lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: GRJNABPGYLAGPR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.22, ALogP 4.63, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCC(c2ccccc2)=N1
InChIKey: KQRKOTJZLVLZJI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC
InChIKey: JSMDVVKGKQQXSH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human cloned Alpha-1A adrenergic receptor in chinese hamster ovary cells by [3H]-prazosin displacement.
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)cc3)nc21
InChIKey: GKIQGOMXKXQVSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of K103N was determined which is in turn resistant to pyridinones
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(O)cc3)nc21
InChIKey: AYCCBDPQSLELEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of K103N was determined which is in turn resistant to pyridinones
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 346.39, ALogP 3.6, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: YPSXMLHFZYLLMR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity was measured against plasmin.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 446.48, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)c(OC)c1
InChIKey: WIVAGKMXNMVMFC-PKNBQFBNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C1CCN(C)CC1
InChIKey: JHXVZNYMJMMPEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-Ketanserin from rat cortical membrane 5-HT2A receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 336.45, ALogP 5.33, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): C[N+]12CCC(CC1)C(C1Cc3ccccc3O1)C2
InChIKey: NVLQLYXINYEGFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 244.36, ALogP 2.48, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): C/C(=C\COP(=O)(O)OP(=O)(O)O)CO
InChIKey: MDSIZRKJVDMQOQ-GORDUTHDSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs by ELISA
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 262.09, ALogP 0.15, HBA 5, HBD 4, PSA 133.52, QED 0.39
Compound (SMILES): CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1
InChIKey: VOFUROIFQGPCGE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 318.38, ALogP 4.29, HBA 4, HBD 0, PSA 46.34, QED 0.42
Compound (SMILES): O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  3708 nM (pChEMBL 5.431000232696533)
Descriptors: MW 192.12, ALogP -1.25, HBA 4, HBD 4, PSA 132.13, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIKey: DACUJXBUANTBKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.35, ALogP 1, HBA 6, HBD 4, PSA 158.07, QED 0.59
Compound (SMILES): Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
InChIKey: MLPWLRUWQJVULT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 233.2, ALogP -0.08, HBA 5, HBD 4, PSA 137.92, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMSLNRUNVUAOJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.24-0.64
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: PKVBGKUACUZPER-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCCC2
InChIKey: RMBDGDFCQUTEBF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAOB
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 306.36, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: RKRQAWUHVNRFPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DWZXGZAHYQTPLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.13-0.27
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 439.26, ALogP 5.49, HBA 6, HBD 2, PSA 97.35, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: YCBRJFDQRREGOZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 receptor; range 1.1-3.8
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.84, ALogP 4.84, HBA 7, HBD 2, PSA 106.58, QED 0.42
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: KVCSJPATKXABRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was determined against 5-hydroxytryptamine 2A receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 369.51, ALogP 3.67, HBA 4, HBD 1, PSA 46.5, QED 0.85
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: FVLGQHJQXSNNFU-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 541.68, ALogP 3.36, HBA 5, HBD 3, PSA 119.59, QED 0.23
Compound (SMILES): CC(C)(C)n1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: BKGNWAOTMICOMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 450.89, ALogP 4.79, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C(C)(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: KFCJVCKIWKNMNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 receptor; range 5.1-8.9
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 446.47, ALogP 4.14, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1cccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)c1
InChIKey: VLVOHDGUYOEEQC-UDWIEESQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: OAFCUWPULJWWTF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 583.64, ALogP 3.49, HBA 6, HBD 3, PSA 134.07, QED 0.31
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: YCUQRVLXIFFFNB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prostate tissue of human
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 583.64, ALogP 3.49, HBA 6, HBD 3, PSA 134.07, QED 0.31
Compound (SMILES): O=c1ccc2ccc(OCc3ccccc3)cc2o1
InChIKey: QDLFCBKKECTJSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1ccnc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: IJAUTLCFHWJTKE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity of compound towards human Alpha-1B adrenergic receptor expressed in rat fibroblast membranes
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 267.33, ALogP 2.44, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PAPWWRYYLPOWNO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was determined for the alpha-1B adrenergic receptor
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 575.67, ALogP 3.03, HBA 8, HBD 3, PSA 156.9, QED 0.17
Compound (SMILES): N[C@@H](C(=O)O)[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: ZHXBCPSYEAQEHB-PSASIEDQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.67, ALogP 1.31, HBA 3, HBD 3, PSA 100.62, QED 0.74
Compound (SMILES): CC(C)n1cnc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21
InChIKey: OGXMGJGFLBSEJW-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.86, ALogP 3.09, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3n[nH]cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FQZFDCXROFCGHP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in CHO cells expressing human A3 adenosine receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 390.36, ALogP 2.91, HBA 8, HBD 3, PSA 135.26, QED 0.43
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3cccc4ccccc34)cc2c2nc(-c3ccco3)nn12
InChIKey: GQCGUWPDYGWRML-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 548.99, ALogP 6.43, HBA 8, HBD 2, PSA 115.17, QED 0.25
Compound (SMILES): O=C1NC(=O)c2cc(OCc3ccccc3)ccc21
InChIKey: WPHMZNGQBMYTKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 253.26, ALogP 2.15, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4cccc5ccccc45)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VQYJAIHIXOQQPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 14-19
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.58, ALogP 5.78, HBA 9, HBD 2, PSA 124.4, QED 0.26
Compound (SMILES): CC(C)(C)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: RWMLPEOKXLBPHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 297.32, ALogP 2.07, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: OIVZKXGLPGFSTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 receptor; range 3.0-6.9
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: NCEQLLNVRRTCKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards retinoic acid receptor gamma was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)NCCO
InChIKey: GATFOXMZJHQECQ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF (experiment 2)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCC(C)N2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: PFFBXNUVJKJZBG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 597.66, ALogP 3.88, HBA 6, HBD 3, PSA 134.07, QED 0.38
Compound (SMILES): COc1cc(CCC2CNc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: LSTAJDZVPLRJIW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 7709.03 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.43, ALogP 1.88, HBA 8, HBD 3, PSA 117.54, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: WMUVQLDTRXROGS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 735.62, ALogP 7.56, HBA 8, HBD 2, PSA 115.17, QED 0.17
Compound (SMILES): N#Cc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: VXGPTRVARWWDQI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: DMMNMIJPRNMLBQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 570.6, ALogP 2.5, HBA 7, HBD 3, PSA 137.31, QED 0.33
Compound (SMILES): CC(C)=CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: PTQDCTWMECJFBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 0.65-1.06
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 309.33, ALogP 2.28, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)C1C2
InChIKey: WWQRFGGUJLZJAY-YBFXNURJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SFQLGHQUUPLEHJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.92, ALogP 5.08, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZVVJMBSLHODZLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 23-40
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.5, ALogP 4.43, HBA 9, HBD 2, PSA 124.4, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: UJELWGXJMXZTIC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 567.68, ALogP 5.56, HBA 7, HBD 0, PSA 71.44, QED 0.28
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: QMEPUSMYDLGAOV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against isolated human aorta using [3H]- prazosin.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 585.74, ALogP 7.44, HBA 5, HBD 0, PSA 45.14, QED 0.18
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
InChIKey: BHUZLJOUHMBZQY-YXQOSMAKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 1180.7 nM (pChEMBL 5.929999828338623)
Descriptors: MW 721.88, ALogP 8.62, HBA 9, HBD 4, PSA 143.15, QED 0.03
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-KUAXMQRVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cn[nH]c3)nc21
InChIKey: RIPOGUPNVLZOCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of P236L was determined which is in turn resistant to BHAP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1
InChIKey: PRDFBSVERLRRMY-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 452.56, ALogP 4.92, HBA 5, HBD 2, PSA 73.07, QED 0.4
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cn[nH]c3)ccc21
InChIKey: YSHVGBBWHQFDTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of P236L was determined which is in turn resistant to BHAP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.37, ALogP 2.76, HBA 5, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
InChIKey: HGFOOLONGOBCMP-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 439.52, ALogP 2.73, HBA 6, HBD 2, PSA 107.89, QED 0.62
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)nc3)nc21
InChIKey: JEORFMMREVWKES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of P236L was determined which is in turn resistant to BHAP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.39, ALogP 2.87, HBA 6, HBD 1, PSA 88.24, QED 0.77
Compound (SMILES): CN(C)C1C2CCC(CC2O)C1c1ccccc1
InChIKey: WSESHWZVUAAHCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 2.49, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN(C)C1C2CCC(CC2=O)C1c1ccccc1
InChIKey: ZZMFVOLMDOEQOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 243.35, ALogP 2.7, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCC1C(N(C)C)C2c1ccccc1
InChIKey: XFWUBTOVNIICAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 287.4, ALogP 3.06, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: KSPYMJJKQMWWNB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of cGMP hydrolysis by PDE 5A
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 275.31, ALogP 0.29, HBA 6, HBD 2, PSA 98.7, QED 0.84
Compound (SMILES): Nc1nccs1
InChIKey: RAIPHJJURHTUIC-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 100.15, ALogP 0.73, HBA 3, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CN(C)C1C2CCC(CC2OC(=O)c2ccccc2)C1c1ccccc1
InChIKey: RNZUABSIOANGLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.47, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: PUHRPYOPXGWCTE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human Cytochrome P450 19A1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.42, ALogP 2.37, HBA 6, HBD 1, PSA 75.29, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3[N+](=O)[O-])CC1)C2
InChIKey: MJYITRIIINQALM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: KGTJBKFUKPESIM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: GRJNABPGYLAGPR-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 333.22, ALogP 4.63, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCC(c2ccccc2)=N1
InChIKey: KQRKOTJZLVLZJI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC
InChIKey: JSMDVVKGKQQXSH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity at human cloned Alpha-1B adrenergic receptor in chinese hamster ovary cells by [3H]prazosin displacement.
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)cc3)nc21
InChIKey: GKIQGOMXKXQVSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of P236L was determined which is in turn resistant to BHAP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(O)cc3)nc21
InChIKey: AYCCBDPQSLELEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of P236L was determined which is in turn resistant to BHAP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 346.39, ALogP 3.6, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: YPSXMLHFZYLLMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity was measured against Coagulation factor X
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 446.48, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)c(OC)c1
InChIKey: WIVAGKMXNMVMFC-PKNBQFBNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C1CCN(C)CC1
InChIKey: JHXVZNYMJMMPEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat whole brain alpha1 adrenergic receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.45, ALogP 5.33, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): C[N+]12CCC(CC1)C(C1Cc3ccccc3O1)C2
InChIKey: NVLQLYXINYEGFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 244.36, ALogP 2.48, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): C/C(=C\COP(=O)(O)OP(=O)(O)O)CO
InChIKey: MDSIZRKJVDMQOQ-GORDUTHDSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 full interaction domain (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 262.09, ALogP 0.15, HBA 5, HBD 4, PSA 133.52, QED 0.39
Compound (SMILES): O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39869 nM (pChEMBL 4.39900016784668)
Descriptors: MW 192.12, ALogP -1.25, HBA 4, HBD 4, PSA 132.13, QED 0.43
Compound (SMILES): Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
InChIKey: MLPWLRUWQJVULT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.2, ALogP -0.08, HBA 5, HBD 4, PSA 137.92, QED 0.32
Compound (SMILES): Clc1cccc2cc3n(c12)CCNC3
InChIKey: AWEHDQNNOZXHOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 206.68, ALogP 2.4, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): COc1cc(CN(C)C(=O)CC(c2ccccc2)c2ccccc2)cc(OC)c1
InChIKey: DNJBADOCDWIFNI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.5, ALogP 4.88, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-CYBMUJFWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VAUOHNLMRQQSAZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 451.41, ALogP 6.56, HBA 1, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): CN(C(=O)CC(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NJOQPAMAVXHDLC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.41, ALogP 6.91, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1
InChIKey: RFMDABBQJCWFGN-IHLOFXLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 570.76, ALogP 5.14, HBA 4, HBD 4, PSA 89.07, QED 0.17
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccoc2)C1
InChIKey: VZQTUQHHRRWIAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 327.42, ALogP 3.94, HBA 4, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): O=C(CSSCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: CYNYZGWJRWHWPG-CTHHFRLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibitory activity against Opioid receptor mu 1 binding to bovine striatal membrane
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 827.04, ALogP 3.69, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): COc1cc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc(OC)c1
InChIKey: SZSNPMYOMSLAPU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccccc1F)Nc1ccccc1
InChIKey: CTKJZPVXNIQELN-SXOMAYOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 531.7, ALogP 5.32, HBA 3, HBD 3, PSA 59.97, QED 0.22
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccc(F)cc1)Nc1ccccc1
InChIKey: BUPYUYBVAZOJLA-IZLXSDGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 531.7, ALogP 5.32, HBA 3, HBD 3, PSA 59.97, QED 0.22
Compound (SMILES): N#Cc1ccc2c(c1)CNC(CF)C2
InChIKey: UYOIEPOOLGXPIW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 190.22, ALogP 1.54, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sc(Cl)cc3CN[C@H]1CC2
InChIKey: IFZPBOWTIKDDCU-HZMBPMFUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 307.8, ALogP 3.36, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): ClCC1Cc2ccccc2CN1
InChIKey: ZNZYOSBKYHUQNJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 181.67, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/CC1CCCO1
InChIKey: JASMTTLIMCQUTI-ZENAZSQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.58, ALogP 2.98, HBA 3, HBD 3, PSA 65.96, QED 0.41
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1cccc(F)c1)Nc1ccccc1
InChIKey: WXQHHWNBEINPKT-IZLXSDGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 531.7, ALogP 5.32, HBA 3, HBD 3, PSA 59.97, QED 0.22
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1C1CCC2C1
InChIKey: TXHKKANZSDSWIS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.44, ALogP 3.64, HBA 4, HBD 1, PSA 51.38, QED 0.91
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccsc2)C1
InChIKey: LUQBYFOXFQWXND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 343.49, ALogP 4.4, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: AURFZBICLPNKBZ-LOPWJTSLSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Binding Assay: [35S]TBPS binding assay.
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIKey: PPQNQXQZIWHJRB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.36, ALogP 5.55, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): O=C(O)/C(O)=C(\O)C(=O)O
InChIKey: BZCOSCNPHJNQBP-OWOJBTEDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 148.07, ALogP -0.52, HBA 4, HBD 4, PSA 115.06, QED 0.31
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3c2CCCC3)n1
InChIKey: ZMWHHNZCXGTSLB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.47, ALogP 3.68, HBA 4, HBD 1, PSA 51.38, QED 0.9
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCCC2
InChIKey: UWOZQXPAWBDKCL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.46, ALogP 3.54, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of His-tagged N-terminal FTO (unknown origin)
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC1CCC(NC(C2CC2)C2CC2)=N1
InChIKey: GCFYIKRFABSZFT-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin cell membranes
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 192.31, ALogP 2.35, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CC1CC(NC(C2CC2)C2CC2)=NC1C
InChIKey: MMBBLZBWERBHTI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin cell membranes
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 206.33, ALogP 2.59, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC1CCN=C1NC(C1CC1)C1CC1
InChIKey: LXQFCVYBNOCLNK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin cell membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 192.31, ALogP 2.2, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIKey: FCURVSKSHXIQJK-CLJLJLNGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.67, ALogP 4.39, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)cc1
InChIKey: AQVQUAZYWVZNBT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for inhibitory activity against human platelet microsomal TXA2 synthase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.5, ALogP 3.87, HBA 7, HBD 0, PSA 71.81, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCC(=O)NC(C=O)CCCN=C(N)N
InChIKey: OYGNULJRJYSSCU-KZUDCZAMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.59, ALogP -1.82, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): Cc1nc(Cc2nc(-c3ccccc3)cs2)c[nH]1
InChIKey: FKFBYJVHZIMCID-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccc(OC)cc2)C1
InChIKey: GMKQIBRZRXDXMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 367.49, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.65