lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CCCOc1nc(N(C)C)nc2cc(OC)c(OC)cc12
InChIKey: VBGADQYWLREBNM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 363.41, ALogP 2.44, HBA 8, HBD 0, PSA 83.01, QED 0.5
Compound (SMILES): CCOC(=O)CCCN1CNc2cc(N)ccc2C1=O
InChIKey: GJPUXWQWAPFGSZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.32, ALogP 1.44, HBA 5, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4cncs4)c3)c2cc1OCC
InChIKey: NEVHAZBPBSUENX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.48, ALogP 5.29, HBA 7, HBD 1, PSA 69.16, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCCNOC(=O)CC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: XNYQOXPPXJABTN-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 620.85, ALogP 6.53, HBA 8, HBD 1, PSA 107.28, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCNOC(=O)CC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: IJCKDXJLQJGOKL-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 592.8, ALogP 5.75, HBA 8, HBD 1, PSA 107.28, QED 0.1
Compound (SMILES): CCOC(=O)CCCn1ccc2cc(OC)c(OC)cc2c1=O
InChIKey: PSUTYURXLHSYNC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.36, ALogP 2.36, HBA 6, HBD 0, PSA 66.76, QED 0.73
Compound (SMILES): CCOC(=O)CCn1ccc2cc(OC)c(OC)cc2c1=O
InChIKey: IXROVASOQODYJC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.33, ALogP 1.97, HBA 6, HBD 0, PSA 66.76, QED 0.76
Compound (SMILES): CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
InChIKey: CAJIGINSTLKQMM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.39, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.56
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccc(Cl)cc2)s1
InChIKey: UTRXWAYKTZBXNE-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 329.61 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502, ALogP 4.8, HBA 7, HBD 1, PSA 101.71, QED 0.36
Compound (SMILES): Fc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: APKCWCBYTWWSHR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCOC(=O)CCCn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: TWXZTFBRKPUIEE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.29, ALogP 1.65, HBA 7, HBD 0, PSA 104.33, QED 0.46
Compound (SMILES): CCOC(=O)CCCn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIKey: VWANNWXLSHYPQE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.29, ALogP 1.65, HBA 7, HBD 0, PSA 104.33, QED 0.46
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(OC)c(OC)c(Cl)c2c1=O
InChIKey: TWUBVXOPIMIVJI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 354.79, ALogP 2.41, HBA 7, HBD 0, PSA 79.65, QED 0.71
Compound (SMILES): O=C(O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: NWKKSXLNAFXOIV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.37, ALogP 2.38, HBA 3, HBD 2, PSA 52.57, QED 0.91
Compound (SMILES): CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
InChIKey: KCLANYCVBBTKTO-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.39, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.56
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: MQTHEUYEXAYKKI-JDCPXUKWSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): CCOc1cc2nc(CC)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIKey: JXZOGXXITGINEQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 434.57, ALogP 6.17, HBA 7, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): N#Cc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: FXHHMDYNRLYBIP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 317.4, ALogP 2.76, HBA 4, HBD 1, PSA 58.95, QED 0.81
Compound (SMILES): Fc1cccnc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: DIIMPNOBUZSQDU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 311.36, ALogP 2.42, HBA 4, HBD 1, PSA 48.05, QED 0.81
Compound (SMILES): O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1cccs1
InChIKey: VAIUHFYOMQHXGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 375.5, ALogP 4.2, HBA 4, HBD 2, PSA 53.49, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: SYHPJALZLLRHPL-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 591.85, ALogP 7.5, HBA 6, HBD 0, PSA 78.18, QED 0.09
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: RQVVYXPUTAFVJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.39, ALogP 3.95, HBA 5, HBD 0, PSA 73.58, QED 0.69
Compound (SMILES): Cc1cc(=O)c(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: HZGQZVYIWCXRTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 3.07, HBA 4, HBD 1, PSA 90.37, QED 0.78
Compound (SMILES): Cc1ccccc1CN1CCC(CCN(C)C(=O)c2ccccc2)CC1
InChIKey: RJMBCDWSUTXONC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 769.13 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.51, ALogP 4.37, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCOc1cc2nc(C)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIKey: INMBKJSYCMSQID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.54, ALogP 5.91, HBA 7, HBD 1, PSA 69.16, QED 0.4
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccc(Oc3ccccc3)c2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: WEVNTHMLXUOYGL-LYBHJNIJSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for the inhibition of [125I]AII specific binding to rat mesenteric arteries
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.03, ALogP 7.43, HBA 4, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIKey: TYMABNNERDVXID-DLYFRVTGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 84000.1 nM (pChEMBL 4.079999923706055)
Descriptors: MW 339.42, ALogP 0.7, HBA 5, HBD 3, PSA 104.93, QED 0.4
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4nccs4)c3)c2cc1OCC
InChIKey: AVBDTONYELTCBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.48, ALogP 5.29, HBA 7, HBD 1, PSA 69.16, QED 0.46
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(OC)c(OC)c(NC(C)=O)c2c1=O
InChIKey: UZAROBVJCJVDHX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 1.72, HBA 8, HBD 1, PSA 108.75, QED 0.7
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(N)n4)c3)c2cc1OCC
InChIKey: GOHZFDZYDZGWHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 407.5, ALogP 4.88, HBA 8, HBD 2, PSA 95.18, QED 0.45
Compound (SMILES): CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
InChIKey: FTLDJPRFCGDUFH-UHFFFAOYSA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.65, ALogP 3.24, HBA 4, HBD 1, PSA 64.09, QED 0.52
Compound (SMILES): Cc1ccc(CN2CCC(CCN(C)C(=O)c3ccccc3)CC2)cc1
InChIKey: IMZLIYPBEGLOIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 41020.41 nM (pChEMBL 4.389999866485596)
Descriptors: MW 350.51, ALogP 4.37, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1cccc(CN2CCC(CCN(C)C(=O)c3ccccc3)CC2)c1
InChIKey: CVRPWRGIDXBEBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 144.88 nM (pChEMBL 6.840000152587891)
Descriptors: MW 350.51, ALogP 4.37, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): [N-]=[N+]=Nc1ccc(-n2ccnc2)cc1
InChIKey: BVVNOTCYUKCLDL-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity for cytochrome P450 14DM
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.19, ALogP 2.81, HBA 3, HBD 0, PSA 66.58, QED 0.4
Compound (SMILES): COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1ncc[nH]1
InChIKey: UWPKDZSNCCHXJT-KMEZTADASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 591.65, ALogP 0.65, HBA 10, HBD 5, PSA 204.41, QED 0.26
Compound (SMILES): CCCCOC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1ncc[nH]1
InChIKey: TZNXKIAIKROUOK-AHPZTNMXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 633.73, ALogP 1.82, HBA 10, HBD 5, PSA 204.41, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2cccnc2)C3)C(=O)O)c(C)c1
InChIKey: KCNHHQRQBVCSLO-RSDZZNSJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 668.73, ALogP 1.62, HBA 11, HBD 5, PSA 217.3, QED 0.19
Compound (SMILES): COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1nc2ccccc2[nH]1
InChIKey: OMXIQNJVPRHGNN-IFCAXNDLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 641.71, ALogP 1.8, HBA 10, HBD 5, PSA 204.41, QED 0.22
Compound (SMILES): Cc1cccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1
InChIKey: FLKJVYVXYMFZRE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.4, ALogP 2.59, HBA 4, HBD 1, PSA 48.05, QED 0.81
Compound (SMILES): c1cnc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: XJHRQPODSUYKOJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 294.36, ALogP 1.68, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
InChIKey: CWIDSVJPJSNWJJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 435.93, ALogP 4.96, HBA 3, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CCOC(=O)CCCCn1cnc2cc(OC)c(OC)cc2c1=O
InChIKey: DNOUCXLPAGPFAB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.37, ALogP 2.15, HBA 7, HBD 0, PSA 79.65, QED 0.54
Compound (SMILES): CCOC(=O)CCn1cnc2cc(OC)c(OC)cc2c1=O
InChIKey: PIYJNSMBXIGDBH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.32, ALogP 1.37, HBA 7, HBD 0, PSA 79.65, QED 0.75
Compound (SMILES): CCOC(=O)CCCn1c(Nc2ccc(Br)cc2)nc2cc(OC)c(OC)cc2c1=O
InChIKey: VKEVFJUIYHNHDH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.35, ALogP 4.26, HBA 8, HBD 1, PSA 91.68, QED 0.45
Compound (SMILES): CCOC(=O)CCCn1c(Nc2ccccc2)nc2cc(OC)c(OC)cc2c1=O
InChIKey: QOJUCGFIYRIVAM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.46, ALogP 3.5, HBA 8, HBD 1, PSA 91.68, QED 0.54
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1
InChIKey: DUDRAXFTMQLSMY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity tested on HEK293 cells co-transfected with human D4.4 receptor using [3H]spiperone as a radioligand in FLIPR assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 320.44, ALogP 3.5, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(OC)c(OC)c(N)c2c1=O
InChIKey: FMROUKPWTDHLDR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.36, ALogP 1.34, HBA 8, HBD 1, PSA 105.67, QED 0.6
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(OC)c(OC)c([N+](=O)[O-])c2c1=O
InChIKey: UPTXQTWHXTYVCX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.34, ALogP 1.67, HBA 9, HBD 0, PSA 122.79, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)OCCN(CC)CC)cc1
InChIKey: OWWVHQUOYSPNNE-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.35, ALogP 2.58, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): O=C(NCCC1CCNCC1)c1ccccc1
InChIKey: OJYDXVKHMWVVTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 26001.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 232.33, ALogP 1.81, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): [N-]=[N+]=Nc1ccc(Cn2ccnc2)cc1
InChIKey: XQGJDXBRTYSSCL-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity for cytochrome P450 14DM
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 199.22, ALogP 2.87, HBA 3, HBD 0, PSA 66.58, QED 0.43
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Cn2ccnc2)cc1
InChIKey: ASANKGQBNYJXNA-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity for cytochrome P450 14DM
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 227.23, ALogP 2.71, HBA 4, HBD 0, PSA 83.65, QED 0.35
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(O)Cn2ccnc2)cc1
InChIKey: WPGLJFMNMDEPDC-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity for cytochrome P450 14DM
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 229.24, ALogP 2.56, HBA 4, HBD 1, PSA 86.81, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccnc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: SNOXLWBVRXKZCJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 371.47, ALogP 1.68, HBA 6, HBD 1, PSA 82.19, QED 0.75
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GHCMJXXHXYFGPV-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 3.26, HBA 3, HBD 1, PSA 61.77, QED 0.77
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC
InChIKey: JDHKWXHVXJDOJD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat double mutant (Gln50Lys Gln55His) enzyme using malachite green assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.51, ALogP 4.39, HBA 8, HBD 2, PSA 112.25, QED 0.42
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4cscn4)c3)c2cc1OCC
InChIKey: HLIBFQDRDMBHNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.48, ALogP 5.29, HBA 7, HBD 1, PSA 69.16, QED 0.46
Compound (SMILES): O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1ccc(F)cc1
InChIKey: NYFFROCIRWCNSC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 387.46, ALogP 4.28, HBA 3, HBD 2, PSA 53.49, QED 0.69
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1ccccc1
InChIKey: KNMCGVSJVCPQIG-CAPFRKAQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.43, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CSc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: BZIHDTKDCIILSI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 338.48, ALogP 3.61, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2I)s1
InChIKey: NRFHFNFWNAWTFM-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 3.864 nM (pChEMBL 8.40999984741211)
Descriptors: MW 593.45, ALogP 4.75, HBA 7, HBD 1, PSA 101.71, QED 0.29
Compound (SMILES): CN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(Cl)cc1)C2
InChIKey: PEVLUPOSZDMKCG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 319.83, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
InChIKey: RTRAPBQOJODDGH-PTGBLXJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 367.49, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CNC(=O)CCCn1cc(Br)c2cc(OC)c(OC)cc2c1=O
InChIKey: SLKMMTRKAOQUMS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.24, ALogP 2.31, HBA 5, HBD 1, PSA 69.56, QED 0.83
Compound (SMILES): CCOC(=O)CCCn1cnc2ccc(Br)cc2c1=O
InChIKey: ZRRUHYJBYPVNKJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.19, ALogP 2.5, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(Cl)ccc2c1=O
InChIKey: FWTNKZNPBJIUCK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 294.74, ALogP 2.39, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): CCOC(=O)CCCn1cnc2ccc(Cl)cc2c1=O
InChIKey: YEOFXGMLJZPOGS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 294.74, ALogP 2.39, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
InChIKey: SQWPOLRABKPQAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 401.49, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CC=C4NC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: CUNINVBNANMBAN-XUVIWGRXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.64, ALogP 6.71, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: STLDHJMNWBEBGX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 336.44, ALogP 3.28, HBA 4, HBD 1, PSA 44.39, QED 0.78
Compound (SMILES): CCOC(=O)CCCn1c(N)nc2cc(OC)c(OC)cc2c1=O
InChIKey: ROMSRHWEYMHYDN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.36, ALogP 1.34, HBA 8, HBD 1, PSA 105.67, QED 0.76
Compound (SMILES): COc1cc2ccnc(NCCO)c2cc1OC
InChIKey: AQGBHIGQUZPMDU-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 248.28, ALogP 1.66, HBA 5, HBD 2, PSA 63.61, QED 0.84
Compound (SMILES): COc1cc2ccnc(Nc3ccc(Br)cc3)c2cc1OC
InChIKey: ZRGBWXRNEGWREH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 359.22, ALogP 4.76, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: CRFVEDCLMMPTKU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 321.85, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(OC(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1
InChIKey: IUPUVKOJONOTAC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 365.47, ALogP 4.18, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CCOC(=O)CCCn1cnc2cccc(Cl)c2c1=O
InChIKey: RWYKLAAOIPINHF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 294.74, ALogP 2.39, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(F)ccc2c1=O
InChIKey: ANCORYVGFATUPF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 278.28, ALogP 1.88, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): CCOC(=O)CCCn1cnc2ccc(F)cc2c1=O
InChIKey: XYFKNGBGWZXLDP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 278.28, ALogP 1.88, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C2=Nc3ccc(O)cc3Sc3ccccc32)CC1
InChIKey: VEGVCHRFYPFJFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 399.52, ALogP 2.56, HBA 7, HBD 2, PSA 68.53, QED 0.75
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: KKFMONHKMJPGFO-LHYPIPNCSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1204.83
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H]1CCC(=O)N1
InChIKey: CENKVAZJQJPIKF-DGFYNRNJSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1306.54
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: KNKCPWNOPJALKV-OOJNOFERSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1219.46
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: DEDAOZWWSJMTTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 3.31, HBA 4, HBD 1, PSA 71.95, QED 0.62
Compound (SMILES): O=C(O)c1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: XYVVYBGVGXNXRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.29, ALogP 3.05, HBA 4, HBD 1, PSA 80.15, QED 0.62
Compound (SMILES): Cc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(F)c1
InChIKey: JAIOAMPOGJIYQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.42, ALogP 4.26, HBA 5, HBD 0, PSA 73.58, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)C2CCNCC2)cc1
InChIKey: CKNSULFOVOHSDA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding assay.
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.51, ALogP 4.3, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(=O)c(Oc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: XRHLSOYDPVRXAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.4, ALogP 3.81, HBA 5, HBD 0, PSA 73.58, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N(C)CCNC)cc1
InChIKey: AWOVUCXRNCPPEA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 353.51, ALogP 3.41, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): COc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(Cl)c1
InChIKey: KQVXEUPXZOZBRD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 420.87, ALogP 4.47, HBA 6, HBD 0, PSA 82.81, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCCCC2)cc1
InChIKey: YUVBUYRBSQWACN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6800 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): Cc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(Cl)c1
InChIKey: DUSGGEPBMGVOMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 404.87, ALogP 4.77, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): CN1C2CCC1C(C(N)=O)C(OC(=O)c1ccccc1)C2
InChIKey: LYAWGIUPISFTFF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 288.35, ALogP 1.18, HBA 4, HBD 1, PSA 72.63, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cc1
InChIKey: UXPUEXMOMFRVBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.42, ALogP 4.06, HBA 3, HBD 0, PSA 57.93, QED 0.86
Compound (SMILES): CCCCOc1ccc(OCCCN2CCOCC2)cc1
InChIKey: DQKXQSGTHWVTAD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.41, ALogP 2.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): CCCNC(C)(C)COC(=O)c1ccccc1
InChIKey: VXJABHHJLXLNMP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 235.33, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)cc1
InChIKey: RDDACGGTEDFKEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 370.43, ALogP 4.12, HBA 5, HBD 0, PSA 73.58, QED 0.69
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: YTZWJDPXOKEIFF-HJPPUHQUSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary Luteinizing Hormone Releasing Hormone (LHRH) receptor binding assay
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1223.45
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: VZOVXGIMZUSHSE-XXYPOFCUSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 0.07762 nM (pChEMBL 10.109999656677246)
Descriptors: MW 1296.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)O
InChIKey: PLQSHIMBNZAMSU-AIIVEDNBSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 0.04266 nM (pChEMBL 10.369999885559082)
Descriptors: MW 1337.51
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(C)C(C)=O
InChIKey: LYYWSOWHMNOYFI-IODWVJHOSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1211.44
Compound (SMILES): CN(C(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C)c1ccccc1
InChIKey: QBSLGQKCSOHHBR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 368.91, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN1C2CCC1C(C(=O)N1CCOCC1)C(c1ccc(Cl)cc1)C2
InChIKey: ROEMCFXKYNACBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 348.87, ALogP 2.77, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CC(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: MHGGTVKXBSNPEQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 294.4, ALogP 2.88, HBA 3, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)(O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: BPZXOJUWYYKDHB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.44, ALogP 2.91, HBA 3, HBD 2, PSA 35.5, QED 0.91
Compound (SMILES): CC(C)OC(=O)C1C(c2ccccc2)CC2CCC1N2C
InChIKey: UKYVKPFXHPXJRD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 287.4, ALogP 3.2, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2cccc(OC)c2)s1
InChIKey: BPJIYRHVNKXGNH-RQZHXJHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 497.58, ALogP 4.15, HBA 8, HBD 1, PSA 110.94, QED 0.36
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)cc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: DICHKUSVPRXKBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 404.87, ALogP 4.77, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2OC)s1
InChIKey: KVXGGUDKVDYIOO-RQZHXJHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.58, ALogP 4.15, HBA 8, HBD 1, PSA 110.94, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: UWCIDQUGJWAJPH-IPMIKXKMSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 0.09333 nM (pChEMBL 10.029999732971191)
Descriptors: MW 1220.44
Compound (SMILES): CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(C)C(C)=O
InChIKey: KHNNKWMJCIVLTO-YEQCJUASSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1298.52
Compound (SMILES): Cc1cccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c1
InChIKey: RTHQRIZEGPCCGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.43, ALogP 4.12, HBA 5, HBD 0, PSA 73.58, QED 0.69
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2Br)s1
InChIKey: ZMACNGBZJCMAKN-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 546.45, ALogP 4.91, HBA 7, HBD 1, PSA 101.71, QED 0.33
Compound (SMILES): Cc1cc(=O)c(Oc2ccccc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: QFGVWVQHHYWJKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 370.43, ALogP 4.12, HBA 5, HBD 0, PSA 73.58, QED 0.69