lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes
Measurement: Ki = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 289.34, ALogP 0.64, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: GKODUQFGYOBNMB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Aichi/193/2004(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: YLEQMGZZMCJKCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y/M184V mutant
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 469.2, ALogP -0.24, HBA 12, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: XRQDFNLINLXZLB-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPa by NMR binding assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(CC(=O)O)cc1
InChIKey: CYWFCPPBTWOZSF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 192.26, ALogP 2.51, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Cc1sc(C)c2c1CCC=C2c1c[nH]cn1
InChIKey: RLKWQKZPCMICPS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 230.34, ALogP 3.47, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: UEJRCQPXIWAFRB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 740.92, ALogP 3.63, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: RLQPQVFXNUEGBZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 726.89, ALogP 3.24, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): Cn1ccnc1CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: YZGQJZATJHVGNR-YMLOERMTSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 552.64, ALogP 2.63, HBA 7, HBD 1, PSA 95.93, QED 0.41
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UZFBINGRHVFVJI-WBCKFURZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 787.96, ALogP 6.27, HBA 8, HBD 4, PSA 153.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GBTCDSUSVMDXPF-FAIXQHPJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 759.91, ALogP 5.84, HBA 8, HBD 4, PSA 153.7, QED 0.11
Compound (SMILES): O=C(O)C(Cc1ccccc1)c1c[nH]cn1
InChIKey: SDEFAJDBJOMGJE-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.24, ALogP 1.82, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): Cc1cc(C)n(CCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: POQMHHDKXWTFHB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human hepatic microsomes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.59, ALogP 5.54, HBA 4, HBD 1, PSA 69.56, QED 0.28
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: UUPITLNVYVCTFW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from cholesterol fed rabbit liver
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.59, ALogP 6.52, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O
InChIKey: GUSIRLMAICXUKB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.64, ALogP 4.09, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): Cc1cc(C)n(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
InChIKey: MTDRWJLSTNOLOR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% activity of the rabbit liver Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.62, ALogP 6.48, HBA 5, HBD 1, PSA 64.96, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HRYITGOEDRTTLM-FRSCJGFNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 747.9, ALogP -3.52, HBA 10, HBD 11, PSA 342.33, QED 0.03
Compound (SMILES): Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O.[Cl-]
InChIKey: MNAHXOPJHCWFKN-UHFFFAOYSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Compound was tested for the competitive inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 274.34, ALogP 1.73, HBA 4, HBD 1, PSA 50.63, QED 0.27
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIKey: ZIFJVJZWVSPZLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 21860 nM (pChEMBL 4.659999847412109)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-]
InChIKey: QELSIJXWEROXOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of NIMP-inhibited human recombinant AChE assessed as dissociation constant of inhibited enzyme-compound complex incubated for 1 to 10 mins by spectrophotometry based Ellman's assay
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): COc1ccc(OC)c(CCN)c1
InChIKey: WNCUVUUEJZEATP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 181.24, ALogP 1.2, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: RNIPJYFZGXJSDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in Swiss mouse serum using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 5.41, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WDFRRHNMLAWMDT-KDXMTYKHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 745.88, ALogP 5.45, HBA 8, HBD 4, PSA 153.7, QED 0.13
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCCNCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: AYOSCIGSRGQEHC-UMSFTDKQSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 741.94, ALogP 4.5, HBA 11, HBD 6, PSA 189.09, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCSCc3csc(C=C(N)N)n3)C2=O)c1
InChIKey: ORKTXEXUNGBQLE-DHUJRADRSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 769.95, ALogP 4.56, HBA 11, HBD 6, PSA 206.16, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OC(=O)NCCCC(=O)NCCSCc4csc(C=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: LOQFTNBNQJALJO-UMSFTDKQSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 755.93, ALogP 4.55, HBA 11, HBD 6, PSA 206.16, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OC(=O)NCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PALXQBXYYREPMI-RWYGWLOXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 773.93, ALogP 6.4, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: IJLVVMDQXVMEAV-WBCKFURZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 787.96, ALogP 6.4, HBA 8, HBD 4, PSA 153.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YZHTWMSZYMJRIF-RWYGWLOXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 773.93, ALogP 6.23, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: PPJODYFRWIXBIM-PCFFTZKOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.62, ALogP 3.86, HBA 5, HBD 1, PSA 78.11, QED 0.43
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-HT 7 receptor in rat hypothalamus membranes using [3H]5-CT as radioligand
Measurement: Ki = 100.9 nM (pChEMBL 7)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)c1
InChIKey: OPZLETNOMBODDJ-MRLTYDNFSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 520.63, ALogP 4.14, HBA 4, HBD 1, PSA 68.88, QED 0.43
Compound (SMILES): CC1(CO)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: WTRKWLHEIVJAHM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.42, ALogP 3.79, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3[nH]c4ccccc4c3C(C)C)cc2)cc1OC
InChIKey: KWAAABBJIYOBAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 550.72, ALogP 6.08, HBA 6, HBD 1, PSA 80.86, QED 0.2
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCNC(=O)CC(=O)NCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: CJNQYXMLTMYGKY-UMSFTDKQSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 784.93, ALogP 3.06, HBA 12, HBD 7, PSA 235.26, QED 0.05
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: MYCAJPNVOBAEJS-RWYGWLOXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 773.93, ALogP 5.88, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: FJDDSMSDZHURBJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 358.18, ALogP 2.46, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 218.26, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: FOUVTBKPJRMLPE-FMIVXFBMSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 364.49, ALogP 5.88, HBA 2, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): CC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: GYFQLJRMPAKHQL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human hepatic microsomal enzyme
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.42, ALogP 4.82, HBA 3, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): COc1cccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)c1
InChIKey: GNWDMICUDNQPEK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gamma-S, binding in Chinese hamster ovarian (CHO) cells
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: YZKUZJRTQSAJNG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gamma-S, binding in Chinese hamster ovarian (CHO) cells
Measurement: EC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 309.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: FFNWMBDISAYHDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity expressed as the concentration which produced a 50% reduction of 5-HT induced contraction in guinea pig ileum; Not evaluable
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 300.79, ALogP 2.43, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: RRGMXBQMCUKRLH-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.51, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey: QPCDCPDFJACHGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 393.35, ALogP -2.68, HBA 8, HBD 5, PSA 196.22, QED 0.18
Compound (SMILES): CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIKey: PUMYFTJOWAJIKF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 319.19, ALogP 3.81, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: FGXDSIINDRBSII-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.45, ALogP 5.11, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UDDWANBKNNHWRB-DXQCBLCSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 872.08, ALogP 5.45, HBA 10, HBD 4, PSA 160.18, QED 0.1
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: MCNFWRDFEGILPS-GWHBCOKCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 858.06, ALogP 5.06, HBA 10, HBD 4, PSA 160.18, QED 0.11
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C
InChIKey: GSMWHFKFNGUYRN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Affinity (pKi) towards human Melatonin receptor type 1B
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 246.31, ALogP 1.87, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: NVUGEQAEQJTCIX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 202.26, ALogP 1.85, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: RCYLUNPFECYGDW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 279.38, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccn1
InChIKey: UYYLCENCUQKANA-MDZDMXLPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cccs1
InChIKey: DDNPADUKGZMCHV-CMDGGOBGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.29, ALogP 3.64, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCNC(=O)CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PUMYZJXXNPHQSD-WBCKFURZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 816.96, ALogP 4.95, HBA 9, HBD 5, PSA 182.8, QED 0.07
Compound (SMILES): Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/O.[Cl-]
InChIKey: QGGXNMYRWYGBRV-UHFFFAOYSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Compound was tested for the competitive inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 296.35, ALogP 2.45, HBA 4, HBD 1, PSA 50.63, QED 0.34
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: MEEJEEVTIVAOJP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.01, ALogP 5.91, HBA 3, HBD 1, PSA 47.26, QED 0.49
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
InChIKey: LUINDDOUWHRIPW-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.73, ALogP 2.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: LMZPSINLCOITEI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 cocaine binding to the dopamine transporter.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc3)cnc2n1
InChIKey: ULAKSKJGSNQDHB-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against recombinant lc dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.45, ALogP 0.25, HBA 10, HBD 6, PSA 212.23, QED 0.28
Compound (SMILES): CN(Cc1ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: OCUWNHFCHDFFHC-OAHLLOKOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against recombinant lc dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.48, ALogP 0.27, HBA 10, HBD 5, PSA 203.44, QED 0.31
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: CIXRLSHQKQIGJK-NTWBUTRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of electrically evoked contractions in guinea pig ileum longitudinal muscle myenteric plexus
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 859.04, ALogP -0.39, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2CC(F)(F)C1N2C
InChIKey: ZYGIBURKMBXCNI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for its ability to inhibit high-affinity uptake of [3H]NE into parietal and occipital cortex in rat
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 297.36, ALogP 4.44, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2C[C@@H](F)C1N2C
InChIKey: IADBQJBYXQKMJN-YYUOFMGYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for its ability to inhibit high-affinity uptake of [3H]NE into parietal and occipital cortex in rat
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 279.37, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: VMFGCGRAIBLAFY-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Agonistic activity against C-C chemokine receptor type 3 by displacing Eotaxin radioligand, using [Ca2+] mobilization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.38, ALogP 3.26, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): NCCCP(=O)(O)O
InChIKey: GSZQTIFGANBTNF-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 139.09, ALogP -0.49, HBA 2, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1O
InChIKey: AETKQQBRKSELEL-ZHACJKMWSA-N
Target: Tubulin alpha 4a (SINGLE PROTEIN), Ovis aries
UniProt: C5ISA2
Assay: Inhibition of Ovis aries (sheep) brain tubulin polymerization assessed as microtubule assembly after 15 min by measuring turbidity based spectroscopic analysis
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(N(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YCGABMLWDJFXJV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.58, ALogP 2.35, HBA 9, HBD 2, PSA 122.84, QED 0.37
Compound (SMILES): NCCCCC(=O)O
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 117.15, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)cc4)no3)[nH]c2n(CCC)c1=O
InChIKey: LUUMHXNHGCCFLN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.5, ALogP 2.39, HBA 10, HBD 2, PSA 146.27, QED 0.35
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC1(C)C)C(=O)NCC(N)=O
InChIKey: DIXNNWRHERAZLO-XYHHVMNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of electrically evoked contractions in guinea pig ileum longitudinal muscle myenteric plexus
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 830.99, ALogP -1.17, HBA 12, HBD 10, PSA 301.24, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-QJCLFNHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of electrically evoked contractions in guinea pig ileum longitudinal muscle myenteric plexus
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: RFEBZPOCGLTDQH-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 252.31, ALogP 3.98, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DLRFLOGSCQCFET-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 552.61, ALogP 1.97, HBA 10, HBD 1, PSA 123.28, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(C)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ICUFEIBYBQGQEY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.55, ALogP 0.26, HBA 10, HBD 1, PSA 123.28, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BVHLYIIHYJFKSI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.62, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.35
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1
InChIKey: OYAQUBKYAKSHOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation at 100 uM after 5 mins by cAMP-competition binding assay relative to CP55,940
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 270.37, ALogP 4.67, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(C(F)(F)F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: STYIIISQZSABJE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 517.51, ALogP 3.31, HBA 8, HBD 2, PSA 119.6, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(Cc5ccccc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IUAQQIVTXLHHSH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 548.65, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.32
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): NC/C=C\C(=O)O
InChIKey: FMKJUUQOYOHLTF-UPHRSURJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 101.1, ALogP -0.41, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: OELFLUMRDSZNSF-BRWVUGGUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 317.43, ALogP 3.26, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: KJHHAPASNNVTSN-KPKJPENVSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DRTYPFFXHWFIAR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 600.64, ALogP 3.78, HBA 11, HBD 2, PSA 171.97, QED 0.16
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: VWJIYARPSDOTCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 623.64, ALogP 4.89, HBA 9, HBD 2, PSA 128.83, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5C(F)(F)F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UGLKCRFKQYPIAS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 623.64, ALogP 4.89, HBA 9, HBD 2, PSA 128.83, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(F)c(F)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YAQACJJXWPVJDC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 485.5, ALogP 2.57, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CCN(C)CC1
InChIKey: FXYDPARKRWHKDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity expressed as the concentration which produced a 50% reduction of 5-HT induced contraction in guinea pig ileum
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 298.77, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX in human PBMC by EIA assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1Sc1ccccc1)c1ccccc1
InChIKey: JKAFBTSIQWNSFP-FWJOYPJLSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.42, ALogP 3.81, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-]
InChIKey: FKXDLEVRTBRRPR-UHFFFAOYSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Compound was tested for the competitive inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.33, ALogP 1.53, HBA 4, HBD 1, PSA 50.63, QED 0.38
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2C[C@H](F)C1N2C
InChIKey: IADBQJBYXQKMJN-KLZNEWFBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was tested for its ability to inhibit high-affinity uptake of [3H]NE into parietal and occipital cortex in rat
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 279.37, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)no3)[nH]c2n(CCC)c1=O
InChIKey: SEXQZYNPMPTFLK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.46, ALogP 2.52, HBA 9, HBD 2, PSA 137.04, QED 0.38
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: YHXLZLPAZVBADQ-BHDTVSORSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: DYICXMIGWKPYRK-XLSWHLDHSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 532.68, ALogP 3.94, HBA 6, HBD 3, PSA 126.07, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: IHLXLTYMJGWSTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 280.33, ALogP 1.83, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55