lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.55, ALogP 4.37, HBA 6, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.36, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
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 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-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 804.03, ALogP 4.64, HBA 12, HBD 3, PSA 178.36, QED 0.18
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 314.86, ALogP 4.53, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: Q50565
Assay: Inhibitory activity against beta carbonic anhydrase (Cab) from Methanobacterium thermoautotrophicum
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human NR1H4 in an in vitro cell free assay measured by luminescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of H2 receptor (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding Affinity against human Beta-3 adrenergic receptor expressed in Chinese hamster ovary(CHO) cells was measured by using [125I]ICYP radioligand
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR alpha
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was measured on 5-hydroxytryptamine 1D receptor beta in CHO cells transfected with human 5-HT1D beta gene labeled with [3H]5-HT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells preincubated for 10 mins prior to substrate addition measured after 4 mins by FLIPR assay
Measurement: Ki = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: SPARUJQOIBYQHO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 334.46, ALogP 5.8, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QDSJNVKXCJRDGA-AXZFEOQBSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to RAR alpha receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.49, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1
InChIKey: VWLHWLSRQJQWRG-UHFFFAOYSA-O
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: GJSLOMWRLALDCT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.84, ALogP 3.33, HBA 5, HBD 0, PSA 46.31, QED 0.73
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QKWUOIOZCYQDCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 537.56, ALogP 1.14, HBA 10, HBD 4, PSA 212.8, QED 0.18
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIKey: RHJLQMVZXQKJKB-FPHSVDBKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 574.75, ALogP 3.66, HBA 5, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: KEQCEKUDWPXRRQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.31, ALogP 4.41, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): N#CN/C(N)=N/c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: XNDXLWXMLIMVAF-ZRWUOUSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
Measurement: Ki = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.57, ALogP 2.59, HBA 6, HBD 5, PSA 142.92, QED 0.16
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: QRZAKQDHEVVFRX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 2.98, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIKey: QPVGKMPHENKIGO-ZDUSSCGKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3O)cc2c1
InChIKey: QHOGUHKKMFDODA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-FSIHEZPISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3c(O)cccc3O)nc2c1
InChIKey: PEIBZQPCEHLYMS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.28, ALogP 1.93, HBA 4, HBD 5, PSA 119.01, QED 0.36
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
InChIKey: LMGQGPVCSYOMNS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 328.38, ALogP 3.89, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)nc2c1
InChIKey: WTZSIVZMLBYQIH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc([N+](=O)[O-])c3O)nc2c1
InChIKey: OTAHRUQGGGHPEP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 297.27, ALogP 2.13, HBA 5, HBD 4, PSA 141.92, QED 0.25
Compound (SMILES): COc1c(-c2ccccc2)cccc1-c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: OJNDHZZQDPFRLD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.41, ALogP 4.79, HBA 2, HBD 3, PSA 74.89, QED 0.37
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(-c4ccccc4)c3O)cc2c1
InChIKey: SJOGQFLRNCUNDK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.28, ALogP 5.25, HBA 2, HBD 4, PSA 85.89, QED 0.28
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)cc2c1
InChIKey: YBSXFYTXULBNOE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 330.19, ALogP 3.59, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: GAVRMVQHHVMXFD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.39, ALogP 4.49, HBA 2, HBD 4, PSA 85.89, QED 0.33
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(F)cc12
InChIKey: CTGFDWBZMCPVED-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-NSISKUIASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(Br)c3O)cc2c1
InChIKey: BOMLKKNGTDVLHA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 409.08, ALogP 4.35, HBA 2, HBD 4, PSA 85.89, QED 0.37
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: JSQZLEYFOOSZPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.55, ALogP 4.83, HBA 3, HBD 3, PSA 83.9, QED 0.31
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested for the Binding affinity against rat hippocampal 5-hydroxytryptamine 1A receptor by Radio ligand [3H]8-OH-DPAT binding assay.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: DQVARXSGNFBPMB-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ZFCKHJJALHETHG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.3, ALogP 2.23, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(F)c3O)nc2c1
InChIKey: PJDBBQFSBXNSTE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 270.27, ALogP 2.36, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)ccc3O)nc2c1
InChIKey: PUEKXRUIRCAEIO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(F)ccc3O)nc2c1
InChIKey: JOGOACSSLJEREC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 270.27, ALogP 2.36, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])ccc3O)nc2c1
InChIKey: XDLJIVLILSOHRM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.27, ALogP 2.13, HBA 5, HBD 4, PSA 141.92, QED 0.25
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3O)nc2c1
InChIKey: RUJOXQDERXMGDN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.82, ALogP 4.54, HBA 3, HBD 4, PSA 98.78, QED 0.32
Compound (SMILES): NC1=NCC2c3ccccc3Cc3ccccc3N12
InChIKey: WHWZLSFABNNENI-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 249.32, ALogP 2.47, HBA 3, HBD 1, PSA 41.62, QED 0.78
Compound (SMILES): Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1
InChIKey: SRUISGSHWFJION-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 401.53, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: VTMJKPGFERYGJF-ZETCQYMHSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of xc-cystine-glutamate antiporter-mediated cystine uptake in human U87 cells using L-[14C]cystine as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 195.17, ALogP 0.47, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)ccc1[C@H](N)C(=O)O
InChIKey: SGIKDIUCJAUSRD-QMMMGPOBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for functional response of human metabotropic glutamate receptor mGluR5a expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.2, ALogP 0.78, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PGGUOGKHUUUWAF-ROUUACIJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL (3264 to 3569 residues) preincubated for 30 mins followed by addition of Dabcyl-KTSAVLQSGFRKME(Edans) substrate and measured after 1 hr by flourescence based plate reader assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 362.47, ALogP 3.2, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIKey: FOHHNHSLJDZUGQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.43, ALogP 8.64, HBA 2, HBD 1, PSA 23.47, QED 0.28
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3O)cc1
InChIKey: GQVNYCJRZSTERX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 389.47, ALogP 3.64, HBA 5, HBD 2, PSA 59.95, QED 0.61
Compound (SMILES): O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: RMEDXOLNCUSCGS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.44, ALogP 3.68, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: PVLJETXTTWAYEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.5, ALogP 3.41, HBA 6, HBD 1, PSA 70.05, QED 0.52
Compound (SMILES): N=C(N)c1ccc2oc(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: PUICDTWHASVUFT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.37, ALogP 4.76, HBA 3, HBD 3, PSA 83.24, QED 0.37
Compound (SMILES): Cc1cc(Br)c(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: XKCHOMIJYLHXLI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.2, ALogP 3.29, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: IOTNAIBDHBSLIU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory concentration against cloned human AT1 receptor
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 752.7, ALogP 7.57, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): N=C(Nc1cccc(CN)c1)c1ccco1
InChIKey: OBEVPGRULCCSQA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction of L-[14C]arginine to L-[14C]-citrulline conversion
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 215.26, ALogP 2.18, HBA 3, HBD 3, PSA 75.04, QED 0.54
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccc4ccccc4c3O)nc2c1
InChIKey: JGJHMYSBPBDONZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 302.34, ALogP 3.37, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(-c4ccccc4)c3O)cc2c1
InChIKey: VGQFBYXDHFTAHX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.38, ALogP 4.4, HBA 4, HBD 4, PSA 129.03, QED 0.18
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(Br)c3O)cc2c1
InChIKey: YCMUIWWODVYRLS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.18, ALogP 3.5, HBA 4, HBD 4, PSA 129.03, QED 0.24
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1
InChIKey: WCAHISANJALHOR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.4, ALogP 3.07, HBA 4, HBD 4, PSA 102.02, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: JINJZWSZQKHCIP-UFGQHTETSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human NEU2 expressed in HEK293 cells by fluorometric high-performance liquid chromatography using 4MU-NeuAc substrate
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): OC[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: HEBKCHPVOIAQTA-SCDXWVJYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP -2.95, HBA 5, HBD 5, PSA 101.15, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1
InChIKey: USFUFHFQWXDVMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.36, ALogP 3.59, HBA 4, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: OVGREWSEMONLCV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory concentration against cloned human AT1 receptor
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 714.26, ALogP 7.01, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CSc1ccc(C2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-MUMRKEEXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: QWCJHSGMANYXCW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 314.37, ALogP 2.26, HBA 5, HBD 2, PSA 90.01, QED 0.72
Compound (SMILES): Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O
InChIKey: JSWZEAMFRNKZNL-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 = 9119.9 nM (pChEMBL 5.039999961853027)
Descriptors: MW 294.36, ALogP 2.41, HBA 3, HBD 1, PSA 53.92, QED 0.79
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-NVMNQCDNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: AFYKQUVNHCGGNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
InChIKey: DGMKFQYCZXERLX-UHFFFAOYSA-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 334.42, ALogP 2.3, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-QMHKHESXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards Alpha1D dog adrenergic receptors, using [125I]-HEAT as radioligand.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: DMYOHQBLOZMDLP-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: ZOXIJGNVMSVOEF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1
InChIKey: PJOARVZMKMVACL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 364.49, ALogP 3.65, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: SPARUJQOIBYQHO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.46, ALogP 5.8, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QDSJNVKXCJRDGA-AXZFEOQBSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to RAR beta receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.49, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1
InChIKey: VWLHWLSRQJQWRG-UHFFFAOYSA-O
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: GJSLOMWRLALDCT-UHFFFAOYSA-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 351.84, ALogP 3.33, HBA 5, HBD 0, PSA 46.31, QED 0.73
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QKWUOIOZCYQDCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 537.56, ALogP 1.14, HBA 10, HBD 4, PSA 212.8, QED 0.18
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIKey: RHJLQMVZXQKJKB-FPHSVDBKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 574.75, ALogP 3.66, HBA 5, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: KEQCEKUDWPXRRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.31, ALogP 4.41, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): N#CN/C(N)=N/c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: XNDXLWXMLIMVAF-ZRWUOUSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor delta 1
Measurement: Ki = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 496.57, ALogP 2.59, HBA 6, HBD 5, PSA 142.92, QED 0.16
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: QRZAKQDHEVVFRX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 2.98, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-FSIHEZPISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
InChIKey: LMGQGPVCSYOMNS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to F9a
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 328.38, ALogP 3.89, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: GAVRMVQHHVMXFD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human plasmin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 327.39, ALogP 4.49, HBA 2, HBD 4, PSA 85.89, QED 0.33
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(F)cc12
InChIKey: CTGFDWBZMCPVED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 8.47 nM (pChEMBL 8.069999694824219)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-NSISKUIASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: JSQZLEYFOOSZPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 424.55, ALogP 4.83, HBA 3, HBD 3, PSA 83.9, QED 0.31
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for the Binding affinity against rat frontal cortex 5-hydroxytryptamine 2A receptor by Radio ligand [3H]ketanserin binding assay.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: DQVARXSGNFBPMB-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): NC1=NCC2c3ccccc3Cc3ccccc3N12
InChIKey: WHWZLSFABNNENI-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 249.32, ALogP 2.47, HBA 3, HBD 1, PSA 41.62, QED 0.78
Compound (SMILES): Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1
InChIKey: SRUISGSHWFJION-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.53, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: VTMJKPGFERYGJF-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for functional response of human metabotropic glutamate receptor mGluR1-alpha expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 195.17, ALogP 0.47, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)ccc1[C@H](N)C(=O)O
InChIKey: SGIKDIUCJAUSRD-QMMMGPOBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.2, ALogP 0.78, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PGGUOGKHUUUWAF-ROUUACIJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 362.47, ALogP 3.2, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIKey: FOHHNHSLJDZUGQ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.43, ALogP 8.64, HBA 2, HBD 1, PSA 23.47, QED 0.28
Compound (SMILES): O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: RMEDXOLNCUSCGS-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.44, ALogP 3.68, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: PVLJETXTTWAYEW-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 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.5, ALogP 3.41, HBA 6, HBD 1, PSA 70.05, QED 0.52
Compound (SMILES): N=C(Nc1cccc(CN)c1)c1ccco1
InChIKey: OBEVPGRULCCSQA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction of L-[14C]arginine to L-[14C]-citrulline conversion
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 215.26, ALogP 2.18, HBA 3, HBD 3, PSA 75.04, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: JINJZWSZQKHCIP-UFGQHTETSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human NEU4 expressed in HEK293 cells by fluorometric high-performance liquid chromatography using 4MU-NeuAc substrate
Measurement: IC50 = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): OC[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: HEBKCHPVOIAQTA-SCDXWVJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP -2.95, HBA 5, HBD 5, PSA 101.15, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1
InChIKey: USFUFHFQWXDVMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.36, ALogP 3.59, HBA 4, HBD 2, PSA 58.95, QED 0.76