lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: RYILTXKXDOUWET-ZYZRXSCRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 2.34, HBA 6, HBD 3, PSA 124.52, QED 0.52
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(F)cc3)c21
InChIKey: APOMRWXYQSHYMK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(C)/C=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-ZAXDUSRUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): C[C@H]1OC2(CCN(C)CC2)CC1=O
InChIKey: OODDNJQTVFMGCF-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its affinity towards Muscarinic acetylcholine receptor M2, using [3H]- N-methyl-scopolamine, a radioligand displacement assay in rat heart membranes
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 183.25, ALogP 0.83, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1
InChIKey: SXXANLLRNHHDSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 3.21, HBA 6, HBD 0, PSA 45.9, QED 0.55
Compound (SMILES): CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: DRUNXIOYVDSGII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 646.79, ALogP 7.41, HBA 8, HBD 2, PSA 120.03, QED 0.14
Compound (SMILES): C[C@@H]1OC2(CCN(C)CC2)CC1=O
InChIKey: OODDNJQTVFMGCF-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its affinity towards Muscarinic acetylcholine receptor M2, using [3H]- N-methyl-scopolamine, a radioligand displacement assay in rat heart membranes
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 183.25, ALogP 0.83, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCC1CCCc2ccccc21
InChIKey: XZHVVPSJMFRQCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.57, ALogP 6, HBA 2, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): N[C@@H](C/C(=C/CCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: OQHKCNWWRJOZCR-GTVARFKMSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.41, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cn1
InChIKey: HIONRJFCDLKILS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 388.2, ALogP 3.79, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): Fc1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)c2nnc(C(Cl)(Cl)Cl)n2-c2ccccc21
InChIKey: CTKHLMVKNVJQNV-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.81, ALogP 6.85, HBA 4, HBD 1, PSA 58.86, QED 0.26
Compound (SMILES): CCCCC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)CCCC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: CDSHWWDKIJAWNR-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 680.8, ALogP 9.28, HBA 10, HBD 4, PSA 181.1, QED 0.07
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCc1ccccc1
InChIKey: NIYZPKSXPVXDFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 323.48, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCCc1ccccc1
InChIKey: XMJMSAYPJNVDJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 337.51, ALogP 5.12, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=N[C@@H]2Cc1c[nH]c2ccccc12
InChIKey: VKMJGKFQKLVODR-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 421.48, ALogP 5.33, HBA 4, HBD 1, PSA 58.86, QED 0.43
Compound (SMILES): CN(C)Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=N[C@@H]2Cc1c[nH]c2ccccc12
InChIKey: ZTFOFQBUMXTOMC-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 464.55, ALogP 5.08, HBA 5, HBD 1, PSA 62.1, QED 0.39
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cnnn3)cc12
InChIKey: RKQJZPXMZOPXLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=NC2NC(=O)c1cc2ccccc2[nH]1
InChIKey: OLLDQMTZEMTSCS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.48, ALogP 4.48, HBA 5, HBD 2, PSA 87.96, QED 0.42
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2-n2cnnc21)OCc1ccccc1
InChIKey: RBHJHXIYWNQBFW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.45, ALogP 4.04, HBA 6, HBD 1, PSA 81.4, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2-n2cnnc21
InChIKey: BCHJQEZRVVANRY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.88, ALogP 4.59, HBA 5, HBD 2, PSA 84.2, QED 0.5
Compound (SMILES): Fc1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: BJLTXDPMBHCOCC-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.55, ALogP 6.69, HBA 4, HBD 1, PSA 58.86, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cc2cc(C(=O)N(CCO)CCO)sc2s1
InChIKey: SVHSYJHKHWGMQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.44, ALogP 0.04, HBA 7, HBD 3, PSA 120.93, QED 0.68
Compound (SMILES): C[S+]([O-])CCNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1
InChIKey: DKDCDRPHSHCNST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 352.48, ALogP 0.72, HBA 6, HBD 2, PSA 112.32, QED 0.77
Compound (SMILES): COc1c(C(=O)NC2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)CC2)cc(Br)c2ccccc12
InChIKey: YRIMPLNXOIKKMH-KAHLFYIYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 497.48, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(N3CCc4ccc(Br)cc43)c2c1
InChIKey: NIPWAVUDLFTENM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 395.26, ALogP 4.21, HBA 4, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2n1
InChIKey: HRLHWOFWUMHHIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.2, ALogP 3.79, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: CIGSBJHMSOROSY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 343.75, ALogP 3.69, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccsc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: CYGJFXUMPQHGIU-PGPOWNPESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 679.8, ALogP 6.22, HBA 6, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): c1ccc(CN2CCN(c3ccc4nc(N5CCN(Cc6ccccc6)CC5)c5cccn5c4n3)CC2)cc1
InChIKey: DEMZYMHKNNMIGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.68, ALogP 4.53, HBA 7, HBD 0, PSA 43.15, QED 0.33
Compound (SMILES): c1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: QMPYBDXJTRQRLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 343.43, ALogP 3.2, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): Nc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: QUQWBNJQTLWIEB-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against Primase by coupled primase-DNA polymerase-I assay with the two subunit recombinant HSV-1 helicase primase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 295.13, ALogP 2.94, HBA 5, HBD 3, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: AOIREBHOLIZUIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 375.45, ALogP 3.65, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2O
InChIKey: LHBQKFLAPXCANH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.71, ALogP 2.84, HBA 3, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): Nc1c2c(nc3cc(F)ccc13)CCCC2O
InChIKey: GHPCZOLZFWUXCH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.26, ALogP 2.33, HBA 3, HBD 2, PSA 59.14, QED 0.73
Compound (SMILES): Oc1[nH]c(Nc2ccc(Br)cc2)nc2ncnc1-2
InChIKey: LAAOZGLNGLIEGP-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.12, ALogP 2.52, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: KDCOAGQKBBVYDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 420.9, ALogP 4.19, HBA 6, HBD 0, PSA 42.24, QED 0.5
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: AASFRXJJHSMTFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 360.44, ALogP 3.95, HBA 4, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: LJICKOHUCGTRKC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 441.57, ALogP 4.93, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc[nH]c2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIKey: WIDFYODBYQMVKQ-PEEQTCMYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 711.79, ALogP 3.85, HBA 10, HBD 6, PSA 224.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC2CCCCCC2)cc(C(=O)O)c1
InChIKey: HOGQWIOINVOOBL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 624.69, ALogP 5.24, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): OC1CCCc2nc3cc(Cl)ccc3c(NCc3ccc(F)cc3)c21
InChIKey: WUNJSFUQRGEAEJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.83, ALogP 5.01, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: QJCXYCVUFZIPQG-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 608.71, ALogP 3.27, HBA 10, HBD 4, PSA 164.76, QED 0.16
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: DNEUAPIVDBXPFN-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 586.69, ALogP 1.29, HBA 10, HBD 4, PSA 172.6, QED 0.15
Compound (SMILES): COCCOCCN(CCOC)C(Cc1ccc(F)cc1)c1cc2cc(S(N)(=O)=O)sc2s1
InChIKey: GVVWJYWBLCXJJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 516.68, ALogP 3.64, HBA 8, HBD 1, PSA 91.09, QED 0.33
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(-c2ccccc2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
InChIKey: HJLTYUKBSRWJDT-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 591.04, ALogP 4.4, HBA 8, HBD 4, PSA 138.24, QED 0.21
Compound (SMILES): OC1CCCc2nc3cc(Cl)ccc3c(NCc3ccccc3)c21
InChIKey: UFBJNPUZMUQXFV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: URLYEVZCOFLWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.16, HBA 6, HBD 0, PSA 62.97, QED 0.72
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1c(Cl)cccc1Cl
InChIKey: KNZXQUNBQJDYHJ-JXCVSLFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 686.66, ALogP 4.51, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CSC1(C)C
InChIKey: PLNSJJUTQRVZIK-GIMGQEMRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 629.82, ALogP 3.98, HBA 6, HBD 4, PSA 118.97, QED 0.27
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O
InChIKey: HLVVITIHAZBPKB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): C1=C(CCCN2CCN(Cc3ccccc3)CC2)c2ccccc2CC1
InChIKey: BURLNZFZEWVOBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 346.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: MFYVODATWDJWNK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCc3ccccc3)c21
InChIKey: CSTQOUIHHVJLQT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.42, ALogP 4.26, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCNc1ccccc1
InChIKey: KXJWNZITOQQZAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.5, ALogP 4.6, HBA 3, HBD 2, PSA 33.29, QED 0.66
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccoc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: YXAFUUCPUOBQEL-PGPOWNPESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 663.73, ALogP 5.76, HBA 6, HBD 5, PSA 175.04, QED 0.13
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2[nH]ccc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIKey: IHGHSIFQBPQDAG-FGLZHOHTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 710.8, ALogP 4.45, HBA 9, HBD 6, PSA 212.01, QED 0.11
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(C(F)(F)F)cc3)c21
InChIKey: OWMWWMZMOLIDRD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CCCNc1c2c(nc3ccccc13)CCCC2O
InChIKey: XRKIMANYLDOPAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 256.35, ALogP 3.43, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: WETURUQUTKXZKR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 228.29, ALogP 2.65, HBA 3, HBD 2, PSA 45.15, QED 0.79
Compound (SMILES): CC(C)c1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIKey: YUVNGBZROXQYQH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Compound was tested for binding affinity against neuropeptide Y2 (NPY2) receptor from rat hippocampi.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.42, ALogP 3.68, HBA 6, HBD 1, PSA 116.19, QED 0.42
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2cc1C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: MRLWQRDGLSBGPP-RZNVFEIWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.57, ALogP 4.48, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: VRMWIIZAOPSRLR-ADNQSVMOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 679.73, ALogP 4.59, HBA 7, HBD 7, PSA 210.81, QED 0.12
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccc5ncccc5c4n4cccc34)CC2)cc1
InChIKey: VQMVUGKLGFORBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 393.49, ALogP 4.36, HBA 5, HBD 0, PSA 36.67, QED 0.43
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCN)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: TXFHRXOVMCSUEC-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 508.6, ALogP 1.7, HBA 9, HBD 4, PSA 152.45, QED 0.2
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCN(C2=NCCCC2)CC1
InChIKey: ZJMAZGLYVRKYRY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory activity against Sigma opioid receptor type 1 isolated from whole rat membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.58, ALogP 4.49, HBA 4, HBD 0, PSA 28.07, QED 0.68
Compound (SMILES): C=CCN1CCN(c2nc3ccc4ncccc4c3n3cccc23)CC1
InChIKey: ILDJOTZORZWBSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.43, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.42
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-WUUNPYLHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CCC/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: SVGFRULLWVQHDV-NGAMADIESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 201.22, ALogP 0.6, HBA 3, HBD 3, PSA 100.62, QED 0.55
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3cccc(F)c3)c21
InChIKey: OYECSEBZWOFEHH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): C[C@@H]1N[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIKey: QYHZMOGBCRKXMU-NMTIVPGBSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11128
Assay: Inhibitory activity against fucosyltransferase (FucT V) in the presence of 10 mM fucosyl acceptor N-acetyllactosamine
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 572.36, ALogP -2.93, HBA 17, HBD 9, PSA 294.32, QED 0.14
Compound (SMILES): CC(C)/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-NFNQMPKISA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)/C=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: BCXVOKLWYKYHIS-XPPMVYLVSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.25, ALogP 0.85, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): O=C(NCC1CCCCCC1)c1cc2nc[nH]c2cc1C(=O)N[C@@H](Cc1ccccc1F)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIKey: UDIRBOXNWCGBGA-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 691.73, ALogP 3.74, HBA 10, HBD 6, PSA 224.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC2CCCCCC2)cc(C(=O)O)c1
InChIKey: CUVGKDWFTDAHSS-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 643.67, ALogP 4.78, HBA 6, HBD 6, PSA 190.58, QED 0.13
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(C3=NCCCC3)CC1)CCC2
InChIKey: NJMGAOHDZNCSFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 369.55, ALogP 4.1, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): Fc1ccc(CN2CCN(Cc3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PSGBSWDRJJWEDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 374.46, ALogP 3.94, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(CCCCn3cccn3)CC1)c1cccn12
InChIKey: NOIZELMBLJHYSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.52, ALogP 3.3, HBA 7, HBD 0, PSA 50.83, QED 0.44
Compound (SMILES): CC1(C)CCC/C1=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: GVUZUACYKWIPDH-FUOZMLNRSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 241.29, ALogP 1.38, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(Cc2ccccc2)CC1
InChIKey: FXIGPVADHDUNGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor isolated from rat hippocampus membranes membrane using [3H]5-HT as radioligand in the presence of 10e-6 M ketanserin as 5-HT2 blocker
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 376.54, ALogP 4.62, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): CN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: AJVFZHILGGIADJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1
InChIKey: YVTHPCKJOKJJHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 437.5, ALogP 4.09, HBA 7, HBD 0, PSA 55.13, QED 0.4
Compound (SMILES): OC1CCCc2nc3cc(F)ccc3c(NCc3ccccc3)c21
InChIKey: PRBCPEIUILMRLL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): C/C=C/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: NADPFQYOGVSPED-NCJZGXFUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 199.21, ALogP 0.38, HBA 3, HBD 3, PSA 100.62, QED 0.44
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory activity against Sigma opioid receptor type 1 isolated from whole rat membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
InChIKey: PLPDPJUYPOKPOK-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 520.57, ALogP 2.96, HBA 8, HBD 4, PSA 138.24, QED 0.32
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PADMFNVKWGURLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 342.45, ALogP 3.81, HBA 4, HBD 0, PSA 23.78, QED 0.57
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: DTIUNJKXSTZBDT-PFSRLBQRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 681.72, ALogP 5.02, HBA 6, HBD 6, PSA 190.58, QED 0.13
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: KJWNGPMMDUSFKF-KQHLWHNISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 680.73, ALogP 5.63, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(Cl)cc3)c21
InChIKey: HEKGBDCRHYILPL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: CZUPUFGAPNROGT-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 565.65, ALogP 2.7, HBA 10, HBD 3, PSA 152.73, QED 0.19
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3F)c21
InChIKey: CITBUWNJIQLRPB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): OC1CCCc2nc3cc(F)ccc3c(NCc3ccccc3C(F)(F)F)c21
InChIKey: LSWZHJUDTDSZPN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 390.38, ALogP 5.37, HBA 3, HBD 2, PSA 45.15, QED 0.59
Compound (SMILES): CC/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: WKTPEUFZYFCNLY-LMXCLXGDSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 187.19, ALogP 0.21, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): C/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: AJGXZBAEOZHOEA-PSRSYCBASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 173.17, ALogP -0.18, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): c1ccc2c(c1)CCCC2CCCN1CCN(C2=NCCCC2)CC1
InChIKey: TUSMXFKAPZNQSR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory activity against Sigma opioid receptor type 1 isolated from whole rat membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.53, ALogP 4.09, HBA 3, HBD 0, PSA 18.84, QED 0.82
Compound (SMILES): Clc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2c1
InChIKey: YMQVTFAERCACRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: YGFCGWOZJQMOOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3Cl)c21
InChIKey: XFWKEFHMUGMJLM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCNCC1)CCC2
InChIKey: KWKVXFSOYNIXLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 288.43, ALogP 2.8, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(Cc2ccccc2)CC1
InChIKey: UOHLLQFAMONHJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory activity against Sigma opioid receptor type 1 isolated from whole rat membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 378.56, ALogP 4.71, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: LSYGGBSRDNYACG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor in A431 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 358.32, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: SEYPHWUAVBLMMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIKey: KNAYYBRIBNEIAL-WNEUIUNWSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor ionotropic kainate 2 in HK293 cells using [3H]AMPA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 2.75, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCNCC1
InChIKey: UKIXOQAGPABIPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki > 1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 288.44, ALogP 2.8, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1
InChIKey: BUOWEEIISDGZDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.88, ALogP 4.6, HBA 4, HBD 0, PSA 23.78, QED 0.51
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: ACSDLURGGYXLSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 390.46, ALogP 3.96, HBA 5, HBD 0, PSA 33.01, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCC2
InChIKey: URFXLBUFCLGJGX-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 579.06, ALogP 3.41, HBA 9, HBD 4, PSA 147.47, QED 0.28
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cnc2ccccc2c1
InChIKey: KZUKILQARHOBHB-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.07, ALogP 4.02, HBA 9, HBD 4, PSA 151.13, QED 0.22
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
InChIKey: FRCHUTQNZCVLPJ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 555.01, ALogP 3.61, HBA 8, HBD 4, PSA 138.24, QED 0.3
Compound (SMILES): CCc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: SBCGXWVXJMEADV-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 543, ALogP 3.3, HBA 8, HBD 4, PSA 138.24, QED 0.31
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
InChIKey: YTWMOTHGBHTPOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]N-methyl-mesulergine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.47, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): C=CCN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: WJOCTGQTKHSAJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 293.37, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69