lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IZKLDTRUPWVXIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C1C(CC2)C1c1ccncc1
InChIKey: XPZLSAZRILMQEG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of ACTH-stimulated corticosterone biosynthesis in rat adrenal slices
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 251.33, ALogP 3.53, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: BYJYKJYYOSDFFJ-MLCQCVOFSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 604.75, ALogP 0.18, HBA 7, HBD 7, PSA 233.12, QED 0.07
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OBZTVKAUYYDOFM-OZBJQVERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 994.21, ALogP -2.89, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): COc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn(CCN3CCOCC3)c12
InChIKey: CPTXZVAIZCMESQ-QFSZVTIDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity of compound against human cannabinoid receptor 1 in chinese hamster ovary cells by using radioligand CP-55940
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.59, ALogP 3.32, HBA 6, HBD 1, PSA 68.62, QED 0.75
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(OC(F)(F)F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: KJNVAROEESKDMD-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 862.01, ALogP 6.16, HBA 8, HBD 6, PSA 190.36, QED 0.04
Compound (SMILES): COC(=O)c1ccc(Cn2cc(CN3CCCC3)c3ccc(NC(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC4CCCCC4)cc32)cc1
InChIKey: MSQMVNBTMHCQCJ-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 836.05, ALogP 5.05, HBA 9, HBD 6, PSA 207.43, QED 0.03
Compound (SMILES): CSCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: IBZUVHOHXHJQME-OALPUDEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 821.82, ALogP 8.16, HBA 6, HBD 4, PSA 107.5, QED 0.08
Compound (SMILES): CCN(CC)Cc1cn(Cc2ccc(F)cc2)c2cc(NC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC3CCCCC3)ccc12
InChIKey: SYZUWUMWFGCTLQ-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 798.02, ALogP 5.65, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)c1F
InChIKey: ATZZKXSUXVMBKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 383.33, ALogP 4.05, HBA 6, HBD 2, PSA 103.85, QED 0.55
Compound (SMILES): CCCC[S+](CCCC)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: IOBYAZBUUJLUCN-HWTGJJCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by Dipeptidyl peptidase IV purified from CD26-negative C8166 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.84, ALogP 1.81, HBA 6, HBD 5, PSA 162.73, QED 0.28
Compound (SMILES): N[C@H]1CCCCNC(=O)CNC(=O)CNC(=O)c2cc(ccc2COc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DARMIPFDISDYGY-ZEQRLZLVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by Dipeptidyl peptidase IV purified from CD26-negative C8166 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 564.64, ALogP 0.67, HBA 7, HBD 5, PSA 171.96, QED 0.36
Compound (SMILES): CCCCCCCC[S+](CCCCCCCC)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: YTCLTQOYFLZFLO-QNMHLEHBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by Dipeptidyl peptidase IV purified from CD26-negative C8166 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 730.05, ALogP 4.93, HBA 6, HBD 5, PSA 162.73, QED 0.12
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2cccc(O)c2)cc1
InChIKey: MOKIMDDFQVTSMH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 0.664 nM (pChEMBL 9.180000305175781)
Descriptors: MW 458.63, ALogP 5.83, HBA 4, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): Fc1ccc(-c2[nH]ccc2-c2ccncc2)cc1
InChIKey: WJDBZZUDGFGXKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 238.27, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1cc2c(cc1Br)CCC1C(c3ccncc3)C21
InChIKey: BKRNEVWSNKCMMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 330.23, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: VAIVCBYGAFHCOZ-XWGZKPFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.5, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C(/c1ccccc1)c1ccc(C(=O)NCC)cc1)C2
InChIKey: MEXPGTSLRDTLMA-UOFJDMSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 386.54, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\c2ccc(O)c(O)c2)C1O
InChIKey: KRZBCHWVBQOTNZ-VHOZIDCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CJRNHKSLHHWUAB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O
InChIKey: GLGOAFMFRQOUSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.26, ALogP 2.9, HBA 3, HBD 1, PSA 59.31, QED 0.54
Compound (SMILES): NC(=O)CCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: MZGUDDOPVAJERM-RWXFGYRSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 818.75, ALogP 6.67, HBA 6, HBD 5, PSA 150.59, QED 0.08
Compound (SMILES): NC(=O)NCCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: JJWHGZUFYLGJMF-OALPUDEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 847.79, ALogP 6.85, HBA 6, HBD 6, PSA 162.62, QED 0.06
Compound (SMILES): O=C(Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC(Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: KAIRDRAOLOPZSO-SQTCDLSVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 827.76, ALogP 7.37, HBA 6, HBD 5, PSA 136.18, QED 0.07
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccncc3)[nH]2)c1F
InChIKey: GZPQHXFTOBWRKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 432.36, ALogP 4.66, HBA 5, HBD 3, PSA 106.5, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1
InChIKey: XKIAIGOKZQNHID-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 572.67, ALogP 4.06, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: MQSSXWGHQSHMIG-YATWDLPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 818.01, ALogP 5.45, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 214.07
Compound (SMILES): NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: BZTBBVKEKPNNBE-YFKPBYRVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 expressed in HEK293T cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 171.99
Compound (SMILES): NC(=O)[C@@H]1CCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RAYNTFITBYGTEZ-MYGLTJDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: YHLQBUMFTKANHO-LRSLUSHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 583.6, ALogP -1.35, HBA 9, HBD 7, PSA 248.88, QED 0.14
Compound (SMILES): C/C(=C\CC/C=C(\C)CCCC(C)CCC1OC1C)CC/C=C(\C)C(=O)CCC(C)C
InChIKey: YFCULAISKYBFQP-KXRBJZGCSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibition against rat liver Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 430.72, ALogP 8.76, HBA 2, HBD 0, PSA 29.6, QED 0.1
Compound (SMILES): CCCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: DBVBWZUZYDUNJY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.68, ALogP 6.89, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): NCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: IMODMDGXTZAZLS-TYIYNAFKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 776.72, ALogP 6.36, HBA 6, HBD 5, PSA 133.52, QED 0.09
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccncc3)c(-c3cc4ccccc4o3)[nH]2)c1F
InChIKey: XIFPQQYHCBDVIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 404.38, ALogP 4.39, HBA 6, HBD 3, PSA 119.64, QED 0.41
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccncc3)c(-c3ccco3)[nH]2)c1F
InChIKey: YQJXZKKQJNGAQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.32, ALogP 3.24, HBA 6, HBD 3, PSA 119.64, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(F)cc3)n2)cc1
InChIKey: XQALMABJADZMJQ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 558.64, ALogP 4.13, HBA 8, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): COc1ccc(-c2cnn(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1F
InChIKey: TYRWFUXOSSJFMQ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 588.66, ALogP 4.14, HBA 9, HBD 3, PSA 131.26, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: RKIAGHOGEJSAGM-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 608.65, ALogP 5.01, HBA 8, HBD 3, PSA 122.03, QED 0.18
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: IVZJQFCTICWGAA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 541.6, ALogP 3.88, HBA 6, HBD 4, PSA 162.34, QED 0.25
Compound (SMILES): FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCN(CCc2ccccc2)CC1
InChIKey: NYHNMZWAURXHEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 432.55, ALogP 3.49, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: XRBLIXGNWKRKTC-NZTROBLZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of CCK-8 from human Cholecystokinin type B receptor expressing CHO cell membranes 
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 782.9, ALogP 2.48, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2cccc(O)c2)cc1
InChIKey: OMADOVCARNSQAK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 0.222 nM (pChEMBL 9.649999618530273)
Descriptors: MW 466.63, ALogP 5.81, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): C=CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DQQUXSVJOCRLLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 150-207
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 430.43, ALogP 3.57, HBA 9, HBD 2, PSA 124.4, QED 0.39
Compound (SMILES): NCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: SWPAWRHBFNDXEU-RWXFGYRSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 790.74, ALogP 6.75, HBA 6, HBD 5, PSA 133.52, QED 0.08
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: OJRPKGHYHXYQNY-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 818.8, ALogP 7.53, HBA 6, HBD 5, PSA 133.52, QED 0.06
Compound (SMILES): C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-]
InChIKey: CXYRUNPLKGGUJF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CCCCCNC(=O)C(N)Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1
InChIKey: IVGIJUNTVQKKSX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 441.48, ALogP 2.31, HBA 5, HBD 4, PSA 150.03, QED 0.33
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2cccc(OC)c2)cc1
InChIKey: WYTZVAKESSXSGN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 57.74 nM (pChEMBL 7.239999771118164)
Descriptors: MW 501.07, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): Oc1c(F)c(F)c(Cn2cc[nH]c2=S)c(F)c1F
InChIKey: KYIHFYLXPPNAKG-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (56-72).
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 278.23, ALogP 2.86, HBA 3, HBD 2, PSA 40.95, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YZYFOKXDBHHJLB-IUCAKERBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 228.1
Compound (SMILES): Cc1cccc2nc(N[C@H](C)c3ccc(Br)cc3)oc(=O)c12
InChIKey: IBEVHLOERUNRSM-LLVKDONJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human leukocyte elastase (HLE)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.22, ALogP 4.43, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: OZYJDHXKMVNNPB-CQSZACIVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human leukocyte elastase (HLE)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.46, ALogP 5.02, HBA 6, HBD 2, PSA 93.46, QED 0.64
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1ccccc1N1CCCCC1
InChIKey: QSWCRQMLTDDNGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.39, ALogP 3.12, HBA 4, HBD 2, PSA 98.15, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2cccc(OC)c2)cc1
InChIKey: KBVWPYDGDISCMU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 472.65, ALogP 6.14, HBA 4, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): Oc1cc(Cl)c(Cn2cc[nH]c2=S)c(Cl)c1
InChIKey: PDNOXCRMLLXBNL-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 275.16, ALogP 3.61, HBA 3, HBD 2, PSA 40.95, QED 0.82
Compound (SMILES): S=c1[nH]ccn1Cc1ccc(Cl)cc1
InChIKey: VCGVPCBVKFXEQA-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 224.72, ALogP 3.25, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): CN(C)c1ncnc2c1ccn2C1OC(CO)C(O)C1O
InChIKey: CYLYFNNDWSNWPM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1448 nM (pChEMBL 5.839000225067139)
Descriptors: MW 294.31, ALogP -0.89, HBA 8, HBD 3, PSA 103.87, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C(F)=C[C@@H](O)[C@H]1O
InChIKey: BKOIRYNJVRCWLG-LPBLVHEISA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: In vitro inhibitory activity against recombinant S-adenosyl-L-homocysteine hydrolase obtained from human placenta
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.22, ALogP -0.46, HBA 7, HBD 3, PSA 110.08, QED 0.63
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OC1CC(OC(=O)/C=C\c2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O
InChIKey: YDDUMTOHNYZQPO-VHOZIDCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
InChIKey: FSRCMOQVSVRBJH-ACCUITESSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 588.64, ALogP 1.4, HBA 7, HBD 5, PSA 213.27, QED 0.12
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1CCO)c1ccccc1C(=O)O
InChIKey: ZJTFWBVAFXIMFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 329.31, ALogP 1.67, HBA 4, HBD 3, PSA 115.14, QED 0.72
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1Cc1ccccc1)c1ccccc1C(=O)O
InChIKey: AIRWUUDFTYLFDG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human was determined
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 375.38, ALogP 3.72, HBA 3, HBD 2, PSA 94.91, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: GZSMHJAFZVYLOV-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 624.64, ALogP 4.89, HBA 9, HBD 3, PSA 131.26, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(F)c(F)c3)n2)cc1
InChIKey: WHTFIFFVTHLNDG-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 576.63, ALogP 4.27, HBA 8, HBD 3, PSA 122.03, QED 0.2
Compound (SMILES): FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(COc2ccccc2)CC1
InChIKey: PQKNFAWAMLXULV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 451.52, ALogP 4.72, HBA 5, HBD 1, PSA 58.97, QED 0.42
Compound (SMILES): FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1
InChIKey: OZJBTWVMOLMZSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.52, ALogP 4.61, HBA 5, HBD 1, PSA 58.97, QED 0.43
Compound (SMILES): FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: INBTVCOPSDFUHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.52, ALogP 4.88, HBA 4, HBD 1, PSA 49.74, QED 0.45
Compound (SMILES): Cc1c(NC(=O)CN(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: BZJQWZIPYSIFCK-CQSZACIVSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory concentration against human chymotrypsin
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.45, ALogP 3.17, HBA 6, HBD 2, PSA 87.47, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3nc(N[C@H](C)c4ccccc4)oc(=O)c3c2C)cc1
InChIKey: JIKNMJSADNYLOE-MRXNPFEDSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory concentration against human chymotrypsin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 465.53, ALogP 4.48, HBA 7, HBD 2, PSA 110.53, QED 0.41
Compound (SMILES): Cc1c(N(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: MMIIFAUWTYKIQS-CYBMUJFWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human leukocyte elastase (HLE)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 323.4, ALogP 3.74, HBA 5, HBD 1, PSA 58.37, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: FNRFRMQWGSYIMM-OYKWTTPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of CCK-8 from human Cholecystokinin type B receptor expressing CHO cell membranes 
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 803.32, ALogP 2.83, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC(CCO)C(=O)[O-])O1.[Na+]
InChIKey: YOTNNAYDAIWASY-WPKFVGICSA-M
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human Glucocorticoid Receptor
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 570.65, ALogP 2.94, HBA 8, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(C(C)C)c1)NC(C)=O
InChIKey: ASONNPNGTUIILG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 525.6, ALogP 3.61, HBA 5, HBD 4, PSA 153.11, QED 0.24
Compound (SMILES): CC(CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: QMDVYSZKHYCAPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.59, ALogP 5.68, HBA 4, HBD 1, PSA 49.74, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2C1C(O)C(O)C2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC12
InChIKey: WOSUREDDZAHDRQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Accumulation of inositol phosphate in 1321N1 astrocytoma cells expressing human P2Y1 purinoceptor
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.22, ALogP -0.97, HBA 13, HBD 7, PSA 269.9, QED 0.21
Compound (SMILES): CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC2CCOC2=O)O1
InChIKey: XAXUUHRSYQHGOZ-FXCZEWEHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human Glucocorticoid Receptor
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 552.64, ALogP 3.42, HBA 8, HBD 1, PSA 99.13, QED 0.53
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CCO)c1)NC(C)=O
InChIKey: NHZTZSVMKOTCHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.57, ALogP 2.02, HBA 6, HBD 5, PSA 173.34, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: WRPLGMBDXVBPEG-VGXZEHLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 981.17, ALogP -2.55, HBA 12, HBD 14, PSA 416.05, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: CZWWJMLXKYUVTQ-VCZUSBFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1137.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: XPAZYWMYTUESNI-ZHHDAEQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1234.48
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](C)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: AQXYHKIZMZEAGF-ZKSYIDMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards cloned human Opioid receptor kappa 1 in CHO cell membranes.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1375.69
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: LRIRHXFFCRDGFC-SUECKSNHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of CCK-8 from CHO cell membranes expressing human Cholecystokinin type A receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 837.33, ALogP 3.72, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): Fc1ccc(CCC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: MEAOKWVLTATSAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.55, ALogP 5.26, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): Fc1cccc(CCC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: GTODTBQKTGFPQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.55, ALogP 5.26, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): Brc1ccc2c(-c3c[nH]c(-c4c[nH]c5ccccc45)n3)c[nH]c2c1
InChIKey: OWBTWZBJRVBXIC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.25, ALogP 5.47, HBA 1, HBD 3, PSA 60.26, QED 0.38
Compound (SMILES): Brc1ccc2c(-c3nc(-c4c[nH]c5ccccc45)c[nH]3)c[nH]c2c1
InChIKey: XSZLSJCZRNPIOM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.25, ALogP 5.47, HBA 1, HBD 3, PSA 60.26, QED 0.38
Compound (SMILES): Fc1cccc(CCN2CCN(CC(F)(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: TUAYXHNSNXKMSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.53, ALogP 3.93, HBA 5, HBD 1, PSA 52.98, QED 0.43
Compound (SMILES): Oc1c(F)cc(Cn2cc[nH]c2=S)cc1F
InChIKey: UCQCUJWREUJRPA-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (0.060-0.0877).
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 242.25, ALogP 2.58, HBA 3, HBD 2, PSA 40.95, QED 0.79
Compound (SMILES): Oc1c(Cl)cc(Cn2cc[nH]c2=S)cc1Cl
InChIKey: YBQFPSKXRQURDW-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 275.16, ALogP 3.61, HBA 3, HBD 2, PSA 40.95, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ILBHHEXPXBRSKB-FWEHEUNISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 711.82, ALogP -1.62, HBA 9, HBD 10, PSA 293.45, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: DIXKOJUSHXZXKB-QKUYTOGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 868.01, ALogP -3.09, HBA 11, HBD 13, PSA 386.95, QED 0.02
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: YQQZCZBPEZRSPG-TVRLZWIASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of CCK-8 from CHO cell membranes expressing human Cholecystokinin type A receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 816.92, ALogP 3.38, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: YQQZCZBPEZRSPG-NGIIJNKUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of CCK-8 from CHO cell membranes expressing human Cholecystokinin type A receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 816.92, ALogP 3.38, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4cccc(C)c4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: MUMOPRWXBPTVQF-YATWDLPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 806.07, ALogP 5.96, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): O=C(O)CCC(CCCC(=O)NO)C(=O)O
InChIKey: SFUVFBUNWNKLJH-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for the neuroprotective effect determined by inhibition of GCP II
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 233.22, ALogP 0.23, HBA 4, HBD 4, PSA 123.93, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: CZKNSZUJCJHTTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 290.34, ALogP 1.26, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1Cl
InChIKey: GYOGVJQBZCLNOQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.72, ALogP 2.95, HBA 3, HBD 2, PSA 40.95, QED 0.79