lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: ISBKHBKPWXJLKX-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.34, ALogP 2.93, HBA 8, HBD 4, PSA 146.06, QED 0.18
Compound (SMILES): Cc1oc(=O)n(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NUDDJTVUTAHDEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.25, ALogP 3.36, HBA 5, HBD 1, PSA 95.3, QED 0.73
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1
InChIKey: AOPYXKATLYBNDC-IERDGZPVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.56, ALogP 2.81, HBA 4, HBD 5, PSA 123.32, QED 0.29
Compound (SMILES): C[N+](C)(C)Cc1ccc(Cl)nc1
InChIKey: SEFRABKAWMPHKD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 185.68, ALogP 1.94, HBA 1, HBD 0, PSA 12.89, QED 0.51
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: OFIZOTOQCJTVRO-UTKZUKDTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.58, ALogP 3.06, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): N[C@@H](CS)CNCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: JWMKVBCWBYQMRM-MRXNPFEDSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 316.43, ALogP 2.4, HBA 4, HBD 4, PSA 75.35, QED 0.59
Compound (SMILES): c1ccc(CCCNCC2CCc3ccc4[nH]ccc4c3C2)cc1
InChIKey: ZBSUSNSHVMDYGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 318.46, ALogP 4.5, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): CCOc1cc(N2CCCNCC2)cnc1Br
InChIKey: UGNNTIXQGYYUAP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 300.2, ALogP 2.04, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WYHZNSRQYYJYTK-KBPBESRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)c(C)oc2=O)cc1
InChIKey: JAPKJIUHTVTGNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 344.39, ALogP 2.36, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: UCHZABRMWZMTTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 360.35, ALogP 1.44, HBA 6, HBD 2, PSA 132.6, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2cccc(C(=O)O)c2)cc1
InChIKey: HJLISPYOSNNQTL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.35, ALogP 1.44, HBA 6, HBD 2, PSA 132.6, QED 0.72
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1ccncc1
InChIKey: OGZPTMZDUNEWQZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 607.69, ALogP 5.71, HBA 10, HBD 2, PSA 150.86, QED 0.2
Compound (SMILES): FCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: SYLQLALDNDYPPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 319.25, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Clc1ccc(CCN2CCN(CCCI)CC2)cc1Cl
InChIKey: WOKQBQVZTUFFBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 427.16, ALogP 3.98, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCN2C(=O)N(c3cccc(C(=O)O)c3)C(=O)CC12
InChIKey: OWPQZUDENMZPAL-BQCMWAFGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.65, ALogP 3.81, HBA 6, HBD 4, PSA 161.14, QED 0.33
Compound (SMILES): Brc1ccc(N2CCCNCC2)cn1
InChIKey: JRNYLCIPPWHNEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 256.15, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)c1ccoc1
InChIKey: DNVZRTCDKDRZAF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 581.65, ALogP 5.51, HBA 10, HBD 1, PSA 139.08, QED 0.18
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NATZFOMSDOBVCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.53, ALogP 4.85, HBA 3, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effect on [35S]GTP-gamma-S binding to human CB2 receptor
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: BOPGBYFJKNADGK-VWNXMTODSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.62, ALogP 2.36, HBA 5, HBD 2, PSA 110.26, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2Cl)cc1
InChIKey: XZBCHXZIDAPGAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.78, ALogP 2.4, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: QGSBCBLFBNGHAE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 658.7, ALogP 5.08, HBA 13, HBD 2, PSA 189.53, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: YDIGUOCUKLHGNZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 630.64, ALogP 4.26, HBA 13, HBD 2, PSA 189.53, QED 0.19
Compound (SMILES): CN1C2CCC1CC(Oc1nc(-c3ccccc3)nc3ccccc13)C2
InChIKey: GPNLLUUEZVTWAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 345.45, ALogP 4.3, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: GVFSLSBQCUQRBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.5, ALogP 4.79, HBA 2, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: UERVOFQYSXXVIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.47, ALogP 4.75, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): CCCN(CC1CC1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LEMZVNAIJCRNJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.44, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): O=Cc1c[nH]c2ccc3c(c12)CC(N1CCCCCC1)CC3
InChIKey: DDSJSYAJAKFVHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): O=Cc1c[nH]c2ccc3c(c12)CC(N1CCCC1)CC3
InChIKey: JPRFHSQJEMXCKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.93, HBA 2, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): CCCN(CCCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: YXESVSAQXNVTIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.53, ALogP 5.18, HBA 2, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(Cl)cc2)cc1
InChIKey: LQPFLKVMDLZLBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.78, ALogP 2.4, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): FCCCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: RTZAOYPTRNELOX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 347.31, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCN2C(=O)N(C(Cc3ccccc3)C(=O)O)C(=O)CC12
InChIKey: WOFPEPLFRQSPDN-OBZFIXDXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.7, ALogP 3.6, HBA 6, HBD 4, PSA 161.14, QED 0.29
Compound (SMILES): CCCCCO[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: XQEHCUFTCDJVSN-ZWKOTPCHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.49, ALogP 1.41, HBA 5, HBD 5, PSA 132.55, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1
InChIKey: SBOCVCYAEHVMEA-UZLBHIALSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 444.53, ALogP 1.61, HBA 5, HBD 4, PSA 123.76, QED 0.35
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCC(=O)OC)CC(C)C
InChIKey: BAYJYFFPKRGRAF-BEFAXECRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.53, ALogP 1.21, HBA 6, HBD 4, PSA 138.62, QED 0.28
Compound (SMILES): CCc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)coc2=O)cc1
InChIKey: IJUKBQSJNKIKII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.4, ALogP 3.06, HBA 5, HBD 0, PSA 69.28, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2cccc(Cl)c2)cc1
InChIKey: ZZCBOUGLBWORTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.78, ALogP 2.4, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NLXASJVETPACMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: DRZSKJBSLSLPQN-IOMROCGXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 440.54, ALogP 2.54, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: UKNOMEZXDWRZAF-GSMMQLOJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 506.6, ALogP 2.53, HBA 5, HBD 6, PSA 143.55, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: UKNOMEZXDWRZAF-GMQRUSHYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 506.6, ALogP 2.53, HBA 5, HBD 6, PSA 143.55, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)OC(C)C
InChIKey: UHJDYMMCTFTTSW-JKSUJKDBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.44, ALogP 0.63, HBA 5, HBD 5, PSA 132.55, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCC1
InChIKey: NGIYDDHHYYPZFT-UTKZUKDTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.56, ALogP 2.77, HBA 4, HBD 4, PSA 114.53, QED 0.35
Compound (SMILES): SC1=NCCN1Cc1ccc(Cl)nc1
InChIKey: DWYRXIWSNZMDQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 227.72, ALogP 1.84, HBA 3, HBD 1, PSA 28.49, QED 0.62
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(C)(C)C)nc1OCCOC(=O)Nc1ccccn1
InChIKey: XPOWMKNHKCJZNA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 649.77, ALogP 6.7, HBA 10, HBD 2, PSA 150.86, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(C)C)nc1OCCOC(=O)Nc1ccccn1
InChIKey: PWHUJWODHSRAIM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 635.74, ALogP 6.52, HBA 10, HBD 2, PSA 150.86, QED 0.16
Compound (SMILES): CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCOC(=O)Nc2ccccn2)n1
InChIKey: ZYPQETRCACBJNS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 635.74, ALogP 6.35, HBA 10, HBD 2, PSA 150.86, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)c1cccnc1
InChIKey: NBEGSXJDADJYHX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 592.67, ALogP 5.32, HBA 10, HBD 1, PSA 138.83, QED 0.18
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCCOc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: VVZWXCIUTYOBOD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 707.87, ALogP 7.73, HBA 9, HBD 1, PSA 125.82, QED 0.08
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOC)CC(C)C
InChIKey: GBFCSIJILLHVFK-KDOFPFPSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.5, ALogP 1.67, HBA 4, HBD 4, PSA 112.32, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-CXAGYDPISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: SLZZXDGACSPBLI-UTKZUKDTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 444.58, ALogP 3.2, HBA 4, HBD 5, PSA 123.32, QED 0.17
Compound (SMILES): CCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: YSZLQAVPFNEECF-BEFAXECRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 416.52, ALogP 2.42, HBA 4, HBD 5, PSA 123.32, QED 0.21
Compound (SMILES): O=C1CCC(N2Cc3ccccc3C2=O)C(=O)N1
InChIKey: WENKGSGGXGQHSH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.25, ALogP 0.45, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1)C(C)C
InChIKey: LICYULLQPIZDET-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity of compound against Thrombin was determined
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 466.58, ALogP 1.84, HBA 6, HBD 2, PSA 119.49, QED 0.57
Compound (SMILES): N=c1sccn1Cc1ccc(Cl)nc1
InChIKey: RLSQXMJPNPUPPZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of [3H]alpha-BGT binding to alpha7 nicotinic acetylcholine receptor in Homo sapiens (human) SH-SY5Y cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.7, ALogP 2.13, HBA 4, HBD 1, PSA 41.67, QED 0.78
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1
InChIKey: QUSCQVGYLGWIJY-NRYAXDJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 478.59, ALogP 3.63, HBA 4, HBD 5, PSA 123.32, QED 0.21
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)NCCc1ccc(O)cc1
InChIKey: LUZFASJCLDTWLF-TZIWHRDSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 456.54, ALogP 1.73, HBA 6, HBD 5, PSA 140.65, QED 0.24
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: OOJYMKAJOJBARX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 637.68, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1cccnc1
InChIKey: GINOPQFPTRYBHX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 607.69, ALogP 5.71, HBA 10, HBD 2, PSA 150.86, QED 0.2
Compound (SMILES): Cc1oc(=O)n(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PBWBNUASFOGURI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: BWPZARSJOUWFCK-XXBNENTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.57, ALogP 3.07, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1cccnc1)C(=O)NCc1ccccc1
InChIKey: UIHJPRDGPQZWAH-WOJBJXKFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCN1CCOCC1
InChIKey: CVRRBTAXFZBMPH-KAYWLYCHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 538.69, ALogP 2.78, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ADKQVMYWICSUOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.23, ALogP 3.05, HBA 5, HBD 1, PSA 95.3, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2F)cc1
InChIKey: KQTHZTGSWCOVER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.32, ALogP 2.02, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1
InChIKey: VKWHTWCAMYPFQG-KUHUBIRLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.51, ALogP 2.03, HBA 4, HBD 5, PSA 123.32, QED 0.3
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)C
InChIKey: VWIDRIAWTQJPLN-KDOFPFPSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.5, ALogP 1.84, HBA 4, HBD 4, PSA 114.53, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2cccc3ccccc23)cc1
InChIKey: IZSPRRJOCQMXKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 366.4, ALogP 2.9, HBA 5, HBD 1, PSA 95.3, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2C2CCCCC2)cc1
InChIKey: XCBOOSJJSZUKBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 322.39, ALogP 2.26, HBA 5, HBD 1, PSA 95.3, QED 0.94
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-HUUCEWRRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCCN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: WSLVLAZYRCUHNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2)cc1
InChIKey: RPTFKXDBRBKHQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.34, ALogP 1.74, HBA 5, HBD 1, PSA 95.3, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2F)cc1
InChIKey: DBARNAJNBUVQQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 351.33, ALogP 2.78, HBA 5, HBD 0, PSA 69.28, QED 0.73
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1NCC1=NCCN1
InChIKey: FFVMPJRYEFKURT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: NIILDWZATWLEEZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 267.35, ALogP 0.81, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: NEAKCLFZBLSGMR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 321.32, ALogP 1.52, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): CCCc1nc(CNC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ISSSWRVOTBACDP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 611.71, ALogP 5.88, HBA 7, HBD 3, PSA 138.68, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2F)cc1
InChIKey: GAMVNGGEXGLJDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.33, ALogP 1.88, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CCNCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: KXJZFAQLRGGYSV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 663.76, ALogP 5.09, HBA 12, HBD 3, PSA 175.78, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCSCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: FCGUSVKFZTVUQB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 681.8, ALogP 5.17, HBA 13, HBD 2, PSA 166.99, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: MXLGWPUNPPHJQC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined in a radioligand binding assay against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 665.73, ALogP 4.46, HBA 13, HBD 2, PSA 176.22, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: LICFKTFLYQYXDH-ZIAGYGMSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 350.42, ALogP 0.41, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIKey: JBXOGQUSYPCSQK-KDOFPFPSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 418.49, ALogP 0.86, HBA 5, HBD 6, PSA 143.55, QED 0.24
Compound (SMILES): CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: GZBURIYLLVULIF-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1
InChIKey: GNHMOHGVWISYSN-IERDGZPVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 454.53, ALogP 2.66, HBA 5, HBD 5, PSA 136.46, QED 0.22
Compound (SMILES): CSc1ccc(C)cc1NCC1=NCCN1
InChIKey: ZVVQFUFKMNLNCB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 235.36, ALogP 2.13, HBA 4, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3c(C)cccc3n2)cc1
InChIKey: GMLNZJOXNMNDDS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.58, ALogP 5.98, HBA 4, HBD 0, PSA 29.77, QED 0.35
Compound (SMILES): CC[C@@]12CCN(C)C[C@]1(C)Oc1ccc(O)cc12
InChIKey: JLIYLESQEZRJMX-GJZGRUSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 247.34, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): c1cc2c3c(ccc2[nH]1)CCC(N1CCCC1)C3
InChIKey: ZHYVAHQXIANQII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 240.35, ALogP 3.12, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): C[n+]1ccc2c(c1)[nH]c1ccccc12
InChIKey: UDHBHTHWWOQPBW-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 183.23, ALogP 2.15, HBA 0, HBD 1, PSA 19.67, QED 0.52
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1c1nc(C)no1
InChIKey: SDPJCIUZXKMARF-NBEYISGCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B virus sialidase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 282.26, ALogP -0.75, HBA 7, HBD 3, PSA 140.57, QED 0.66
Compound (SMILES): C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
InChIKey: OJCKRNPLOZHAOU-UGKRXNSESA-N
Target: Threonyl-tRNA synthase (SINGLE PROTEIN), Phytophthora sojae
UniProt: G3FIN0
Assay: Inhibition of C-terminal His6-tagged Phytophthora sojae race 1 recombinant ThrRS expressed in Escherichia coli BL21 (Codonplus DE3) assessed as reduction in initial velocity at the step of threonine activation preincubated for 10 min with 4 uM enzyme before threonine addition measured after 30 min by HPLC analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.65, ALogP 4.64, HBA 6, HBD 3, PSA 127.85, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIKey: RNPCNKHTEISXAL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): c1cc2c3c(ccc2[nH]1)CCC(N1CCCCCC1)C3
InChIKey: GQADRQLOQQESDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 268.4, ALogP 3.9, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nccs1
InChIKey: VXXBOZLJRUCYLE-BEFAXECRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 471.58, ALogP 2.53, HBA 6, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1N
InChIKey: BNBHRFGMJAMOPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 356.39, ALogP 3.95, HBA 7, HBD 2, PSA 120.64, QED 0.73
Compound (SMILES): O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 279.37, ALogP 0.82, HBA 5, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
InChIKey: VFLQPKLTPYIDEK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1NCC1=NCCN1
InChIKey: ZHDIISZEXUGDAJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 255.77, ALogP 2.48, HBA 4, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): Nc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-RBBKRZOGSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: AVRQNXKPTRWLBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 340.39, ALogP 4.32, HBA 6, HBD 2, PSA 97.42, QED 0.73
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GMWZSACWHHMURD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.6, ALogP 4.69, HBA 3, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): CC[C@@]12CCN(CC3CCCC3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: QJYGDLAENIWKNF-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.43, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCNC(=O)Nc1ccccn1
InChIKey: AHRRXSCSEHTVQL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 606.71, ALogP 5.28, HBA 9, HBD 3, PSA 153.66, QED 0.19
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]
InChIKey: KTXLAHKXAQGXAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.37, ALogP 4.28, HBA 8, HBD 1, PSA 137.76, QED 0.51
Compound (SMILES): CSc1ccc(F)cc1NCC1=NCCN1
InChIKey: BCCMUPQZPVRDCD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: KCCUCWCDLCVQBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 398.43, ALogP 4.33, HBA 7, HBD 2, PSA 123.72, QED 0.66
Compound (SMILES): CCN(CC)c1nc(NC(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: OACDZTWEJRHLMO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 335.41, ALogP 4.12, HBA 4, HBD 2, PSA 70.15, QED 0.74
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccc(C(=O)N(c3ccccc3)c3ccccc3)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FKCMDMVCVNAORO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 701.83, ALogP 8.63, HBA 8, HBD 1, PSA 118.89, QED 0.12
Compound (SMILES): CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: INAFJGHXLCGHAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.96, ALogP 5.86, HBA 2, HBD 1, PSA 28.26, QED 0.48
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: AAYJEWYLPYARLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 376.54, ALogP 5.38, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZZCOHDYKTIEHEF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 267.35, ALogP 0.89, HBA 5, HBD 2, PSA 70.56, QED 0.83