lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1Cl
InChIKey: PVSOSEFQZZHTGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1
InChIKey: RWENIGNIQPVFGL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.55, ALogP 3.11, HBA 8, HBD 2, PSA 107.37, QED 0.3
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
InChIKey: CLEYUUPWDKQMML-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Cl.O=c1n(C[C@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-ZCDMFCAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)C2
InChIKey: POGMNGBOVVGHGD-RBBKRZOGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 470.6, ALogP 1.86, HBA 6, HBD 3, PSA 103.67, QED 0.47
Compound (SMILES): CC(C)N1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: MMWVEAWQNYFYOU-IRLDBZIGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.46, ALogP 4.14, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: TWIZVLLSPWGXFD-IRLDBZIGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 331.46, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): CC1CCCN1CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIKey: VLJYRARAGISBAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 516.3, ALogP 5.11, HBA 4, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: LBKCSOUMADYGHM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 394.45, ALogP 2.2, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: HZTQDRLCDGHQSA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.53, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WVAIZSKMOMDPIT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 380.42, ALogP 2.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: KJDPTHLLJDQIMT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.51, ALogP 2.81, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Fc1ccc2[nH]ccc2c1
InChIKey: ODFFPRGJZRXNHZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: HHNBSZFQIIWTAP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli guaB assessed as NADH production by fluorescence assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 275.74, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cccc(N3CCCC3)c2)o1
InChIKey: OIZAATYLDAIHIC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.39, ALogP 3.17, HBA 6, HBD 2, PSA 97.28, QED 0.7
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2nnc(-c3ccccc3N)o2)c1
InChIKey: ANWCCOIQPJIQLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.37, ALogP 2.27, HBA 7, HBD 2, PSA 112.5, QED 0.65
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 408.45, ALogP 5.06, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n[nH]1
InChIKey: INFAZCALLSRXIC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.87, ALogP 3.85, HBA 3, HBD 3, PSA 78.01, QED 0.72
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: XCILVOURWDGPPK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 1526 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: MHUVBEVSTPEVTL-OLFWVHGBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1021.28
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: IMSYGYSLWIQMRP-OFRSTLCMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1334.64
Compound (SMILES): COCc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MNNAJXPKIBKJNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 339.36, ALogP 1.79, HBA 7, HBD 2, PSA 116.16, QED 0.7
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1cc2c(c(Cl)n1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: VSCNEMQPXDDNNG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.45
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BWGKFZUZSRUEHZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 369.47, ALogP 4.44, HBA 2, HBD 2, PSA 51.89, QED 0.56
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CC=C(c2c[nH]c4ccccc24)CC1)O3
InChIKey: UIMJQPQEOBBSKO-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 411.51, ALogP 4.95, HBA 4, HBD 1, PSA 50.38, QED 0.52
Compound (SMILES): CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: ZYFTUIURWQWFKQ-QIAGQCQHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPAR-gamma-dependent transcription expressed in human MCF7 cells assessed as induction of PPRE-reporter gene expression after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.45, ALogP 5.49, HBA 3, HBD 1, PSA 80.44, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Chinese hamster ovary cells heterologically expressing alpha-1C subunit
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2[nH]ncc2c1N1CCOC(CN)C1
InChIKey: RCMLOOJGYJFCJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.34, ALogP 0.3, HBA 7, HBD 2, PSA 106.36, QED 0.78
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus CrtM
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KMCJHDQNROFVKK-IYXVXCLMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XEUJIKABFNCODT-KCDITZHISA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of GST-tagged human LAR
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 540.79, ALogP 8.53, HBA 3, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): COC(=O)[C@]1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@H]1O)C(=O)NC4=O
InChIKey: DMECWJSRBVZTGX-DXPJPUQTSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.45, ALogP 2.06, HBA 8, HBD 3, PSA 122.79, QED 0.26
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)ncn23)CC1
InChIKey: KOFYUIUZURNMRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: QJVAZVIZFQCHAQ-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.87, ALogP 2.18, HBA 5, HBD 2, PSA 99.81, QED 0.71
Compound (SMILES): Clc1nccc2c(CN3CCN(c4ccccc4)CC3)c[nH]c12
InChIKey: CIQQYYDWFNUHDM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccc(Br)cc12
InChIKey: WAHJVVBFOFEHSE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant MEK1 expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.37, ALogP 4.07, HBA 7, HBD 1, PSA 86.74, QED 0.35
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQZVHCZFLVUVMO-KHEMJLMASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 336.29, ALogP 2.65, HBA 4, HBD 1, PSA 56.73, QED 0.42
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from human 5HT3 receptor expressed in HEK293 cells
Measurement: IC50 > 3160 nM (pChEMBL 5.5)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCC#N)c1-c1cc(F)cc(F)c1
InChIKey: LJTOZIFFXNLWEQ-PBHICJAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.4, ALogP 4.03, HBA 4, HBD 1, PSA 53.64, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(F)cc1)CO2
InChIKey: AUXBNOADBOUOEQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.26, ALogP 3.65, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(N1CCCCC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using 7-amino-4-methylcoumarine amide as substrate preincubated for 1 hr by fluorimetry
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): N#Cc1cccnc1NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: HYUPCNJXAHVNMI-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.44, ALogP 2.73, HBA 5, HBD 2, PSA 95.04, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(C(F)(F)F)nc1)Cc1cc(F)c(F)cc1F
InChIKey: JUMMJPACZXTMNS-HIFRSBDPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.42, ALogP 3.88, HBA 4, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncccn1)Cc1cc(F)c(F)cc1F
InChIKey: DWDQEEKCGYZRIY-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.41, ALogP 2.26, HBA 5, HBD 2, PSA 84.14, QED 0.71
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc(F)cc1
InChIKey: OZTGQDLSVFQODS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.44, ALogP 4.7, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIKey: WAEFMWFDIQGYNB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.49, ALogP 4.63, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2F)o1)OCc1ccccc1
InChIKey: HKDBPJQAVBFZOS-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 344.37, ALogP 3.71, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: RDNLYOYTMRDEBY-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: YYCOWMQMXNLRHZ-DXWKFQSLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(C1CCC1)[C@H]1CCNC1
InChIKey: CZVBECXOXXYCQD-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JQNVCUBPURTQPQ-XDWLXSIGSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 480.64, ALogP 1.71, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: SKAPWNQXRANDFK-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 296.37, ALogP 2.91, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(C1CCC1)[C@H]1CCNC1
InChIKey: RVLRGNBXYBRGGM-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cn1cc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)cn1
InChIKey: MNHLKDOPYXSVAC-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.54, ALogP 2.1, HBA 7, HBD 2, PSA 117.63, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: RCRODOVSLLRLGH-WOFUPGFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 730.87, ALogP 5.17, HBA 8, HBD 5, PSA 179.74, QED 0.08
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2nncs2)c1)NC(=O)c1ccccc1
InChIKey: AVUGRCORGNXBOQ-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.46, ALogP 2.19, HBA 6, HBD 2, PSA 107.77, QED 0.6
Compound (SMILES): Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)s1
InChIKey: MFUOFOQCNPUGAP-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.58, ALogP 2.53, HBA 8, HBD 2, PSA 125.59, QED 0.52
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GSZRZMZTHWSNFG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human whole blood assessed as eosinophil shape change
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.25, ALogP 3.52, HBA 5, HBD 1, PSA 89.26, QED 0.73
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3nccs3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: GRQYMCJQVKMJAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 585.8, ALogP 8.33, HBA 7, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: XCSLJQFPTAZKDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution after 10 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 248.19, ALogP 1.01, HBA 5, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-AWEZNQCLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CC(C)N(C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)C(C)C
InChIKey: REOBNFLADWQZGO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 404.55, ALogP 4.89, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ncc(C2=CC3(CCNCC3)Oc3ccccc32)cn1
InChIKey: XJMZTKMOFXBEGY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 378.48, ALogP 2.9, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: ANOKEIWYHCYLAM-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 280.37, ALogP 2.81, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(C)c1
InChIKey: JXKIEMQPJWXXMU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.53, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: FSLXJUDEBBIVKO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.52, ALogP 5.25, HBA 4, HBD 4, PSA 99.37, QED 0.16
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C)c2)cc1)C(=O)O
InChIKey: RVWOTZLCSHAAGT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): COCCCOc1cc(CN(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: GKGIFKZUIBKKDS-HJOGWXRNSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of rat renin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 552.76, ALogP 2.3, HBA 8, HBD 4, PSA 149.37, QED 0.19
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2C(C)C)cc1)C(=O)O
InChIKey: ITNPHPQZKZCHCC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.58, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1
InChIKey: SFTDLGJIDMULGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of lipopolysaccharide-induced TxB2 production after 30 min by enzyme immunoassay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 399.44, ALogP 4.31, HBA 5, HBD 1, PSA 71.95, QED 0.83
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C
InChIKey: BOWMTWSMHYUISC-UKILVPOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.64, ALogP 1.91, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(F)(F)F)cc13)N(C)S(=O)(=O)CC2
InChIKey: JBSIWTPPHNMPRR-LADGPHEKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 566.65, ALogP 3.23, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): Cc1cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c1O
InChIKey: IYKAYCYVRWTIHM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 696.76, ALogP 6.3, HBA 8, HBD 8, PSA 179.58, QED 0.1
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: LDIUIXFIAWISPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 coincubated with compound
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.49, ALogP 5.67, HBA 5, HBD 2, PSA 72.94, QED 0.37
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: DERMXGZWGLKTNH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP in human HeLa cells assessed as stabilization of ubiquitin-tagged luciferase after 24 hrs by reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 268.34, ALogP 4.26, HBA 4, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C(C)C)c2n1
InChIKey: DMSVLPBDBXCIAW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by microtiter plate assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.55, ALogP 4.5, HBA 6, HBD 1, PSA 81.93, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc4ccccc4c3)nc3ccccc23)n[nH]1
InChIKey: PNPJKSYXKMALSP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 383.48, ALogP 5.71, HBA 5, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: WQXSBOMBIFWLFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.09, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: JMMLZWNYIVVPOH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.13, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc2c1CCCS(=O)(=O)N2C
InChIKey: WQHZROCXTAISEJ-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 618.72, ALogP 4.34, HBA 6, HBD 4, PSA 110.77, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C
InChIKey: CXEAEKCTSODPSS-LADGPHEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 556.65, ALogP 3.07, HBA 6, HBD 4, PSA 110.77, QED 0.32
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90 under non-reducing conditions in absence of TECP
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): Cl.O=c1n(C(CO)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: HFXPIFNAGAJYQT-GGTCQWKLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.57, ALogP 2.79, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNc4ccc(OC)cc4)cc13)NS(=O)(=O)CCC2
InChIKey: PZOWVJSFRDNGMG-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 576.72, ALogP 4.17, HBA 7, HBD 4, PSA 121.69, QED 0.22
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: CXRCFQKCULIFAC-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-YYHZLDICSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): Cc1ccc([C@H]2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-HNCPQSOCSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): Cc1ccc(C2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): Cc1ccc([C@@H]2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-PPHPATTJSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIKey: JRRNZNSGDSFFIR-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-QCBZKDDCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VFTAGJFGUKLKPJ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 340.39, ALogP 4.79, HBA 3, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with NCOR2 using fluorogenic tetrapeptide RHKKAc as susbtrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: RKGYJVASTMCSHZ-UHFFFAOYSA-N
Target: NADPH oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY0
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Family selectivity: Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1792, AID1796, AID1823, AID2532, AID2538, AID2539, AID2541, AID2545, AID2556, AID2664, AID2752, AID2773, AID2808, AID2819, AID434953, AID434974, AID434997, AID463255, AID488778, AID504381, AID504410] Panel member name: NOX3 Selectivity
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 267.27, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c1O
InChIKey: GWXWVWQUYKMTOZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 741.62, ALogP 8.8, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C(/C=C/c1cc(O)cc2c1[C@H](C(O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YLSNESYAOIRZEA-AVPWDRFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 720.64, ALogP 3.13, HBA 14, HBD 10, PSA 281.2, QED 0.04
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OC2(C(=O)O)CCC2)c1
InChIKey: NEIOEHYODVHBBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.95, ALogP 7.17, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccn1
InChIKey: QFORJOQLCRHFAV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1
InChIKey: RWENIGNIQPVFGL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.55, ALogP 3.11, HBA 8, HBD 2, PSA 107.37, QED 0.3
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
InChIKey: CLEYUUPWDKQMML-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Cl.O=c1n(C[C@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-ZCDMFCAKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: LBKCSOUMADYGHM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.45, ALogP 2.2, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: HZTQDRLCDGHQSA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 436.53, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WVAIZSKMOMDPIT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.42, ALogP 2.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: KJDPTHLLJDQIMT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 398.51, ALogP 2.81, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 40640 nM (pChEMBL 4.389999866485596)
Descriptors: MW 408.45, ALogP 5.06, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: XCILVOURWDGPPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: MHUVBEVSTPEVTL-OLFWVHGBSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1021.28
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: IMSYGYSLWIQMRP-OFRSTLCMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1334.64
Compound (SMILES): COCc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MNNAJXPKIBKJNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 339.36, ALogP 1.79, HBA 7, HBD 2, PSA 116.16, QED 0.7