lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1(CC(=O)O)CCCC1
InChIKey: FWPVKDFOUXHOKQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 186.21, ALogP 1.5, HBA 2, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: MNQDKWZEUULFPX-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cnccc3Cl)c2n1
InChIKey: KODFPWIFWLGJSM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 275.7, ALogP 1.88, HBA 5, HBD 3, PSA 100.71, QED 0.66
Compound (SMILES): Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1
InChIKey: DOHVAKFYAHLCJP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: VZBILKJHDPEENF-UHFFFAOYSA-M
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.55, ALogP 5.7, HBA 3, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H]3CCCCNC3=O)c2c1C
InChIKey: AWPURNFXMIKEIM-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of [3H]DPCPX to human A1 receptor (hA1) using competition binding assay
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 349.44, ALogP 3.32, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc2c(C(=O)OCC)cnn2c1N
InChIKey: NXFDIPGZEWOPDX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.27, ALogP 0.66, HBA 8, HBD 1, PSA 108.81, QED 0.82
Compound (SMILES): Nc1nc(O)c2[nH]cc([C@H](CC(=O)O)c3cccc(Cl)c3)c2n1
InChIKey: YDWZQOZLILLLMU-SECBINFHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 332.75, ALogP 2.51, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): Oc1[nH]cnc2c(Cc3ccccc3)cnc1-2
InChIKey: QNBBIHMYZYWMII-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 225.25, ALogP 2.21, HBA 3, HBD 2, PSA 61.8, QED 0.7
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H]3Cc4ccccc4[C@H]3O)c2c1C
InChIKey: AQAMSAQCNMJLLH-UYAOXDASSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of [3H]DPCPX to human A1 receptor (hA1) using competition binding assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 370.46, ALogP 4.31, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: TWWMJINRMNPUGZ-ZPKNHPDFSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Difference between inhibition of alpha-chymotrypsin by the UV light and inhibition of alpha-chymotrypsin by the ambient light
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.45, ALogP 4.19, HBA 6, HBD 1, PSA 97.19, QED 0.34
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3C(=O)CC4(CCCC4)CC3=O)co2)CC1
InChIKey: TXCOHHYQPMKABG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 4142 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.61, ALogP 3.99, HBA 7, HBD 0, PSA 79.12, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCC3=O)cs2)CC1
InChIKey: HYROFOKEXWNSCZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.6, ALogP 3.77, HBA 6, HBD 0, PSA 48.91, QED 0.67
Compound (SMILES): COc1ccccc1NC(=N)Nc1ccccc1OC
InChIKey: SUWFNJNGGZUBSG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.32, ALogP 3.16, HBA 3, HBD 3, PSA 66.37, QED 0.59
Compound (SMILES): OCc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: NHBSUQDVNVOGGK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 3064 nM (pChEMBL 5.510000228881836)
Descriptors: MW 365.43, ALogP 3.28, HBA 6, HBD 1, PSA 61.97, QED 0.72
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of peroxidase activity of COX1 in heep seminal vesicle by TMPD assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIKey: BVXOJUBMZXXUTK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 456.49, ALogP 4.46, HBA 5, HBD 1, PSA 78.52, QED 0.38
Compound (SMILES): Cc1ccc2nc(-c3ccc(Br)cc3)cn2c1
InChIKey: OUTIKDPVXLJCLK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.16, ALogP 4.07, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NIOCOJFPGCXNKL-ZKZXETMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 893.01, ALogP -1.74, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)no2)CC1
InChIKey: DXYQOKKQRDKQCQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): CC1=C(C)C(=O)C(Cc2cccnc2)=C(C)C1=O
InChIKey: IPGAFOVEIIWXFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 241.29, ALogP 2.43, HBA 3, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): NC1=Nc2cccc3cccc(c23)N1
InChIKey: UNDUSVBXIVZGOQ-UHFFFAOYSA-N
Target: Na(+)/H(+) antiporter NhaA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P13738
Assay: Antiporter activity in Escherichia coli K12 wild type EcNhaA assessed as effect on lithium chloride-induced pH changes by acridine orange fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 183.21, ALogP 2.21, HBA 3, HBD 2, PSA 50.41, QED 0.66
Compound (SMILES): N#CC(Cc1ccc(O)c(O)c1)C(=N)S
InChIKey: LSTFVBJCPOREHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.27, ALogP 1.69, HBA 4, HBD 4, PSA 88.1, QED 0.27
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3cc([N+](=O)[O-])ccc3c2c1
InChIKey: ZMBBKVGMOIMAPX-ODJFZNCDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.58, ALogP 5.39, HBA 6, HBD 2, PSA 139.75, QED 0.16
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccccc3)c2s1
InChIKey: DBCKRBGYGMVSTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.61, ALogP 2.49, HBA 7, HBD 3, PSA 108.49, QED 0.34
Compound (SMILES): COC(=O)NC1(Cc2ccccc2)CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: CDEOBPMIUCBUHA-RRRZSMBUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.56, ALogP 0.13, HBA 6, HBD 5, PSA 161.08, QED 0.29
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCC3=O)co2)CC1
InChIKey: XPNNGWDHSSEEOO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): O=C1CCCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: ZJEHREFWDSGYHV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 460.58, ALogP 4.69, HBA 6, HBD 0, PSA 62.05, QED 0.51
Compound (SMILES): C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O
InChIKey: PIBKIDIBQULXPL-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  12196 nM (pChEMBL 4.914000034332275)
Descriptors: MW 453.29, ALogP 3.36, HBA 5, HBD 1, PSA 81.16, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: DPJXIUXSMVOLCY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 510.81, ALogP 6.91, HBA 3, HBD 1, PSA 54.34, QED 0.33
Compound (SMILES): CC(C)c1ccc(NC(=N)Nc2ccc(C(C)C)cc2)cc1
InChIKey: WIULPOAMZNPPJM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 295.43, ALogP 5.39, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: YUILXENPZRRLIE-BYIOAJERSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.53, ALogP -0.27, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: XXJAESUNECCYKY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.43, ALogP 2.16, HBA 7, HBD 2, PSA 121.21, QED 0.39
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: UPVWXHAZXKGELN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.43, ALogP 2.45, HBA 6, HBD 1, PSA 100.98, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-RGYGYFBISA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C gamma
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): CNCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: VAPQDNWAJYBPKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by FITC-conjugated DAPI staining
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 280.33, ALogP 2.05, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccccc34)nc21
InChIKey: JKEVDPUWXLGMPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y188L reverse transcriptase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.43, ALogP 4.37, HBA 4, HBD 1, PSA 65.12, QED 0.57
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ncccc34)nc21
InChIKey: NWYOKVNRAZZLMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y188L reverse transcriptase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cc[nH]c3)nc21
InChIKey: GNMFKYCBSKMWKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition against HIV-1 mutant V106A reverse transcriptase at 1 mM
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.37, ALogP 3.22, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(Cl)cc3)c2n1
InChIKey: UUGHFFUUNJFXJA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 274.71, ALogP 2.49, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: LWOQSODVGCORTJ-SYJJWHGVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 452.54, ALogP -1.5, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccc(OC)cc34)nc21
InChIKey: FAUYKFLHHWFNGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y188L reverse transcriptase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 399.45, ALogP 4.38, HBA 5, HBD 1, PSA 74.35, QED 0.55
Compound (SMILES): Nc1nc2c(Cc3ccncc3)c[nH]c2c(=O)[nH]1
InChIKey: MABQSTXKBLIFAR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccccc3O)c2n1
InChIKey: RQCPZIFPORZYES-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): Nc1nc2c(Cc3ccc(OCc4ccccc4)cc3)c[nH]c2c(=O)[nH]1
InChIKey: WCWMEVSHIYVRME-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 346.39, ALogP 3, HBA 4, HBD 3, PSA 96.79, QED 0.52
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: SDLQZKJKHCYBOV-CWORAHIDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.63, ALogP 4.98, HBA 3, HBD 2, PSA 83.47, QED 0.3
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(O)c3)c2n1
InChIKey: KFEIVJHPUHYGLV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: PIIUKKBKYNGKMK-NBJLRHFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.59, ALogP -0.72, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: REGUENFVHBQQHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of PPARgamma agonist from human PPAR gamma receptor
Measurement: IC50 = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 499.61, ALogP 6.91, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CC[C@H]3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D4 expressed in cultured cells or from rat whole brain.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(O)cc3)c2n1
InChIKey: PZTAPFWQMIZJNG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CC(=O)O)c3ccccc3)c2n1
InChIKey: VEDWLJMIJINPSJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 298.3, ALogP 1.85, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: HBXCMGPWVGKNRS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccsc3)c2n1
InChIKey: QDPMHXUWMPNTEQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 246.29, ALogP 1.9, HBA 5, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): N=C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIKey: LRCORPJIFQHXPW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.06, ALogP 4.67, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: IELOKBJPULMYRW-NJQVLOCASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (1 to 298 residues) (unknown origin) using DifMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.79, ALogP 8.9, HBA 4, HBD 1, PSA 72.83, QED 0.17
Compound (SMILES): Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
InChIKey: CULKYGOMWFATON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 274.71, ALogP 2.08, HBA 3, HBD 3, PSA 87.56, QED 0.67
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccccc3Cl)c2n1
InChIKey: UJAUASVSBLUQKK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 102.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 274.71, ALogP 2.49, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): COc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1OC
InChIKey: RRMMAIAIQQHWEX-COPCDDAFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.61, ALogP 3.24, HBA 6, HBD 4, PSA 125.99, QED 0.31
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(Cc2ccccc2)CCC314
InChIKey: DAPVKCQHHYNRTJ-DDFVDHOESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for its ability to displace [3H]U-69593 in CHO cells expressing the cloned Opioid receptor kappa 1
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 450.54, ALogP 4.36, HBA 4, HBD 3, PSA 68.72, QED 0.42
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCC3=O)co2)CC1
InChIKey: OMSACAZYELQJHO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.51, ALogP 2.91, HBA 6, HBD 0, PSA 62.05, QED 0.71
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CCCCC2)CCC314
InChIKey: BUCQPZTYYWJXTA-DDFVDHOESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for its ability to displace [3H]U-69593 in CHO cells expressing the cloned Opioid receptor kappa 1
Measurement: Ki = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 456.59, ALogP 4.74, HBA 4, HBD 3, PSA 68.72, QED 0.52
Compound (SMILES): COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc(/N=N/c2ccccc2)cc1
InChIKey: SVGMDFMENGZGOK-XJPNONJMSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Difference between inhibition of alpha-chymotrypsin by the UV light and inhibition of alpha-chymotrypsin by the ambient light
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 445.48, ALogP 4.68, HBA 7, HBD 1, PSA 106.42, QED 0.29
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)no2)CC1
InChIKey: HUIUQPNWNWZOTQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 398.51, ALogP 2.91, HBA 6, HBD 0, PSA 62.05, QED 0.71
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2cc(-c3ccccc3)[nH]c2c1
InChIKey: ZXYKMMPSNMXKBO-WPKXVAIUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 492.64, ALogP 5.73, HBA 3, HBD 3, PSA 99.26, QED 0.25
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCC3=O)cs2)CC1
InChIKey: XERNBNISTSVJGK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 414.58, ALogP 3.37, HBA 6, HBD 0, PSA 48.91, QED 0.7
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4cc(F)c(C(=O)O)c(F)c4)cc32)cc1
InChIKey: MCFSZZMHXZSCHD-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 447.48, ALogP 6.34, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): O=C1CCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: YEVKDYPUKCQOFQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.55, ALogP 4.3, HBA 6, HBD 0, PSA 62.05, QED 0.54
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: WSQCBOJFDSJLNS-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.5, ALogP 6.06, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GUZXRROFPXJDPK-JCCPNRRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 1467.79
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCCC(=O)O)oc1ccccc12
InChIKey: OUEAEINSYRDRPI-XCXJXHAISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 497.61, ALogP 5.49, HBA 5, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCCC3=O)co2)CC1
InChIKey: LNUAEDPBKADXTB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.56, ALogP 3.69, HBA 6, HBD 0, PSA 62.05, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UIBHSAZABGYEBL-MPQWVWBXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibitory concentration of compound against XIAP BIR3 protein
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1070.26
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CGCXTKPVWBLRRX-AGFHODQESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibitory concentration of compound against XIAP BIR3 protein
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 816.96, ALogP -3.46, HBA 11, HBD 11, PSA 362.64, QED 0.03
Compound (SMILES): C=CC[C@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HQIVDWCSVLHHIC-IGQOVBAYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 296.37, ALogP 0.97, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: KOGZUICFSKKHFC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: In vitro binding affinity against rat neuropeptide Y5 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.55, ALogP 4.72, HBA 5, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)O
InChIKey: UIHIJARXXMWKOD-UVBGQCGDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant towards X-linked inhibitor of apoptosis (XIAP) BIR3 protein was determined
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1525.64
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CCC1CC1
InChIKey: DRQINICDMNYWNJ-NHTMILBNSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P15104
Assay: Ability to induce human glutamine synthetase in skeletal muscle cells
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 380.51, ALogP 5.31, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@H]4CCCO4)CC3)sc1CCO2
InChIKey: PQAHPKKBCMEGKW-LJQANCHMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: In vitro binding affinity against rat neuropeptide Y5 receptor
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.57, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): O=C1CCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: DWRUGEVTFWEDAY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.52, ALogP 3.91, HBA 6, HBD 0, PSA 62.05, QED 0.56
Compound (SMILES): CC(C)=CCN1Cc2cccc3nc(S)n(c23)C[C@H]1C
InChIKey: WTTIBCHOELPGFK-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in mutant HIV-1 strain resistant to Nevirapine (Y181C)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.43, ALogP 3.5, HBA 4, HBD 1, PSA 21.06, QED 0.67
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1
InChIKey: SJFOBBRNTWNCES-AFESJLNVSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P15104
Assay: Ability to induce human glutamine synthetase in skeletal muscle cells
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.5, ALogP 5.5, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): C=CC[C@@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HQIVDWCSVLHHIC-XJFOESAGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.37, ALogP 0.97, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCCN1CCC(c2cccc(C(F)(F)F)c2)C1
InChIKey: YATKXAPVZGTXAR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 257.3, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: WRNXUQJJCIZICJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
InChIKey: FJUKDAZEABGEIH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.47, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3C(=O)c4ccccc4C3=O)co2)CC1
InChIKey: QUFMDMYSYWGKMF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor
Measurement: Ki = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.53, ALogP 3.58, HBA 7, HBD 0, PSA 79.12, QED 0.5
Compound (SMILES): N#CCC(c1cccc(Cl)c1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: OHFLESATPONDTK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: P23492
Assay: Binding affinity against Purine nucleoside Phosphorylase from calf spleen
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.75, ALogP 2.94, HBA 5, HBD 3, PSA 111.61, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCCC21NC(=O)NC1=O
InChIKey: ZMFQWIPCIBDUFU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.27, ALogP 1.07, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Nc1nc(O)c2[nH]cc([C@@H](CC(=O)O)c3cccc(Cl)c3)c2n1
InChIKey: YDWZQOZLILLLMU-VIFPVBQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 332.75, ALogP 2.51, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccccc3)nc12
InChIKey: OBBJGEVEIULNEO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(CCN1CCN(c3ccc(F)cc3)CC1)OCC2
InChIKey: PAHAVOZGHBZJNZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D4 expressed in cultured cells or from rat whole brain.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.49, ALogP 3.67, HBA 5, HBD 0, PSA 34.17, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-QFIPXVFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D3 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): Cc1nc2c(O)[nH]c(N)nc-2c1Cc1ccccc1
InChIKey: ZVKVZMWWGRSWNK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 20201 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.29, ALogP 2.1, HBA 4, HBD 3, PSA 87.82, QED 0.65
Compound (SMILES): Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1C
InChIKey: KCVCZNALVNWOCE-QDSKXPNFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.61, ALogP 3.84, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2
InChIKey: PRQICMQRAXJOCP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibitory activity against radioligand [3H]-WN 35,428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 279.77, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(F)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: WUSMUBXGTIYNCE-WTNAPCKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.55, ALogP 3.36, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: FEBJVBOYUNFEAD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 455.95, ALogP 5.91, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(Cl)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: ATHLMNGFZTVPSA-WTNAPCKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474, ALogP 3.87, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(C(F)(F)F)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CAZNRDJXNQISBA-WTNAPCKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.55, ALogP 4.24, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CC1(C)CCC=[N+]1[O-]
InChIKey: VCUVETGKTILCLC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 113.16, ALogP 1.14, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NKFFKDVJGSLYGD-QIXBOIAMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.6, ALogP 5.25, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: QTPDOBNDVXWFTR-KPALQMBUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.6, ALogP 5.37, HBA 4, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: ABGGBXIEVBJCCD-DUMHOLGYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 467.59, ALogP 5.48, HBA 4, HBD 2, PSA 96.61, QED 0.32
Compound (SMILES): CC(C)Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: XZCOTKRLQZVHTR-NYMACZPPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.66, ALogP 4.42, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: BRIYUCWUDACJRB-SNQAVKKZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 481.62, ALogP 6, HBA 5, HBD 2, PSA 108.19, QED 0.23