lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCNCC2)cc1
InChIKey: JADQIZMTGFFEHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 7600 nM (pChEMBL 5.11899995803833)
Descriptors: MW 421.59, ALogP 3.88, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCNCC2)cc1
InChIKey: XLADLHOGPMXYHT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 = 7017 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCCNCC2)cc1
InChIKey: LRPPPKQPCRCVLI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 365.52, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(N)=O)N3C)cc1
InChIKey: JUCKUCRGESCGCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 6371 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.36, ALogP 2.05, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CN1C2CCC1C(C(=O)NCO)C(c1ccc(Cl)cc1)C2
InChIKey: MNGVDWYOFWLFNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 308.81, ALogP 1.97, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CN1C2CCC1C(C(N)=O)C(c1ccc(Cl)cc1)C2
InChIKey: RXHGLHSLIXXQJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 278.78, ALogP 2.39, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-RMKNXTFCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccccc1Br
InChIKey: VNTZPQSLIJCQKU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane.
Measurement: Ki = 67.25 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YQNZELNRCAEXEY-DHILHQQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor in guinea pig brain by [3H]c[D-Pen2, p-Cl-Phe4, D-Pen5]-enkephalin displacement.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1380.72
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1
InChIKey: MMUQVFDMUDOFSH-UCPUOCAQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M4 using [3H]QNB as radioligand from rat heart tissue
Measurement: Kd = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 427.28, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: NMPOSNRHZIWLLL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 5801 nM (pChEMBL 5.239999771118164)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LECUUDCCVOYUHG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WJOUPUVSUGSQGN-DHILHQQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor in guinea pig brain by [3H]c[D-Pen2, p-Cl-Phe4, D-Pen5]-enkephalin displacement.
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1380.72
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(C)c2)CC2CCC1N2C
InChIKey: VMITZEMDDZVHBZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIKey: JZNBODXUPHFMIR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-H)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.41, ALogP 4.97, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: CNDITQVEPOHLRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 326.28, ALogP 4.37, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2cc(C)c(C)cc12
InChIKey: QYDDTEVBIYQMGD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 274.32, ALogP 3.52, HBA 3, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: UDJDZBKDACDLLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.92, ALogP 2.87, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: GFBKORZTTCHDGY-UWVJOHFNSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.64, ALogP 3.47, HBA 5, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21
InChIKey: QHYRELLXJDJBHO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(Br)c3)cc21
InChIKey: QJWHHMRBGUTLMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(C2CCCCC2)N2CCNCC2)cc1
InChIKey: GNWZLSOWHKZQEB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.54, ALogP 3.7, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3ccccc23)N2CCNCC2)cc1
InChIKey: GDQOGZJEMVCJCK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 = 4906 nM (pChEMBL 5.309999942779541)
Descriptors: MW 401.55, ALogP 4.32, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3ccccc3c2)N2CCNCC2)cc1
InChIKey: MWVMUDNSSJWKEV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 4.32, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
InChIKey: PLIGPBGDXASWPX-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.45, ALogP 4.25, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(F)c2)N2CCNCC2)cc1
InChIKey: XKUBARQOTAUWNS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: FUCSGPNUUZYBHR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane.
Measurement: Ki = 221.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 323.41, ALogP 4.42, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: KCTNGNPVURILGU-KRXBUXKQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: VNWSJGQXBGKBED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): C=CCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: FLCINJYFGQFRNS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.56, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Cl)c(Cl)c1
InChIKey: CDDODAHZNGOHJP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane.
Measurement: Ki = 23.65 nM (pChEMBL 7.630000114440918)
Descriptors: MW 376.33, ALogP 5.44, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1c(Cl)cccc1Cl
InChIKey: YZSQCQQXQNXTIO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane.
Measurement: Ki = 42.05 nM (pChEMBL 7.380000114440918)
Descriptors: MW 376.33, ALogP 5.44, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: IXSANGWVTZFLAC-UBLJBVQWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 757.98, ALogP 2.31, HBA 7, HBD 4, PSA 174.25, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
InChIKey: VIFMQSHLKCQLIU-HEESVJHSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 781.96, ALogP 2, HBA 8, HBD 5, PSA 202.4, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
InChIKey: JDOMSHIFFAUNHK-FZTIRJJLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 742.92, ALogP 1.52, HBA 8, HBD 4, PSA 186.61, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3cnccc23)N2CCNCC2)cc1
InChIKey: WAXHVFCFNPHKLK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 24471 nM (pChEMBL 4.610000133514404)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC2CC2)N3C)cc1
InChIKey: LJQDDHCTODTELH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 299.41, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC2CCCC2)N3C)cc1
InChIKey: PSQGGMTYCHMOPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 327.47, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCOC(=O)c1ccc(N)cc1
InChIKey: IUWVALYLNVXWKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 193.25, ALogP 2.23, HBA 3, HBD 1, PSA 52.32, QED 0.45
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: FQCPPVRJPILDIK-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.28, ALogP 4.42, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3cccnc3c2)N2CCNCC2)cc1
InChIKey: BAFDHSPBWFCCGG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(O)c(C)c2c1
InChIKey: FHHJESSFWGDUOG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 232.24, ALogP 2.57, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): OC(CN(Cc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: GVJRUZDMACFHFH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 553.42, ALogP 6.72, HBA 4, HBD 2, PSA 52.93, QED 0.3
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12
InChIKey: LVPYVYFMCKYFCZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.41, ALogP 4.8, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: UJELDYRUBKQNKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 1, PSA 45.47, QED 0.81
Compound (SMILES): OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: PJKBFQQTQSEBNP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.29, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: ZOXALLPUHZUAPV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.3, ALogP 5.41, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(Cl)c3)cc21
InChIKey: GBDGQUMCZLAFBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(C)cc2)N2CCNCC2)cc1
InChIKey: DZRRVROYJXYKPV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 3.47, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1
InChIKey: WGQLQLVNMRNWRA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 3.82, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in L929 cells at 10 uM by whole cell patch-clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.37, ALogP 2.92, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIKey: PBBGIYKMAVNTAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.55, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): Cc1ncccc1OC[C@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Bindind affinity value obtained by measuring the displacement of radioligand [125I]alpha-bungarotoxin from K-28 cells stably express human Nicotinic acetylcholine receptor alpha7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(OC)cc2)N2CCNCC2)cc1
InChIKey: BKLZDRDOQQEQOQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIKey: OVDROBGSEQOKQB-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 370.47, ALogP 2.71, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): CCC(CC)OC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: SSMWNQCHCRSYNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 4499 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.48, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): OC(CN(Cc1ccc(OC(F)(F)F)cc1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: WVHGQUDCKQUUBX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.4, ALogP 6.31, HBA 4, HBD 1, PSA 41.93, QED 0.39
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: STUPFEVEXRNAEM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.4, ALogP 6.31, HBA 4, HBD 1, PSA 41.93, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: FGPJTMCJNPRZGF-JXMROGBWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1
InChIKey: UPERCWWUZZKHCL-LREOWRDNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: BCAYSECFKPQNNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.89, ALogP 2.49, HBA 4, HBD 3, PSA 122.12, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: GIGNIFGLIYEKNN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.31, ALogP 2.39, HBA 4, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: YQHMWTPYORBCMF-ZZXKWVIFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: PSYVAIWGYVDYHN-FNORWQNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccccc1
InChIKey: XTFPQFGGTSOHSO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane
Measurement: Ki = 41.55 nM (pChEMBL 7.380000114440918)
Descriptors: MW 307.44, ALogP 4.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCCCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: AZVUMUFNNDXLDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 258.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 311.45, ALogP 2.97, HBA 6, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WATVUOQHRHGCSA-AAGWLRKLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor in guinea pig brain by [3H]c[D-Pen2, p-Cl-Phe4, D-Pen5]-enkephalin displacement.
Measurement: IC50 = 1908 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1408.77
Compound (SMILES): O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XNYMOOHZPFZFJE-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.41, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): CCCCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: IBGYSLZJAPQZEL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 404.6, ALogP 5.87, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): O[C@H]1CCN(Cc2cccc(I)c2)C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: RZXQAOZBWNZIHX-WEWMHOHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane.
Measurement: Ki = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 502.44, ALogP 4.64, HBA 3, HBD 1, PSA 26.71, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(OC)cc2)cc1
InChIKey: LOXZGCRYBAKNDQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(F)c2)cc1
InChIKey: LPYYOHCTDGHYSI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-FPOVZHCZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(C3CCCCC3)CC2)c2ccccc2)cc1
InChIKey: QWYZPSAIFWTNDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 430.64, ALogP 6.4, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(CC3CC3)CC2)c2ccccc2)cc1
InChIKey: BCMNXLOQQXTJGI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 402.58, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O[C@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: NFSPGABTRZUJES-WEWMHOHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane.
Measurement: Ki = 4183 nM (pChEMBL 5.380000114440918)
Descriptors: MW 394.53, ALogP 4.17, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): CC(C)Oc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: ZGOIWKZKTOHHFF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 445.48, ALogP 6.2, HBA 4, HBD 1, PSA 41.93, QED 0.43
Compound (SMILES): CC(C)(C)Oc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: KUHXSXNKGUUNBT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 459.51, ALogP 6.59, HBA 4, HBD 1, PSA 41.93, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(SC)cc2)cc1
InChIKey: IJHGFEFPIKWXTF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.58, ALogP 5.08, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccs2)cc1
InChIKey: RVBUOUGRRSNQSV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.52, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): OC(CN(Cc1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: ZYFMOCYZDRPVGO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 479.5, ALogP 7.2, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-ZVTOOCLDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor in guinea pig brain by [3H]c[D-Pen2, p-Cl-Phe4, D-Pen5]-enkephalin displacement.
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1361.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: KFHNSIZACLSCMN-SODGFMKBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat kidney medullary (AVP-V2a site)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 797.01, ALogP 2.8, HBA 7, HBD 5, PSA 190.04, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-NSTWBPGMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2
InChIKey: XMOCLSLCDHWDHP-SWLSCSKDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O[C@H]1Cc2ccccc2C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: ZLZAFQPDXYRKBT-WBLOSPSNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane
Measurement: Ki = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 333.48, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(N)c2)cc1
InChIKey: VYRFCOXDNIUBNQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.94, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): OC(CN(Cc1cccc(OCC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: FVBBAHNTBILOOJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.42, ALogP 6.35, HBA 4, HBD 1, PSA 41.93, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2F)cc1
InChIKey: YILCDOBCWWTHSF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: TZZSVBXJFGPKDB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 424.59, ALogP 6.27, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=C(O)COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: DSRSEEYZGWTODH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.44, ALogP 5.79, HBA 6, HBD 1, PSA 98.59, QED 0.34
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2
InChIKey: IYFITMLPVWGURC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.36, ALogP 4.76, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-HBHMOHGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor in guinea pig brain by [3H]c[D-Pen2, p-Cl-Phe4, D-Pen5]-enkephalin displacement.
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1361.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: MIAHOWFGIYZPJD-JNXKOWIVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 740.95, ALogP 3.08, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZUYCOHOWONUYTD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.26, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-GHTZIAJQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory activity against recombinant human Beta-secretase 1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of peroxidase activity of COX1 in heep seminal vesicle by TMPD assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: LCKIMAYTFGNSOJ-SRMNXDGMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(C)=O)c2)cc1
InChIKey: ZBAGZGHBYQNLID-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 4.56, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(OC)c2)cc1
InChIKey: UWERJSHTOGBZDV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: GCNSQAISKHRWNO-XNQAQSEHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 726.92, ALogP 2.74, HBA 6, HBD 3, PSA 148.23, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(CC=C(C)C)CC2)c2ccccc2)cc1
InChIKey: OKBFNGNTOSTHRK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using [125I]-D-Pro10-dynorphin A[1-11] as radioligand.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.61, ALogP 6.03, HBA 2, HBD 0, PSA 23.55, QED 0.51