lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)Nc1ccc(C(F)(F)F)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: AADDKLKFCNPPIE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro inhibitory activity against Angiotensin II receptor type 2 in human adrenal membrane preparations.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 747.81, ALogP 7.59, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: YLFAFCSDNLBEIN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro inhibitory activity against Angiotensin II receptor type 2 in human adrenal membrane preparations.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 758.19, ALogP 7.37, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): O=c1c2ccccc2[nH]c2ccccc12
InChIKey: FZEYVTFCMJSGMP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WCJNWJPRBIKFOI-RKPARCAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain membrane
Measurement: Ki = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 794.91, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: TVHACRDUPFKWBO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 730.66, ALogP 6.56, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: QZYUFPDOTMWDCQ-UZHHEQFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain membrane
Measurement: Ki = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 780.88, ALogP -1.74, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: JOXXADDFFWZHEE-JMZWVCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 780.88, ALogP -1.44, HBA 10, HBD 9, PSA 292.45, QED 0.08
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)COCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: MKVBRDKUMBQNQV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro inhibitory activity against Angiotensin II receptor type 2 in human adrenal membrane preparations.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 716.23, ALogP 6.07, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): C[C@]1(/C=C\c2cncs2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: SAMBXFHUJGAXDI-UCLXNXGOSA-M
Target: Penicillin-binding protein 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53729
Assay: Compound was tested for inhibition of 604 Cephalosporin resistant mutants of Penicillin-binding protein 2 from Streptococcus pneumoniae
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: RCRCTBLIHCHWDZ-DOFZRALJSA-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 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: FLJHRLKNTNHFFK-OROVUUJTSA-M
Target: Penicillin-binding protein 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53729
Assay: Compound was tested for inhibition of 604 Cephalosporin resistant mutants of Penicillin-binding protein 2 from Streptococcus pneumoniae
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 322.34, ALogP 0.29, HBA 5, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-SZPZYZBQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Binding affinity to VMAT2 receptor
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1CCc2cccc(Cl)c2CC1
InChIKey: RSRUDTPYRBLHEO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 195.69, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-HSZRJFAPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 10 secs by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 473.58, ALogP 2.38, HBA 4, HBD 5, PSA 142.83, QED 0.17
Compound (SMILES): O=c1ccc2ccc(CNCCNc3ccccc3)cc2o1
InChIKey: RNNKCHJUBXFBQB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Compound was tested for the inhibition of [3H]thymidine uptake in CHO p-5 cells transfected with human Dopamine receptor D4.2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 294.35, ALogP 2.99, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIKey: OQQVFCKUDYMWGV-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.35, ALogP 3.84, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIKey: GNFLSCHXXGDGTG-GHTMCSQZSA-N
Target: Penicillin-binding protein 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53729
Assay: Compound was tested for inhibition of Penicillin-binding protein 2 from Streptococcus pneumoniae
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 337.38, ALogP -0.27, HBA 4, HBD 1, PSA 95.63, QED 0.46
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCN3)cc2)c1
InChIKey: FIFIFHHKQXWADB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 3.36, HBA 4, HBD 3, PSA 76.95, QED 0.63
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
InChIKey: MTCUAOILFDZKCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
InChIKey: JFJZZMVDLULRGK-URLMMPGGSA-O
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: KPGMHZQXQVDYNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ncccn2)CC1
InChIKey: QZWGOZASIAHHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Concentration required to produce half-maximal response against 5-hydroxytryptamine receptor in the presence of 10 nM compound in isolated human atrial myocytes
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.86, ALogP 1.7, HBA 8, HBD 1, PSA 93.81, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ANGDKQRQFHANRW-YENVRXEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Tested for inhibition of amplification of electrically induced twitch in mouse vas deferens (MVD)
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): NNC(=O)c1ccc(O)cc1
InChIKey: ZMZGIVVRBMFZSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 152.15, ALogP 0, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N)cc1
InChIKey: BRBKOPJOKNSWSG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.25, ALogP -0.56, HBA 4, HBD 4, PSA 122.06, QED 0.3
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
InChIKey: VACCAVUAMIDAGB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 1.23, HBA 6, HBD 2, PSA 97.97, QED 0.82
Compound (SMILES): CCCCC(=O)Nc1ccc(C(F)(F)F)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: AADDKLKFCNPPIE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in human adrenal membrane preparations. For this assay, only 0.02%BSA was present in the assay mixture.
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 747.81, ALogP 7.59, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: YLFAFCSDNLBEIN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in human adrenal membrane preparations. For this assay, only 0.02%BSA was present in the assay mixture.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 758.19, ALogP 7.37, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): O=c1c2ccccc2[nH]c2ccccc12
InChIKey: FZEYVTFCMJSGMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WCJNWJPRBIKFOI-RKPARCAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 794.91, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: TVHACRDUPFKWBO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 730.66, ALogP 6.56, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: QZYUFPDOTMWDCQ-UZHHEQFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 780.88, ALogP -1.74, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: JOXXADDFFWZHEE-JMZWVCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Tested for inhibition of amplification of electrically induced twitch in mouse vas deferens (MVD)
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 780.88, ALogP -1.44, HBA 10, HBD 9, PSA 292.45, QED 0.08
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)COCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: MKVBRDKUMBQNQV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in human adrenal membrane preparations. For this assay, only 0.02%BSA was present in the assay mixture.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 716.23, ALogP 6.07, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: RCRCTBLIHCHWDZ-DOFZRALJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-SZPZYZBQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]-dopamine uptake in rat striata isolated synaptic vesicles by liquid scintillation spectroscopy
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1CCc2cccc(Cl)c2CC1
InChIKey: RSRUDTPYRBLHEO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A adrenergic receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 195.69, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-HSZRJFAPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 5 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 473.58, ALogP 2.38, HBA 4, HBD 5, PSA 142.83, QED 0.17
Compound (SMILES): OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIKey: OQQVFCKUDYMWGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 3.84, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIKey: GNFLSCHXXGDGTG-GHTMCSQZSA-N
Target: Penicillin-binding protein 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53729
Assay: Compound was tested for inhibition of 503 Cephalosporin resistant mutants of Penicillin-binding protein 2 from Streptococcus pneumoniae
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.38, ALogP -0.27, HBA 4, HBD 1, PSA 95.63, QED 0.46
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCN3)cc2)c1
InChIKey: FIFIFHHKQXWADB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 3.36, HBA 4, HBD 3, PSA 76.95, QED 0.63
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
InChIKey: MTCUAOILFDZKCO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
InChIKey: JFJZZMVDLULRGK-URLMMPGGSA-O
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: KPGMHZQXQVDYNT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ncccn2)CC1
InChIKey: QZWGOZASIAHHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: ,Antagonism of stimulation of 5-hydroxytryptamine receptor on the L-type calcium current (I Ca) in isolated human atrial myocytes
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 391.86, ALogP 1.7, HBA 8, HBD 1, PSA 93.81, QED 0.59
Compound (SMILES): NNC(=O)c1ccc(O)cc1
InChIKey: ZMZGIVVRBMFZSG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 152.15, ALogP 0, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N)cc1
InChIKey: BRBKOPJOKNSWSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.25, ALogP -0.56, HBA 4, HBD 4, PSA 122.06, QED 0.3
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
InChIKey: VACCAVUAMIDAGB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 1.23, HBA 6, HBD 2, PSA 97.97, QED 0.82
Compound (SMILES): O=c1c2ccccc2[nH]c2ccccc12
InChIKey: FZEYVTFCMJSGMP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WCJNWJPRBIKFOI-RKPARCAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 794.91, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: QZYUFPDOTMWDCQ-UZHHEQFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 0.0803 nM (pChEMBL 10.100000381469727)
Descriptors: MW 780.88, ALogP -1.74, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: JOXXADDFFWZHEE-JMZWVCJUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibition of amplification of electrically induced twitch in guinea pig ileum (GPI)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 780.88, ALogP -1.44, HBA 10, HBD 9, PSA 292.45, QED 0.08
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: RCRCTBLIHCHWDZ-DOFZRALJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-SZPZYZBQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1CCc2cccc(Cl)c2CC1
InChIKey: RSRUDTPYRBLHEO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B adrenergic receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 195.69, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-HSZRJFAPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 10 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 473.58, ALogP 2.38, HBA 4, HBD 5, PSA 142.83, QED 0.17
Compound (SMILES): OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIKey: OQQVFCKUDYMWGV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.35, ALogP 3.84, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIKey: GNFLSCHXXGDGTG-GHTMCSQZSA-N
Target: Penicillin-binding protein 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53729
Assay: Compound was tested for inhibition of 604 Cephalosporin resistant mutants of Penicillin-binding protein 2 from Streptococcus pneumoniae
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.38, ALogP -0.27, HBA 4, HBD 1, PSA 95.63, QED 0.46
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
InChIKey: MTCUAOILFDZKCO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
InChIKey: JFJZZMVDLULRGK-URLMMPGGSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: KPGMHZQXQVDYNT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): NNC(=O)c1ccc(O)cc1
InChIKey: ZMZGIVVRBMFZSG-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Non-competitive inhibition of cathepsin H in goat liver using Leu-betaNA as substrate by colorimetric analysis
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 152.15, ALogP 0, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N)cc1
InChIKey: BRBKOPJOKNSWSG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.25, ALogP -0.56, HBA 4, HBD 4, PSA 122.06, QED 0.3
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
InChIKey: VACCAVUAMIDAGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 1.23, HBA 6, HBD 2, PSA 97.97, QED 0.82
Compound (SMILES): O=c1c2ccccc2[nH]c2ccccc12
InChIKey: FZEYVTFCMJSGMP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WCJNWJPRBIKFOI-RKPARCAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- ]DAMGO binding to opioid receptor mu from rat brain membrane
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 794.91, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine substrate by spectrophotometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: OQLKNTOKMBVBKV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: compound was tested for inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 354.45, ALogP 3.27, HBA 4, HBD 4, PSA 118.2, QED 0.28
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using [3H]- spiperone
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIKey: NHEHIODVWGKDFV-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): Nc1ccc2ccccc2c1
InChIKey: JBIJLHTVPXGSAM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant neuraminidase R292K mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 4371 nM (pChEMBL 5.360000133514404)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: CNEVAKTYBKERIS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 512.55, ALogP 0.53, HBA 12, HBD 3, PSA 177.9, QED 0.24
Compound (SMILES): NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIKey: CAKRAHQRJGUPIG-UHFFFAOYSA-M
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q920E5
Assay: Inhibition of farnesyl diphosphate synthase in Balb/C mouse osteoclast assessed as reduction in [3H]MVL incorporation into nonsaponifiable lipids preincubated for 2 hrs followed by [3H]MVL addition and measured after 4 hrs by SDS-gel electrophoresis method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: ZLHQEGFYBMZQGM-RKVLWQGQSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 506.51, ALogP 4.41, HBA 8, HBD 1, PSA 109.75, QED 0.32
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
InChIKey: ZUINPPQIQARTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.54, ALogP 2.2, HBA 4, HBD 4, PSA 79.18, QED 0.38
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Evaluated for the inhibition of thymidylate synthase in permeabilised L1210 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)CC1
InChIKey: OLWWIAFRNOFHTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 3.46, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: GZAMCYJCPQMIHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCOC(=O)c1cncn1[C@@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCOC(=O)c1cncn1C(C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: PZEAJTAVRYLBTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 271.4, ALogP 3.54, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Activity at human GABAA alpha-1-beta-2-gamma-2s receptor expressed in HEK293 cells assessed as effect on GABA-induced current at 3 uM by whole cell patch-clamp technique
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: LXWHNYYETIMYQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 606.82, ALogP 6.55, HBA 4, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2
InChIKey: MJKADKZSYQWGLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.34, ALogP 1.71, HBA 5, HBD 2, PSA 85.94, QED 0.85
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FYFNTNIHCKLXIV-VDDYOABDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 732.97, ALogP 5.85, HBA 5, HBD 5, PSA 136.63, QED 0.08
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: QTZTUCOZZMQUFY-MJFSBKNWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Concentration required for 50% inhibition against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Br)c1
InChIKey: RSUKNFVVHKLNHE-YVMONPNESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.07, ALogP 2, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: OVBPIULPVIDEAO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.4, ALogP 0.37, HBA 10, HBD 6, PSA 213.54, QED 0.27
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CCCC1)C1CCCCC1
InChIKey: RWNSISJNBAQNTF-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 210.32, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: OOAXIFSPTMWLFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cc1c(CNc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: NKRNRLZUZGBLHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.39, ALogP 3.26, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: JGJKINSQWJXDJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): CC(=O)C1C(c2cccc3ccccc23)CC2CCC1N2C
InChIKey: OTVSDBCOHIUIOF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 293.41, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76