lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: VFOAAIIORKZVIH-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 259.22, ALogP 1.95, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: LYPPZYXXXNFNMF-RIYZIHGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.25, ALogP 1.96, HBA 6, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: WKRHMPKJMUUEFO-OQLLNIDSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.29, ALogP 2.02, HBA 6, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): NC(C(=O)O)c1ccnn1O
InChIKey: IICRPKTXGWIJCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 157.13, ALogP -0.8, HBA 5, HBD 3, PSA 101.37, QED 0.49
Compound (SMILES): CCc1cnn(O)c1C(N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: VFOAAIIORKZVIH-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 259.22, ALogP 1.95, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: LYPPZYXXXNFNMF-RIYZIHGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 289.25, ALogP 1.96, HBA 6, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: WKRHMPKJMUUEFO-OQLLNIDSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 302.29, ALogP 2.02, HBA 6, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): NC(C(=O)O)c1ccnn1O
InChIKey: IICRPKTXGWIJCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Activity at rat recombinant NR1/NR2C receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 157.13, ALogP -0.8, HBA 5, HBD 3, PSA 101.37, QED 0.49
Compound (SMILES): CCc1cnn(O)c1C(N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Activity at rat recombinant NR1/NR2C receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: VFOAAIIORKZVIH-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold in presence of NfsB nitroreductase
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 259.22, ALogP 1.95, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: LYPPZYXXXNFNMF-RIYZIHGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold in presence of NfsB nitroreductase
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 289.25, ALogP 1.96, HBA 6, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: WKRHMPKJMUUEFO-OQLLNIDSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold in presence of NfsB nitroreductase
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 302.29, ALogP 2.02, HBA 6, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): CCc1cnn(O)c1C(N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat NR1/NR2D receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: UCONUSSAWGCZMV-HZPDHXFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in Sf9 cell membranes co-expressing Galphai3beta1gamma2 measured after 90 mins by scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 358.48, ALogP 5.43, HBA 3, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: DBMFNEZMJWKKPU-QGZVFWFLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of rat glucokinase
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.55, ALogP 3.76, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]21
InChIKey: DMZNDCVSESDXQQ-BNIMDDLWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 1.78, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]21
InChIKey: HUTVRUWGJZIBLI-BNIMDDLWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 369.4, ALogP 1.31, HBA 6, HBD 1, PSA 85.4, QED 0.87
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: NZCRJKRKKOLAOJ-XRCRFVBUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 15499.9 nM (pChEMBL 4.809999942779541)
Descriptors: MW 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1
InChIKey: PGHMRUGBZOYCAA-ADZNBVRBSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 709.02, ALogP 7.8, HBA 8, HBD 5, PSA 153.75, QED 0.04
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2s1
InChIKey: NFYMGJSUKCDVJR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 243.33, ALogP 3.38, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21
InChIKey: NWOVIJPASPWBSP-CKENWRIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.38, ALogP 1.59, HBA 5, HBD 1, PSA 72.26, QED 0.78
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1
InChIKey: CHHIZIRVLVBGFB-YUYGLALOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccc3[N+](=O)[O-])C[C@@H]21
InChIKey: MOTWXMLKPRYXNR-VGBQHSPPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.38, ALogP 0.48, HBA 7, HBD 1, PSA 115.4, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AEXGTOIVMLLERR-NBFUAULTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 11790 nM (pChEMBL 4.929999828338623)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2CC(F)(F)C[C@H]2C#N)nc1
InChIKey: UVFFUNUQBNLABG-SZOQZIPDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.38, ALogP 0.74, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: RBIXVHPHNGXTCI-QJTYZATASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1282.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SLZIZIJTGAYEKK-CIJSCKBQSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3210.57
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: ICOOFOPJNLACRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: BOLGHGNEFZUVST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 4.32, HBA 5, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): Cc1ccc2c(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c[nH]c2c1
InChIKey: IVCPUOLRERPDSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl.Cl.Cl.Cl
InChIKey: CDKGGOUDHGSFAF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O
InChIKey: INTXPLVFGPOGKD-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.23, ALogP 4.01, HBA 4, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: YHODYDUROZNEBI-VNDHCKRVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(F)c1
InChIKey: NWHZLDQPCBMVMD-LADRPBIPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: HOVWFESTSSWCQZ-VHWJNRFISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2Cl)nc1)c1c[nH]c2ccccc12
InChIKey: SMRGPXRMTZVWME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.79, ALogP 4.66, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)nc1)c1c[nH]c2ccccc12
InChIKey: BVEOZKOLIKNPKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 4, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): N#Cc1c(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: DMEMEVKGKFAOHJ-KHCSQCDSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(Cl)c1
InChIKey: YJMLPSBGVRXCPM-LADRPBIPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1Cl
InChIKey: XQCDOEXVSJZTAR-VHWJNRFISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(C(F)(F)F)c1
InChIKey: WBCJLZYNWBZUOD-LADRPBIPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: PTOAARAWEBMLNO-KVQBGUIXSA-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 285.69, ALogP -0.3, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: PKVNQQPGIAQMEH-AACLIANESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.43, ALogP 1.38, HBA 5, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: KTNUSPOEGQOANN-AACLIANESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.45, ALogP 1.35, HBA 6, HBD 1, PSA 85.67, QED 0.73
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(N)=O)cc3)C[C@@H]21
InChIKey: UYQNNFAASIIDEZ-KISBBLTOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 371.42, ALogP 0.27, HBA 5, HBD 2, PSA 102.46, QED 0.77
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPHBZEQOLSRPAK-XLCYBJAPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): N#Cc1ccccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: RDCOILYSFOFPMK-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1c(Cl)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XKINFADDUXLVQO-NEYKFGMSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: BAZVSMNPJJMILC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.77, ALogP 2.92, HBA 5, HBD 1, PSA 60.17, QED 0.94
Compound (SMILES): O=c1onc2n1-c1cc(Br)ccc1OC2
InChIKey: MUDRLQRJCGJJTB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 269.05, ALogP 1.48, HBA 5, HBD 0, PSA 57.26, QED 0.73
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1
InChIKey: XCZBGURMWBBFQN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.94, ALogP 5.58, HBA 4, HBD 2, PSA 51.11, QED 0.4
Compound (SMILES): N#Cc1c(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cccc1C(F)(F)F
InChIKey: RTTZWLYGYUQZCZ-NEYKFGMSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): N#Cc1cccc(F)c1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: CLPMLRHDUWYGIQ-YUYGLALOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: HZASUXUBHSYMSK-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIQRUXFNSZAJGP-XHWCBRGXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIKey: UQTZMGFTRHFAAM-ZETCQYMHSA-N
Target: Tyrosine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04177
Assay: Inhibition of rat tyrosine hydroxylase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 307.09, ALogP 0.95, HBA 3, HBD 3, PSA 83.55, QED 0.73
Compound (SMILES): N#Cc1cc(F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: QSMGSHRTJIIOPE-XHWCBRGXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cc(F)cc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: OOUJXBPKJBAPMD-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1cc(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: YFKTXNNRNCXKQC-VNDHCKRVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIKey: NXGCDTBNUXWSGM-XOBFJNJYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 330.37, ALogP -0.04, HBA 6, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]21
InChIKey: CCAHGNFSCCVYCY-QHUBEEEXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 398.36, ALogP 0.98, HBA 6, HBD 1, PSA 85.15, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccs3)C[C@@H]21
InChIKey: JGKLCLPAWVWMML-ZXPJVPCYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 335.41, ALogP 0.63, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]21
InChIKey: KFFWURJBCLXNDL-AUQLDDPISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 1.12, HBA 6, HBD 1, PSA 85.15, QED 0.86
Compound (SMILES): N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIKey: HOKKPVIRMVDYPB-UVTDQMKNSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Binding affinity to Drosophila brain nicotinic acetylcholine receptor assessed as [3H]IMI binding by radioligand binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 252.73, ALogP 2.12, HBA 4, HBD 0, PSA 52.28, QED 0.6
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O
InChIKey: HMSFZCZUJKRFNW-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 308.33, ALogP 0.59, HBA 4, HBD 4, PSA 129.72, QED 0.53
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: SMSXKPZTNBOCFF-MJGOQNOKSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of [3H]D-Asp uptake at human EAAT3 in HEK293 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.46, ALogP 2.22, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: SZVFURKQYHRIBV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.62, ALogP 4.52, HBA 7, HBD 0, PSA 87.28, QED 0.49
Compound (SMILES): COC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IPTIKQIFOOZKAT-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR7
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 233.22, ALogP -0.56, HBA 5, HBD 3, PSA 126.92, QED 0.5
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: YSWVADAJIFHTLV-UHNVWZDZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells assessed as IP1 accumulation by IP-One functional assay
Measurement: EC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 219.19, ALogP -0.65, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): NC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: BFKOJIBMYJQCOV-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5
Measurement: Ki = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 218.21, ALogP -1.25, HBA 4, HBD 4, PSA 143.71, QED 0.42
Compound (SMILES): CNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NIJAFEMYFNBSBE-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5
Measurement: Ki = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 232.24, ALogP -0.98, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZSSSYSCTVWUGPI-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 246.26, ALogP -0.59, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): O=c1oc2cc(O)ccc2s1
InChIKey: SLYPOVJCSQHITR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as activity of carbonic anhydrase 2 esterase activity against 4-nitrophenyl acetate
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 168.17, ALogP 1.56, HBA 4, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): C/C(=C\C=C\[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-JIUSADRUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: FPUKGJMTLUQGFZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at muscarinic M1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.49, ALogP 5.16, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: CJGNMVAAMQAWEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Antagonist activity at serotonin 5HT5A receptor (unknown origin) by PDSP assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.45, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: FCXKPNHKJPFYSO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 388.41, ALogP 3.93, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1
InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N
Target: Kinesin-like protein KIF1B (SINGLE PROTEIN), Homo sapiens
UniProt: O60333
Assay: Inhibition of cloned human Kif1B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.51, ALogP 3.65, HBA 3, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1.Cl
InChIKey: PCHPORCSPXIHLZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: LJGPYHAVJULZAE-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): CC(Oc1ccccc1/C=N/O)C1=NCCN1
InChIKey: JDVBCCBWSXJBJH-OVCLIPMQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.27, ALogP 1.26, HBA 5, HBD 2, PSA 66.21, QED 0.47
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: NCHZAFAGBAEJJJ-BAYITLGHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate solution substrate by double reciprocal Lineweaver-Burk plot and dixon plot analysis
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 408.49, ALogP 4.91, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: LRSMBOSQWGHYCW-MDGZPELGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.5, ALogP 5.93, HBA 4, HBD 3, PSA 77.76, QED 0.3
Compound (SMILES): CC(Oc1ccccc1/C=N/OCc1ccccc1)C1=NCCN1
InChIKey: KUWSYGHOSHDWCB-LPYMAVHISA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.4, ALogP 3.01, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): C=CCc1ccccc1OC(C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): CC(Oc1ccccc1C1CCCC1)C1=NCCN1
InChIKey: WIQCERUTOBWUOL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.36, ALogP 3.11, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CC(Oc1ccccc1C1CCCCC1)C1=NCCN1
InChIKey: RIMQFOFQYZBTDB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.39, ALogP 3.5, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): c1ccc(-c2ccccc2OC(C2=NCCN2)c2ccccc2)cc1
InChIKey: XXOSLSPHUHLICG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 328.42, ALogP 4.48, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
InChIKey: PMXMIIMHBWHSKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 426.49, ALogP 3.08, HBA 7, HBD 1, PSA 84.39, QED 0.69
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2
InChIKey: YKGCBLWILMDSAV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKC theta assessed as inhibition of [33P] incorporation into substrate after 60 mins by scintillation counting
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: RYKSGWSKILPDDY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 420.48, ALogP 4.08, HBA 5, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: UCONUSSAWGCZMV-HZPDHXFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in Sf9 cell membranes co-expressing Galphai3beta1gamma2 measured after 90 mins by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.48, ALogP 5.43, HBA 3, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: DBMFNEZMJWKKPU-QGZVFWFLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 438.55, ALogP 3.76, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: NZCRJKRKKOLAOJ-XRCRFVBUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 15299.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1
InChIKey: PGHMRUGBZOYCAA-ADZNBVRBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 709.02, ALogP 7.8, HBA 8, HBD 5, PSA 153.75, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SLZIZIJTGAYEKK-CIJSCKBQSA-N
Target: Galectin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05162
Assay: Inhibition of GAL2 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 3210.57
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: ICOOFOPJNLACRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: BOLGHGNEFZUVST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 4.32, HBA 5, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): Cc1ccc2c(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c[nH]c2c1
InChIKey: IVCPUOLRERPDSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl.Cl.Cl.Cl
InChIKey: CDKGGOUDHGSFAF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O
InChIKey: INTXPLVFGPOGKD-RGVLZGJSSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 6316 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.23, ALogP 4.01, HBA 4, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2Cl)nc1)c1c[nH]c2ccccc12
InChIKey: SMRGPXRMTZVWME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.79, ALogP 4.66, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)nc1)c1c[nH]c2ccccc12
InChIKey: BVEOZKOLIKNPKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 4, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: PTOAARAWEBMLNO-KVQBGUIXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.69, ALogP -0.3, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPHBZEQOLSRPAK-XLCYBJAPSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate (value corresponds to <25% inhibition when assayed at a 100 uM screening concentration)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): O=c1onc2n1-c1cc(Br)ccc1OC2
InChIKey: MUDRLQRJCGJJTB-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: Inhibition of Pseudomonas aeruginosa ATCC 15692 pvdQ
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 269.05, ALogP 1.48, HBA 5, HBD 0, PSA 57.26, QED 0.73
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1
InChIKey: XCZBGURMWBBFQN-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 422.94, ALogP 5.58, HBA 4, HBD 2, PSA 51.11, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIKey: UQTZMGFTRHFAAM-ZETCQYMHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 307.09, ALogP 0.95, HBA 3, HBD 3, PSA 83.55, QED 0.73
Compound (SMILES): O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIKey: HOKKPVIRMVDYPB-UVTDQMKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Gallus gallus
UniProt: P09482
Assay: Displacement of [3H]nicotine from chick alpha4beta2 nAChR
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 252.73, ALogP 2.12, HBA 4, HBD 0, PSA 52.28, QED 0.6
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O
InChIKey: HMSFZCZUJKRFNW-NEPJUHHUSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of [3H]D-Asp uptake at human EAAT3 in HEK293 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 308.33, ALogP 0.59, HBA 4, HBD 4, PSA 129.72, QED 0.53