lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCC=C(c2csc(NC)n2)C1
InChIKey: PYYWPVKGPXCJDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes. (25% inhibition at 10 e-6 M)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 237.37, ALogP 2.68, HBA 4, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: VMOVWQJCIXPFMW-ISLYRVAYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 528.62, ALogP 7.86, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): Cc1cc2cc(O)c(O)cc2c(C)c1-c1ccccc1C(F)(F)F
InChIKey: RRHCHJKWTIPZON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 332.32, ALogP 5.55, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCc1c(O)nc(SCC(=O)c2ccc(F)cc2)nc1Cc1cccc2ccccc12
InChIKey: CVFAKKRGDBITIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.52, ALogP 5.6, HBA 5, HBD 1, PSA 63.08, QED 0.23
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: CMTHWWKNGGNXPC-FCHUYYIVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 3221 nM (pChEMBL 5.489999771118164)
Descriptors: MW 431.79, ALogP 6.51, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: VISGIBRPWASVGY-FCHUYYIVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 398.88, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.62
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: MZJLFDPTAQVJLX-FCHUYYIVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 498.9, ALogP 7.24, HBA 2, HBD 1, PSA 29.26, QED 0.38
Compound (SMILES): COc1cccc2[nH]cc(CC/N=C(/N)NC(=O)c3ccc(C)cc3)c12
InChIKey: XEAYYEPMPLLWAA-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 350.42, ALogP 2.77, HBA 3, HBD 3, PSA 92.5, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
InChIKey: IVEMYQXRDDPYPN-XXWKMLLLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 522.73, ALogP 5.82, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): CCCN1CN(CC(C)=O)C(=O)C12CCN(C)CC2
InChIKey: CKJZBWJFHUDRMJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 267.37, ALogP 0.55, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): O=C(CN(NC1CCN(Cc2ccccc2)CC1)NC1CCN(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccccc1
InChIKey: SQRIUKXVALYAKA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 821.96, ALogP 7.75, HBA 7, HBD 2, PSA 57.33, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCC1CCCCC1
InChIKey: JBHUHGCQDKMGTJ-PKTNWEFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 508.7, ALogP 5.43, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1csc2ccccc12)[C@H](O)C(=O)NO
InChIKey: SKXBXHXMSFHHJI-HBFSDRIKSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.54, ALogP 1.4, HBA 6, HBD 5, PSA 127.76, QED 0.25
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: BQCKRPSACBCWTC-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 602.2, ALogP 5.5, HBA 3, HBD 3, PSA 80.8, QED 0.13
Compound (SMILES): COc1cccc(C23CCN(C)C(CC(=O)C2)C3)c1
InChIKey: RMXPANLFBPCCIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CCCN(c1nc(-c2c(C)cc(C)cc2C)n(CC)n1)C(C1CC1)C1CC1
InChIKey: RRSPPQFSQXBICX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.55, ALogP 5.3, HBA 4, HBD 0, PSA 33.95, QED 0.64
Compound (SMILES): CCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: HJBNEXUPHCOXDH-YPJRHXLCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 328.89, ALogP 4.96, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): Cc1cc2cc(O)c(O)cc2c(C)c1-c1ccc(C(F)(F)F)cc1
InChIKey: IOAHBGWMDCRODI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 332.32, ALogP 5.55, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CC(=O)CN1CN(CCc2ccccc2)C2(CCN(C)CC2)C1=O
InChIKey: RHHBVWHKHKQQTQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 329.44, ALogP 1.38, HBA 4, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): CC(=O)CN1CN(CC2CCCCC2)C2(CCN(C)CC2)C1=O
InChIKey: WASRRYHLDQAOKZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 321.47, ALogP 1.72, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): OCC1NC(CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-YGDHRDKVSA-N
Target: Neutral alpha-glucosidase C (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVW0
Assay: Inhibitory activity against alpha-glucosidase from rat intestinal maltase at concentration 1 mM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CCc1c(O)nc(SCC(=O)c2ccc(C)cc2)nc1Cc1cccc2ccccc12
InChIKey: DIYGRRIDXGQXBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 428.56, ALogP 5.77, HBA 5, HBD 1, PSA 63.08, QED 0.23
Compound (SMILES): CCc1c(O)nc(SCC(=O)c2ccc(OC)cc2)nc1Cc1cccc2ccccc12
InChIKey: JBIGIFDASWZFBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.56, ALogP 5.47, HBA 6, HBD 1, PSA 72.31, QED 0.22
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)COc1ccccc1
InChIKey: IOIKZAWJOSFDMX-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 304.43, ALogP 2.64, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)CCc1ccccc1
InChIKey: ZAJKDVKEEBHKIH-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.46, ALogP 3.2, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)C(C)C)cc1
InChIKey: OXTNFEJOXMBLCK-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 318.46, ALogP 2.82, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: QEWBPSJNNVONFC-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 356.43, ALogP 3.83, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1cccs1
InChIKey: UAHRZSFLMXMQQA-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 301.42, ALogP 3.03, HBA 3, HBD 3, PSA 64.98, QED 0.44
Compound (SMILES): COc1cc2c(cc1NCCN(C)C)nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: XZWDOPOZRGQDBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.94, ALogP 4.57, HBA 7, HBD 2, PSA 66.72, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(C#N)cc1
InChIKey: MXKYFPVNDOVSAQ-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 559.67, ALogP 5.09, HBA 4, HBD 2, PSA 105.54, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(C#N)c1
InChIKey: GANKFCOOGASGPI-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 559.67, ALogP 5.09, HBA 4, HBD 2, PSA 105.54, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C#N
InChIKey: VOZZRRBZOWESIH-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 559.67, ALogP 5.09, HBA 4, HBD 2, PSA 105.54, QED 0.31
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Opioid receptor kappa 1
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: GGDPOHRNDFHTNA-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 618.03, ALogP 6.28, HBA 3, HBD 2, PSA 65.01, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: RGYAEWZDVHSMCE-ACHIHNKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 613.23, ALogP 6.47, HBA 3, HBD 1, PSA 56.22, QED 0.13
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: VKBUMNWFBCDRMF-CONSDPRKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 599.2, ALogP 6.13, HBA 3, HBD 2, PSA 65.01, QED 0.14
Compound (SMILES): COc1ccccc1COC(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: SBFZOBAHSHNRBD-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.53, ALogP 4.7, HBA 4, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): CC(=O)CN1CN(c2ccccc2)C2(CCN(C)CC2)C1=O
InChIKey: QGFDTUQWKWWPBL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 301.39, ALogP 1.35, HBA 4, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): CC(=O)CN1CN(C2CCCCC2)C2(CCN(C)CC2)C1=O
InChIKey: BYEAJQDVLRJCFO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 307.44, ALogP 1.47, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XHPRSCKHNNCQRZ-IXDOHACOSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.46, ALogP 0.88, HBA 5, HBD 5, PSA 141.75, QED 0.35
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(Cl)c1
InChIKey: SIZKUYOITMKTBV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.79, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(NP(=O)(O)O)C(=O)C1CCCC1C(=O)O
InChIKey: FORHJELNQODCPU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 265.2, ALogP 0.13, HBA 3, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): O=C(O)CCc1cc(O)c2n(c1=O)C(C(=O)O)CC2
InChIKey: HMWIHWAAIYAMFZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 267.24, ALogP 0.14, HBA 5, HBD 3, PSA 116.83, QED 0.71
Compound (SMILES): CCCN(c1nc(-c2ccc(C)cc2C)n(C)n1)C(C1CC1)C1CC1
InChIKey: ZUMQPRMXUWIYTN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 338.5, ALogP 4.5, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIKey: SSPWSCFMVXPMNL-RQZCQDPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)c(N)cc3n2n1
InChIKey: PHZRIUMKYNXCCA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 307.7, ALogP 1.4, HBA 8, HBD 2, PSA 115.63, QED 0.54
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: XRUMZMCHUHDEQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 488.59, ALogP 6.15, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(Cl)cc3)CC2)CC1
InChIKey: CHLLENYTSNHZGS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 439.04, ALogP 5.91, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCNCC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MNUMOFSSNQUTGL-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 503.47, ALogP 3.98, HBA 4, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): C/N=C(\NCCCCc1ccccc1)NC(=O)c1ccc(C)cc1
InChIKey: PGAXJFFFHDNFEC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 323.44, ALogP 3.32, HBA 2, HBD 2, PSA 53.49, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: VLLFEUWZRHANMO-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 605.23, ALogP 6.19, HBA 4, HBD 2, PSA 65.01, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1O
InChIKey: JXYBGOIIBBZYGG-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 550.66, ALogP 4.93, HBA 4, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: XWXXVHYNTNIDBW-FGTMMUONSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.49, ALogP 1.14, HBA 5, HBD 5, PSA 127.76, QED 0.34
Compound (SMILES): COc1cc2c(cc1NCCN(C)C)nc(Nc1c(F)cccc1Cl)c1cncn12
InChIKey: OWCYOUGDIGYRQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.9, ALogP 4.4, HBA 7, HBD 2, PSA 66.72, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1F
InChIKey: IEFMFWHANVDXJW-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 552.65, ALogP 5.36, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CC(C)C[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: SGHSVADHKSBPNW-INIZCTEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.35, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: DLIKNFBWOSJTBG-XPKAQORNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 371.35, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): C=CCn1nc(N(CCC)C(C2CC2)C2CC2)nc1-c1c(C)cc(C)cc1C
InChIKey: GAPSVQGSHVCWAI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.56, ALogP 5.46, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIKey: GZYLUVFSBIJQAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.6, ALogP 6.27, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2Cl)nn1C)C(C1CC1)C1CC1
InChIKey: IBWJWBSCMNCZDO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 5.19, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCCC1
InChIKey: QBEOUWADPJEABY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 266.34, ALogP 2.72, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCCCC1
InChIKey: IJDMRUHIMWEFHU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.37, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCC1C
InChIKey: CTBVDSCFQQJTBU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 266.34, ALogP 2.72, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@@H](C)C1
InChIKey: XWESKOHENXWEAX-SNVBAGLBSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2[C@@H](O)[C@H]1O
InChIKey: HKAQGSPFDKETKG-HPZRALQFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 560.69, ALogP 4, HBA 6, HBD 5, PSA 128.12, QED 0.26
Compound (SMILES): COc1cc2c(cc1NCCN1CCOCC1)nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: UBAMOLBWSOXUPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 466.97, ALogP 4.34, HBA 8, HBD 2, PSA 75.95, QED 0.42
Compound (SMILES): COc1cc2c(cc1OCCN1CCOCC1)nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: STQVCPJKSVZHHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 467.96, ALogP 4.31, HBA 8, HBD 1, PSA 73.15, QED 0.43
Compound (SMILES): COc1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIKey: LKDCAIVJHAMVHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 434.62, ALogP 5.26, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CC(C)C[C@H]1C(=O)NCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: REJPFBIOPFMJLO-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined using ([d-Ala2,MePhe4, Gly5-ol]-enkephalin (DAMGO) as the radioligand.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 566.66, ALogP -0.45, HBA 7, HBD 6, PSA 182.96, QED 0.19
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1sc2ccccc2c1Cl)[C@H](O)C(=O)NO
InChIKey: CDYLWJRGXDOWKJ-VCBZYWHSSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.95, ALogP 1.79, HBA 6, HBD 5, PSA 141.75, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCc2cccs2)cc1
InChIKey: QBQQLAJXKVUTGB-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.39, ALogP 2.55, HBA 3, HBD 3, PSA 64.98, QED 0.6
Compound (SMILES): CCCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: JQEVLYWMVMKITJ-QIFDKBNDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 356.94, ALogP 5.74, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): COc1cc2c(cc1NCCN(C)C)nc(Nc1c(C)cccc1Cl)c1cnc(C)n12
InChIKey: RLWBKJAKBDHDLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.96, ALogP 4.88, HBA 7, HBD 2, PSA 66.72, QED 0.43
Compound (SMILES): CN1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1
InChIKey: IAPWULQKEDSAGP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 406.57, ALogP 2.76, HBA 4, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): CC[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: RHSPGIIFRVLNFZ-AWEZNQCLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 343.3, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCCN(c1n[nH]c(-c2c(C)cc(C)cc2C)n1)C(C1CC1)C1CC1
InChIKey: DHXCXIOORFAFJF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 338.5, ALogP 4.8, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2Cl)n(C)n1)C(C1CC1)C1CC1
InChIKey: OHAPFIXJEPEEFO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.34, ALogP 5.19, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(-c3ccccc3)cc2)nc1-c1ccc(Cl)cc1
InChIKey: NHRSCEHQIGPJDS-ISLYRVAYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495.07, ALogP 7.5, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(Cl)cc1
InChIKey: PYNXKEWZLPXUBE-BUHFOSPRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 433, ALogP 6.14, HBA 4, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3ccc(N)cc3n2n1
InChIKey: NYZSNSJFTMYHRW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.25, ALogP 0.74, HBA 8, HBD 2, PSA 115.63, QED 0.52
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ncccn2)CC1
InChIKey: KNABRPZFQMNHQG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 331.38, ALogP 1.45, HBA 7, HBD 0, PSA 84.47, QED 0.83
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCOCC1
InChIKey: MJPJIPUOEWMXBJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 254.29, ALogP 1.17, HBA 5, HBD 0, PSA 64.68, QED 0.75
Compound (SMILES): CCCCCNC1=NCCN1OCCc1ccccc1
InChIKey: HTQPLURMTSSFPB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory activity against N-methyl-D-aspartate glutamate receptor 2A in rat
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 275.4, ALogP 2.61, HBA 4, HBD 1, PSA 36.86, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(N3CCN(C)CC3)ccc2n2cncc12
InChIKey: KFXDFKOIKVEJBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.92, ALogP 4.34, HBA 6, HBD 1, PSA 48.7, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(NCCN(C)C)ccc2n2cncc12
InChIKey: SVKNMLIWRMWYEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.91, ALogP 4.56, HBA 6, HBD 2, PSA 57.49, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(OCc3ccccc3)cc2c1)[C@H](O)C(=O)NO
InChIKey: GNWXHESPUNJCNK-PKTNWEFCSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 541.6, ALogP 2.66, HBA 6, HBD 5, PSA 150.98, QED 0.14
Compound (SMILES): CCCN(c1nc(-c2ccc(Br)cc2C)n(C)n1)C(C1CC1)C1CC1
InChIKey: BDJWEDZATUQOAA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 403.37, ALogP 4.96, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): NCC#Cc1ccccc1
InChIKey: DEHHYUARFKIUDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WGEKOVQGZROQRH-ISWDJSIVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 951.16, ALogP -1.91, HBA 11, HBD 10, PSA 331.5, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WVQGRIDUVVDDMZ-IMEMCKAMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 964.25, ALogP 0.92, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2cc(F)c(F)cc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: GPIRSWQBXHWGSJ-XOKHGSTOSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.44, ALogP 1.16, HBA 5, HBD 5, PSA 141.75, QED 0.33
Compound (SMILES): CCCN(CC1CC1)c1nc(-c2ccc(Cl)cc2Cl)n(C)n1
InChIKey: SRAVLTDSNYABIP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.27, ALogP 4.42, HBA 4, HBD 0, PSA 33.95, QED 0.78
Compound (SMILES): CCCN(CCC)c1nc(-c2ccc(Cl)cc2Cl)n(C)n1
InChIKey: MIQBGUSHWSEBIW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.26, ALogP 4.42, HBA 4, HBD 0, PSA 33.95, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)N[C@H]1c2ccccc2[C@@H](O)[C@H]1O
InChIKey: BNEUUKYSHWONFU-DEKMLIIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 588.75, ALogP 4.78, HBA 6, HBD 5, PSA 128.12, QED 0.21
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(Br)cc3)CC2)CC1
InChIKey: ZVCMZXYHBQKEGX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.49, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCc1c(O)nc(SCC(=O)c2ccc(Cl)cc2)nc1Cc1cccc2ccccc12
InChIKey: DACBUCXALSQBCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.98, ALogP 6.12, HBA 5, HBD 1, PSA 63.08, QED 0.21
Compound (SMILES): COc1cccc(N2CCN(C(=O)n3oc(=O)c(C(C)C)c3C)CC2)c1
InChIKey: LTAYABRJJNJIQM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.43, ALogP 2.67, HBA 6, HBD 0, PSA 67.92, QED 0.84
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCSCC1
InChIKey: NYZIQADSGMWFHP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 270.35, ALogP 1.89, HBA 5, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): N=C(NCCCCc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: ASCNNIHLNNCTAT-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.45, ALogP 4.12, HBA 2, HBD 3, PSA 64.98, QED 0.36
Compound (SMILES): CCCCOc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1
InChIKey: GRLGZDKCJLINRL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.49, ALogP 4.14, HBA 3, HBD 3, PSA 74.21, QED 0.34
Compound (SMILES): COc1cc2nc(Nc3c(C)cccc3Cl)c3cncn3c2cc1OCCN1CCOCC1
InChIKey: ZVKSJHDOWLTBQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.96, ALogP 4.31, HBA 8, HBD 1, PSA 73.15, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HWGROABSIPVQIQ-YCSHWKNNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 454.57, ALogP 3.04, HBA 5, HBD 4, PSA 107.89, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1[N+](=O)[O-]
InChIKey: KBBXXVKUKBWTIG-BDYUSTAISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 559.69, ALogP 4.23, HBA 5, HBD 2, PSA 108.15, QED 0.13
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1C(F)(F)F
InChIKey: LNHCUADMJKYAEC-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 582.69, ALogP 5.34, HBA 3, HBD 2, PSA 65.01, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO
InChIKey: QIEPHWUEHNPMJF-HKBOAZHASA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.48, ALogP 1.08, HBA 5, HBD 5, PSA 141.75, QED 0.25
Compound (SMILES): Cc1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIKey: KXMNHKYDYLLZNM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 418.63, ALogP 5.56, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1c(Cl)cccc1Cl
InChIKey: AYDCRUURSWKYHM-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 583.59, ALogP 5.63, HBA 3, HBD 2, PSA 65.01, QED 0.2
Compound (SMILES): CCCN(c1nc(-c2c(C)cc(C)cc2C)n(C)n1)C(C1CC1)C1CC1
InChIKey: DECAZVXVEKNWNN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.53, ALogP 4.81, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): CCCCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: PYVYQSFRPHLGSU-KXNJDZORSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.97, ALogP 6.13, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CCCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: JQEVLYWMVMKITJ-JTGIGXABSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.94, ALogP 5.74, HBA 2, HBD 1, PSA 29.26, QED 0.61