lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1OC
InChIKey: YWQKIVSBEVCNDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.45, ALogP 2.97, HBA 10, HBD 1, PSA 118.52, QED 0.43
Compound (SMILES): CC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YSUKJNAHJIVKOH-ISJGIBHGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from Melanocortin 5 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.7, ALogP -0.92, HBA 6, HBD 8, PSA 239.68, QED 0.06
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(N)ncnc3n2)cc1
InChIKey: VGEHLSXZXFSLRZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 2.34, HBA 5, HBD 1, PSA 67.93, QED 0.77
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-NSVMSHEGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): NC(C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1
InChIKey: YOTHHWBAADYJST-NSCUHMNNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.26, ALogP 3.26, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-SMIHKQSGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from Melanocortin 5 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against Calpain I activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.53, ALogP 1.94, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-DAESXHAQSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FUZLEHIZFGSVSF-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 302.38, ALogP 2.32, HBA 5, HBD 2, PSA 94.03, QED 0.82
Compound (SMILES): Nc1cccc(C(=O)O)c1
InChIKey: XFDUHJPVQKIXHO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor using [3H]rauwolscine as radioligand
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
InChIKey: OZSZUGKQFYJEMK-UYRXBGFRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.53, ALogP 3.31, HBA 6, HBD 3, PSA 112.24, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(Cl)cc4F)c32)[nH]1
InChIKey: VYCCLXYWLSXHKT-VBKFSLOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.99, ALogP 4.21, HBA 6, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c2ccccc21
InChIKey: CBJZAKJGURGLPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 441.49, ALogP 2.77, HBA 5, HBD 1, PSA 85.85, QED 0.68
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1
InChIKey: ZJXFDKWJAGZFLT-HKWRFOASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.56, ALogP 2.39, HBA 7, HBD 4, PSA 124.27, QED 0.29
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-NKWVEPMBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor using [125 I]DOI as radioligand
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): C=CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: IPKIKTHDWDXHPU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 192.18, ALogP -0.4, HBA 4, HBD 2, PSA 83.54, QED 0.63
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HJYAFKKSAAYVHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 190.16, ALogP -0.95, HBA 4, HBD 2, PSA 83.54, QED 0.57
Compound (SMILES): CC(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: YQYBJEBDZCPCSM-AUSIDOKSSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 594.53, ALogP 1.34, HBA 13, HBD 6, PSA 218.02, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FWEDWNSLCBHVQT-HYBUGGRVSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 636.61, ALogP 2.37, HBA 13, HBD 6, PSA 218.02, QED 0.11
Compound (SMILES): COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KEDQCFRVSHYKLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.58, ALogP 3.21, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BGBFZLZJWJZOCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.45, ALogP 0.89, HBA 6, HBD 2, PSA 94.8, QED 0.82
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-WXFUMESZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from Melanocortin 5 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-VXNXHJTFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from Melanocortin 5 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=S)Nc3ccccc3)CC2)c2ccccc21
InChIKey: HYJMOLTXBOXNCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.57, ALogP 3.33, HBA 5, HBD 2, PSA 80.81, QED 0.57
Compound (SMILES): CC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: VQDPSXHKOQSFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 422.49, ALogP 1.07, HBA 6, HBD 2, PSA 97.88, QED 0.75
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RJGGRENGKYTGDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.51, ALogP 3.13, HBA 5, HBD 1, PSA 68.78, QED 0.69
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1OC
InChIKey: KMWDDWVXVLCLMH-ONEGZZNKSA-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 241.29, ALogP 3.27, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: BVHKIDFKISASAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 538.61, ALogP 3.01, HBA 7, HBD 1, PSA 106.16, QED 0.36
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2c[nH]cn2)cn1
InChIKey: IFHWJTOFROTZBD-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 232.24, ALogP 0.8, HBA 4, HBD 3, PSA 104.89, QED 0.72
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)Nc1nccs1)[C@H](C)N(O)C=O
InChIKey: VPADZEAGMFRILI-ZNMIVQPWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)C)[C@H](C)N(O)C=O
InChIKey: NCKDXXIBASBEEV-MJBXVCDLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.5, ALogP 2.12, HBA 6, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
InChIKey: UWHDYIJAXRNLQS-XQLPTFJDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
InChIKey: WEQCLTHHZZNFDV-ZNMIVQPWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.3
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GVCHCLIZELWQCL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Evaluated for the inhibition of DHFR from L1210 mouse leukemia cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 452.47, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.32
Compound (SMILES): CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O
InChIKey: CVMOEYXHQALNTG-SOLBZPMBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP3)
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.53, ALogP 2.84, HBA 5, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: XWOGNJMNMNHLLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 536.68, ALogP 4.01, HBA 7, HBD 2, PSA 107.11, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: IOLLERXPKZGYRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: SSPKJOYJIAOUSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Evaluated for the inhibition of dihydrofolate reductase from L1210 mouse leukemia cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WFKZHYAJLQEESN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Evaluated for the inhibition of DHFR from L1210 mouse leukemia cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.45, ALogP 1, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: RGDBGIBFYROBCD-YNEHKIRRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 2323 nM (pChEMBL 5.630000114440918)
Descriptors: MW 329.44, ALogP 1.16, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-HZUJVAHNSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): NCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: BMFWWGQJIXNFNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 513.6, ALogP 1.82, HBA 7, HBD 3, PSA 123.9, QED 0.44
Compound (SMILES): O=C(N[C@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-PGRDOPGGSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: WDKADHXAXWKMLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.48, ALogP 0.89, HBA 6, HBD 1, PSA 102.92, QED 0.8
Compound (SMILES): CC(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BRGCUQPQKZURGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 1.48, HBA 5, HBD 1, PSA 85.85, QED 0.85
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: YFDRVUYGJJBGOU-GHXNOFRVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.81, ALogP 4.45, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): CC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: SEJWECNFKLVVFC-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Mus musculus
UniProt: Q9CWJ9
Assay: Concentration inhibiting AICAR formyltransferase enzyme of Lactobacillus casei
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.46, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): Fc1ccc(CCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FECMCOWJDSNXAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-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 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1ccccc1
InChIKey: YUTUVWVPLGSIDM-ICDDCOGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccco3)c2)CC2CCC1N2C
InChIKey: ITEKLFIKJBIAEP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity to norepinephrine (NE) transporter in rat forebrain tissue
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23
InChIKey: HCQHFJBXXMFZHF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.28, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cccc3cccc1c23
InChIKey: SPKXRRWGTBJOFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 404.37, ALogP 4.99, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): c1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: IQRFNUMAKGJEQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: FJENKDXEWRLENI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 384.43, ALogP 3.38, HBA 6, HBD 1, PSA 85.03, QED 0.57
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccccc3)coc2c1
InChIKey: CDSSYLTXYXEANW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: SUFVPROIOBRYEK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BVOSNWUHKBINDI-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.36
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIKey: RPFYDENHBPRCTN-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.37, ALogP 1.81, HBA 8, HBD 1, PSA 99.88, QED 0.49
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12
InChIKey: ULSNKDYWRFKLBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.4, ALogP 2.68, HBA 10, HBD 1, PSA 118.52, QED 0.48
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: YAYRUHPCXIPTID-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.26, ALogP 0.47, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C#CCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey: HTCXWSNPZFYUKL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 204.19, ALogP -0.94, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[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)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): CN(C)CCCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: MSNSHZJXNNLNOS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Compound was tested for its binding affinity towards human H2 receptor
Measurement: Ki = 10131 nM (pChEMBL 4.989999771118164)
Descriptors: MW 297.45, ALogP 3.87, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): CN1CCCC1CCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: GRWARSULWXLZOY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Compound was tested for its binding affinity towards human H2 receptor
Measurement: Ki = 1729 nM (pChEMBL 5.760000228881836)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
InChIKey: BKVIWGRFRKLFIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 554.11, ALogP 3.74, HBA 8, HBD 2, PSA 120.19, QED 0.28
Compound (SMILES): COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC
InChIKey: UVOCSZKGWJOKNN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was evaluated for binding affinity against Alpha-1B adrenergic receptor using radioligand binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.04, ALogP 5.02, HBA 7, HBD 1, PSA 83.25, QED 0.36
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 3909.9 nM (pChEMBL 5.409999847412109)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: XUBVUMLIQBPHGD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory activity against radioligand [3H]paroxetine binding to serotonin transporter (5-HTT) in rat midbrain tissue
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCCC1
InChIKey: PXCSHWXWJPYMAD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Compound was tested for its binding affinity towards human H2 receptor
Measurement: Ki = 3211 nM (pChEMBL 5.489999771118164)
Descriptors: MW 332.49, ALogP 4.73, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Ha-ras farnesylation in DLD-1 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): CN(CCc1ccc(F)cc1)CC1CCCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: XVRWPBKYLFMIHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 460.64, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): Fc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: WPCCYICQOQQNOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: DKISSNPEWQAXRA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.33, ALogP 1.29, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): c1ccc2c(NCCCN3CCCC3)c3c(nc2c1)CCCCC3
InChIKey: AVBATPOOKQCBKS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Compound was tested for its binding affinity towards human H2 receptor
Measurement: Ki = 3781 nM (pChEMBL 5.420000076293945)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): Oc1ccc(-c2cccc(-c3ccc(O)cc3)n2)cc1
InChIKey: OFPOICCBUABQMM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): N#Cc1ccc(O)cc1
InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by stopped-flow CO2 hydration assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 119.12, ALogP 1.26, HBA 2, HBD 1, PSA 44.02, QED 0.56
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-OREGWCPLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CC(C)OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: XDTAJQIDTGQFQG-HYBUGGRVSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 563.56, ALogP 3.81, HBA 10, HBD 5, PSA 179.69, QED 0.2
Compound (SMILES): c1ccc(CCCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CPELCYRAOXWACY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.41
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: ANNRUWYFVIGKHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor in human IMR32 cells assessed as inhibition of CRF-induced intracellular cAMP accumulation after 30 mins by immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): CN(CCCc1ccccc1)C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QYIDZGIRYRGUNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): Fc1ccc(CCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AKCNZFOHJFSRSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.58, ALogP 5.23, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FDTFUBJUWHYSGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): c1ccc(CN2CCC(NCCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PSNHNKLTGOOICN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 400.57, ALogP 5.05, HBA 3, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HZPVRRDNEDXPAJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 208.22, ALogP 0.21, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NXOILRDXHDPZAY-HYBUGGRVSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 578.57, ALogP 2.62, HBA 11, HBD 6, PSA 191.72, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1
InChIKey: RYJIUYPHHDCWNM-YIXXDRMTSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 618.64, ALogP 3.4, HBA 11, HBD 6, PSA 191.72, QED 0.15
Compound (SMILES): CC(C)COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NWNXQPGNDJISRZ-HYBUGGRVSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 578.57, ALogP 2.48, HBA 11, HBD 6, PSA 191.72, QED 0.16
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-RNFRBKRXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at [3H]ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIKey: OHEMBWZZEKCBAS-UUOKFMHZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 287.23, ALogP -2.18, HBA 10, HBD 5, PSA 176.89, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-CRNKYVSFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 = 6347 nM (pChEMBL 5.199999809265137)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: ULGQQNXZFKHRIL-XMSQKQJNSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.52, ALogP 1.84, HBA 11, HBD 6, PSA 191.72, QED 0.18
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VREDQQFDKBEALJ-DYESRHJHSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 536.49, ALogP 1.45, HBA 11, HBD 6, PSA 191.72, QED 0.19
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: MGLBGUZLARZAOR-AUSIDOKSSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 549.53, ALogP 3.42, HBA 10, HBD 5, PSA 179.69, QED 0.21
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JOOTZGPUMCZHLH-XMSQKQJNSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.51, ALogP 3.03, HBA 10, HBD 5, PSA 179.69, QED 0.22
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-AWQADKOQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity towards Adenosine A3 receptor expressed in HEK 293 cells using [125I]AB-MECA radioligand
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: AXDUXMMFIPBLRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.39, ALogP 2.65, HBA 9, HBD 2, PSA 120.29, QED 0.48
Compound (SMILES): O=C(O)c1cccc(O)c1
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-RBZQAINGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Functional activity at the mouse melanocortin 3 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1OC
InChIKey: YWQKIVSBEVCNDE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 419.45, ALogP 2.97, HBA 10, HBD 1, PSA 118.52, QED 0.43
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(N)ncnc3n2)cc1
InChIKey: VGEHLSXZXFSLRZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 265.32, ALogP 2.34, HBA 5, HBD 1, PSA 67.93, QED 0.77
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-NSVMSHEGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1
InChIKey: YOTHHWBAADYJST-NSCUHMNNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 211.26, ALogP 3.26, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.53, ALogP 1.94, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-DAESXHAQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human Protein kinase C delta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FUZLEHIZFGSVSF-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.38, ALogP 2.32, HBA 5, HBD 2, PSA 94.03, QED 0.82
Compound (SMILES): Nc1cccc(C(=O)O)c1
InChIKey: XFDUHJPVQKIXHO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor using [3H]- mesulergine as radioligand
Measurement: Ki = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91