 2, PSA 0, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIKey: IAGKSXPAAZNNHV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 320.39, ALogP 3.35, HBA 2, HBD 2, PSA 56.33, QED 0.77
Compound (SMILES): Oc1ccc(C2(c3ccc(O)cc3)CCCC2)cc1
InChIKey: OVVCSFQRAXVPGT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 254.33, ALogP 3.96, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: ZCQMYMXRGJWSHH-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PLCbeta2 activation incubated for 16 hrs
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: HEAUOKZIVMZVQL-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at wild type HA-tagged human GnRH1 receptor expressed in HEK293T cells assessed as inhibition of GnRH peptide-stimulated IP1 accumulation by measuring GnRH peptide EC50 at 100 uM pretreated for 1 hr followed by stimulation with GnRH peptide for 1 hr (Rvb = 2.5 nM)
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): O=S(=O)(O)OOS(=O)(=O)O
InChIKey: JRKICGRDRMAZLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 194.14, ALogP -1.46, HBA 6, HBD 2, PSA 127.2, QED 0.32
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1031
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ILXFKEOLRYLPJG-IDTAVKCVSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Competitive inhibition of human CD39 using ATP as substrate preincubated for 3 mins followed by substrate addition and measured after 15 mins by Dixon and Cornish-Bowden plot analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 719.11, ALogP 1.19, HBA 13, HBD 6, PSA 247.12, QED 0.14
Compound (SMILES): CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
InChIKey: TZRHLKRLEZJVIJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused Nurr1 (unknown origin)
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 370.43, ALogP 3.53, HBA 5, HBD 1, PSA 89.27, QED 0.74
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CN)[C@H](C)[C@H]12
InChIKey: HTXPDRHSGPNWKA-VRGHXPGPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 342.42, ALogP -0.01, HBA 6, HBD 3, PSA 113.09, QED 0.6
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1O
InChIKey: KTWCUGUUDHJVIH-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 213.19, ALogP 1.82, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): O=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)=Nc2ccccc21
InChIKey: BYYOTMYLPPUWCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.33, ALogP 2.44, HBA 5, HBD 3, PSA 119.82, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.21, ALogP -2.15, HBA 9, HBD 5, PSA 180.02, QED 0.38
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-WWMDGMSNSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y4 receptor
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): O=S(=O)(O)F
InChIKey: UQSQSQZYBQSBJZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 100.07, ALogP -0.24, HBA 2, HBD 1, PSA 54.37, QED 0.34
Compound (SMILES): O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: HJPAXYLYYQIFCK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): S=C(S)S
InChIKey: HIZCIEIDIFGZSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 110.23, ALogP 1.13, HBA 1, HBD 2, PSA 0, QED 0.35
Compound (SMILES): Oc1ccc(C2(c3ccc(O)cc3)CCCC2)cc1
InChIKey: OVVCSFQRAXVPGT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 254.33, ALogP 3.96, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: ZCQMYMXRGJWSHH-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1031
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ILXFKEOLRYLPJG-IDTAVKCVSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75355
Assay: Competitive inhibition of human NTPDase3 using ATP as substrate preincubated for 3 mins followed by substrate addition and measured after 15 mins by Dixon and Cornish-Bowden plot analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 719.11, ALogP 1.19, HBA 13, HBD 6, PSA 247.12, QED 0.14
Compound (SMILES): O=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)=Nc2ccccc21
InChIKey: BYYOTMYLPPUWCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.33, ALogP 2.44, HBA 5, HBD 3, PSA 119.82, QED 0.62
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-WWMDGMSNSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y6 receptor
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): O=S(=O)(O)F
InChIKey: UQSQSQZYBQSBJZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 100.07, ALogP -0.24, HBA 2, HBD 1, PSA 54.37, QED 0.34
Compound (SMILES): O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: HJPAXYLYYQIFCK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: ZCQMYMXRGJWSHH-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PLCbeta3 activation incubated for 16 hrs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 1031
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ILXFKEOLRYLPJG-IDTAVKCVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to recombinant human CD73 expressed in Sf9 cells preincubated for 25 mins and measured after 30 mins by liquid scintillation method
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 719.11, ALogP 1.19, HBA 13, HBD 6, PSA 247.12, QED 0.14
Compound (SMILES): O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: HJPAXYLYYQIFCK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: ZCQMYMXRGJWSHH-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PI3Kgamma activation incubated for 16 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 1031
Compound (SMILES): O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: HJPAXYLYYQIFCK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Antagonist activity at mouse EP2 receptor
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1031
Compound (SMILES): O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: HJPAXYLYYQIFCK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx
Measurement: Kd = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1031
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-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 1031
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 8260.4 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1031
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: JMONOAYAUIIKMS-UHFFFAOYSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35625
Assay: Binding affinity to FLAG-tagged human TIMP3 expressed in HEK293 cells assessed as dissociation constant
Measurement: Kd = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1031
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIKey: VDNLFJGJEQUWRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 5598 nM (pChEMBL 5.25)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1
InChIKey: CQUWKHKELQQYRI-KGENOOAVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 5.39, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1
InChIKey: CQUWKHKELQQYRI-KGENOOAVSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of [125I]Galanin from human recombinant GAL2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 5.39, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1
InChIKey: CQUWKHKELQQYRI-KGENOOAVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]endothelin-1 from human recombinant ETA receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 5.39, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15