lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIKey: HDOZVRUNCMBHFH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.87, ALogP 4.88, HBA 3, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NVKAWKQGWWIWPM-ABEVXSGRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIKey: RKLNONIVDFXQRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Binding affinity for Protein kinase C eta C1b domain
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 504.62, ALogP 2.63, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Chromodomain-helicase-DNA-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14839
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(F317I)-non phosphorylated kinase domain
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccc1
InChIKey: NFBAXHOPROOJAW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 222.24, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XRCFXMGQEVUZFC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIKey: JTEGQNOMFQHVDC-NKWVEPMBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 229.26, ALogP -0.59, HBA 7, HBD 2, PSA 90.37, QED 0.7
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay
Measurement: Ki = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIKey: KVWDHTXUZHCGIO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 312.44, ALogP 3.44, HBA 5, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1397.5 nM (pChEMBL 5.860000133514404)
Descriptors: MW 383.52, ALogP 2.86, HBA 6, HBD 1, PSA 48.3, QED 0.8
Compound (SMILES): CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIKey: HDOZVRUNCMBHFH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.87, ALogP 4.88, HBA 3, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NVKAWKQGWWIWPM-ABEVXSGRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIKey: RKLNONIVDFXQRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity for Protein kinase C theta C1a domain
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 504.62, ALogP 2.63, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): c1ccc2sc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: BYHKGNWKJMGHGE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 353.45, ALogP 3.35, HBA 6, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-RMKNXTFCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LECUUDCCVOYUHG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4 receptor
Measurement: Ki = 176.8 nM (pChEMBL 6.75)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: GFBKORZTTCHDGY-UWVJOHFNSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.64, ALogP 3.47, HBA 5, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21
InChIKey: QHYRELLXJDJBHO-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
InChIKey: PLIGPBGDXASWPX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 883.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.45, ALogP 4.25, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: VNWSJGQXBGKBED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was determined using [3H]LSD as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): CCCCOC(=O)c1ccc(N)cc1
InChIKey: IUWVALYLNVXWKX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 193.25, ALogP 2.23, HBA 3, HBD 1, PSA 52.32, QED 0.45
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: FQCPPVRJPILDIK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.28, ALogP 4.42, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: UJELDYRUBKQNKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was determined using [3H]LSD as radioligand
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 1, PSA 45.47, QED 0.81
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.37, ALogP 2.92, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIKey: PBBGIYKMAVNTAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was determined using [3H]LSD as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.55, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIKey: OVDROBGSEQOKQB-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CHO cells using [3H]5-HT
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 370.47, ALogP 2.71, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: FGPJTMCJNPRZGF-JXMROGBWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 225.31, ALogP 2.39, HBA 4, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: YQHMWTPYORBCMF-ZZXKWVIFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: PSYVAIWGYVDYHN-FNORWQNLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(F)c2)cc1
InChIKey: LPYYOHCTDGHYSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-NSTWBPGMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 1551000 nM (pChEMBL 2.809999942779541)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(O)COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: DSRSEEYZGWTODH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.44, ALogP 5.79, HBA 6, HBD 1, PSA 98.59, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-CTNGQTDRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ZIAICQQANCNQNU-JLHYYAGUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.52, ALogP 3.57, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QHUWIYRYNYUDLJ-CDTCBKJLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2221.6
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CLRFYTGANQZOBS-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against radioligand [3H](+)-NAN binding to haloperidol-sensitive sigma binding site in whole guinea pig brain
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): CCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: SNXKDZFMTKWNNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 313.49, ALogP 3.29, HBA 6, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: XOVPCPRZRHQFBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.4, ALogP 3.17, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): Oc1nc(-c2ccccc2)nc2ccccc12
InChIKey: VDULOAUXSMYUMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3C
InChIKey: HMBHRMFLDKKSCT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: JHBWYQRKOUBPCA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 592.3 nM (pChEMBL 6.230000019073486)
Descriptors: MW 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: HEAUFJZALFKPBA-JPQUDPSNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for concentration-dependent and oscillatory increase in [Ca2+], caused by activation of hNK3 receptors in CHO cells
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1133.34
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha7 using [125I]alpha-bungarotoxin in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-RMKNXTFCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LECUUDCCVOYUHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5HT1A receptor
Measurement: Ki = 414.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: GFBKORZTTCHDGY-UWVJOHFNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.64, ALogP 3.47, HBA 5, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21
InChIKey: QHYRELLXJDJBHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
InChIKey: PLIGPBGDXASWPX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 17719.8 nM (pChEMBL 4.75)
Descriptors: MW 284.45, ALogP 4.25, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: VNWSJGQXBGKBED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CHO cells using [3H]5-HT
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): CCCCOC(=O)c1ccc(N)cc1
InChIKey: IUWVALYLNVXWKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.25, ALogP 2.23, HBA 3, HBD 1, PSA 52.32, QED 0.45
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: FQCPPVRJPILDIK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.28, ALogP 4.42, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: UJELDYRUBKQNKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CHO cells using [3H]5-HT
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 1, PSA 45.47, QED 0.81
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.37, ALogP 2.92, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIKey: PBBGIYKMAVNTAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for 5-hydroxytryptamine 7 receptor human cloned receptors in CHO cells using [3H]5-HT
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.55, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIKey: OVDROBGSEQOKQB-ICSRJNTNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 using [3H]spiperone radioligand in CHO cells
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.47, ALogP 2.71, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: FGPJTMCJNPRZGF-JXMROGBWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.31, ALogP 2.39, HBA 4, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: PSYVAIWGYVDYHN-FNORWQNLSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(F)c2)cc1
InChIKey: LPYYOHCTDGHYSI-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 86070 nM (pChEMBL 4.070000171661377)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(O)COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: DSRSEEYZGWTODH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.44, ALogP 5.79, HBA 6, HBD 1, PSA 98.59, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-CTNGQTDRSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of FabZ
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ZIAICQQANCNQNU-JLHYYAGUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO dhfr-negative cells assessed as stimulation of [3H]-thymidine incorporation
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 411.52, ALogP 3.57, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QHUWIYRYNYUDLJ-CDTCBKJLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 2221.6
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CLRFYTGANQZOBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against radioligand [3H]DTG binding to haloperidol-sensitive sigma binding site in whole guinea pig brain
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): CCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: SNXKDZFMTKWNNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 135.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 313.49, ALogP 3.29, HBA 6, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: XOVPCPRZRHQFBI-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.4, ALogP 3.17, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): Oc1nc(-c2ccccc2)nc2ccccc12
InChIKey: VDULOAUXSMYUMG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3C
InChIKey: HMBHRMFLDKKSCT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: JHBWYQRKOUBPCA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 18639 nM (pChEMBL 4.730000019073486)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: HEAUFJZALFKPBA-JPQUDPSNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Allosteric modulation of rat NK2 receptor expressed in HEK293 cells assessed as increase in intracellular calcium level by spectrofluorimetry
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1133.34
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Torpedo californica
UniProt: P02718
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype TE671 (muscle)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-RMKNXTFCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68