lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(CCCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: PXERKRHOUYBZAC-LAUBAEHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.54, ALogP 5.08, HBA 3, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Nc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1I
InChIKey: ZLDYTMRLGRSYDZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 544.74, ALogP 4.56, HBA 7, HBD 2, PSA 111.34, QED 0.25
Compound (SMILES): O=C(Cc1ccccc1I)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: VTAAMYSGOSWUCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.73, ALogP 4.98, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): CC(C)c1ccc2nc(N)sc2c1
InChIKey: JKQDAIVDZXQKCT-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 192.29, ALogP 3, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): C[C@H]1CN(CCc2cccc3ccccc23)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KPIXEAVPOJWMOY-UQBPGWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.51, ALogP 5.39, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): C[C@H]1CN(CCCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BBSCFEZZINPKFM-HTAPYJJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 357.93, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccccc1CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: WFPPMRLHRNARMQ-FDDCHVKYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.51, ALogP 4.63, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): C[C@H]1CN(CCc2ccncc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YLLIUYYFNJRSBX-OXJNMPFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.44, ALogP 3.63, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): C[C@H]1CN(CCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: OUQSVIMEPHKVHK-HRAATJIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 343.9, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Nc1nc2ccc(F)cc2s1
InChIKey: CJLUXPZQUXVJNF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 168.2, ALogP 2.02, HBA 3, HBD 1, PSA 38.91, QED 0.65
Compound (SMILES): C[C@H]1CN(CCc2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YKTDTTMIGUBDKC-HRAATJIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 343.9, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QERVNGWALYIVQG-OXJNMPFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 295.43, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(-c2ccccc2)cc1
InChIKey: PMKGXTGSQFTEEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 444.56, ALogP 4.11, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)OC(CO)[C@@H](O)[C@H](O)C2O
InChIKey: QRXBDPYWCAAAAI-SJFCMNACSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against liver Glycogen Phosphorylase b
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): Cc1ccccc1CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: XNAKHOOLFRTEOY-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC from guinea pig cortical tissue
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Nc1nc2ccc(-c3ccccc3)cc2s1
InChIKey: GIOCFNWQTZDWNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Nc1nc2ccccc2s1
InChIKey: UHGULLIUJBCTEF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.21, ALogP 1.88, HBA 3, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): CCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: KIGPUNOQAQQLGN-MAUKXSAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 275.44, ALogP 4.18, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)cc1
InChIKey: NWVPKBPQGPPLNG-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1ccc2nc(N)sc2c1
InChIKey: DZWTXWPRWRLHIL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 164.23, ALogP 2.19, HBA 3, HBD 1, PSA 38.91, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: UHUCUIUNKNVIKF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.54, ALogP 3.1, HBA 7, HBD 2, PSA 114.14, QED 0.52
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCCCc2ccc(S(=O)(=O)F)cc2)cc1
InChIKey: VNYWLJDMMFVHSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.59, ALogP 3.88, HBA 7, HBD 2, PSA 114.14, QED 0.44
Compound (SMILES): O=P(O)(O)C(F)(F)C[C@H]1COC[C@H]1Cn1cnc2c(O)ncnc21
InChIKey: FXZULIFCFHYXFH-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in human erythrocyte
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.25, ALogP 0.96, HBA 7, HBD 3, PSA 130.59, QED 0.67
Compound (SMILES): O=P(O)(O)C(F)(F)[C@@H]1C[C@H]1CCn1cnc2c(O)ncnc21
InChIKey: QVQSDTSXZCLYNT-RNFRBKRXSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in human erythrocyte
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 334.22, ALogP 1.33, HBA 6, HBD 3, PSA 121.36, QED 0.71
Compound (SMILES): C[C@H]1CN(C)CC[C@@]1(C)c1cccc(O)c1
InChIKey: XYCWBUDSPOTODB-SMDDNHRTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 219.33, ALogP 2.62, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA2(R) expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: CUYUZKURRNVXNJ-DHZHZOJOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.84, ALogP 4.84, HBA 6, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): Nc1nc(O)c2ncn(CC[C@@H]3C[C@H]3C(F)(F)P(=O)(O)O)c2n1
InChIKey: YJOJXOBQNSPCAC-PHDIDXHHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in human erythrocyte
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.23, ALogP 0.91, HBA 7, HBD 4, PSA 147.38, QED 0.58
Compound (SMILES): Nc1nc2ccc(SC(F)(F)F)cc2s1
InChIKey: PBRVVEXJMLEKMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.27, ALogP 3.49, HBA 4, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N)sc2c1
InChIKey: ZYHNHJAMVNINSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 228.3, ALogP 1.28, HBA 5, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): CC(=O)c1ccc(C2=CN3CCC2CC3)s1
InChIKey: UEPTUEJDVFQHBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro binding affinity towards muscarinic receptor in parotid gland (M3)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 233.34, ALogP 3.02, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1ccc2nc(N)sc2c1
InChIKey: KZHGPDSVHSDCMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): COc1ccccc1C(O)C1=CN2CCC1CC2
InChIKey: ZTQPUWZQTBIPIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro binding affinity towards muscarinic receptor in parotid gland (M3)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): C[C@H]1CN(CC(O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UJTGLABUUULACG-RBEDQOGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 325.45, ALogP 3.73, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2C=Cc2ccccc21
InChIKey: OZAISDVKJFKNET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro binding affinity towards muscarinic receptor in parotid gland (M3)
Measurement: Ki >> 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 315.42, ALogP 4.02, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)C1=CN2CCC1CC2
InChIKey: FOFLCCPWXLOSCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro binding affinity towards muscarinic receptor in parotid gland (M3)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.31, ALogP 2.49, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)c1ccccc1
InChIKey: LWVJZNVHMMYUMN-YGJWIAMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 10 nM from guinea pig cortical tissue
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 351.53, ALogP 5.58, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro trypsin inhibition
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: NWQOISHEOCXBGE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.94, ALogP 4.82, HBA 8, HBD 2, PSA 123.65, QED 0.36
Compound (SMILES): NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DUHSDOJNFHLISS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.8, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.56
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: BDVFVCGFMNCYPV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1cccc(I)c1
InChIKey: USMWYBNSYYRRNA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.7, ALogP 5.05, HBA 6, HBD 1, PSA 85.32, QED 0.34
Compound (SMILES): NCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: RVMIIIKPFMQIGZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 356.77, ALogP 2.48, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: PESHFZNRQCTMDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 265.34, ALogP 3.49, HBA 4, HBD 1, PSA 38.67, QED 0.72
Compound (SMILES): Cc1cc(N2CCNCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2n1
InChIKey: MNYODQSAKDAGDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.05, ALogP 4.93, HBA 6, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): O=C(CCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: KJRQLODJJCERFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.4, ALogP 2.32, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): C[C@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: UXCSHAYCUHVVKW-ZDUSSCGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 0.362 nM (pChEMBL 9.4399995803833)
Descriptors: MW 417.86, ALogP 4.93, HBA 6, HBD 1, PSA 85.32, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: WGFSFQGWINXFDC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.92, ALogP 4.43, HBA 8, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCN)N1
InChIKey: CWRGETLEMMGBDH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 636.8, ALogP 4.62, HBA 7, HBD 4, PSA 156.62, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: XPHVJIKSPLGZRT-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21
InChIKey: PLYLMXDSDZFWLJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.49, ALogP 0.75, HBA 7, HBD 2, PSA 125.48, QED 0.49
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23
InChIKey: OMSFZBMJHQNEQZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4731 nM (pChEMBL 5.329999923706055)
Descriptors: MW 323.36, ALogP 1.51, HBA 7, HBD 2, PSA 82.76, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: QIDNMRQLLPNOCJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 0.586 nM (pChEMBL 9.229999542236328)
Descriptors: MW 479.93, ALogP 5.96, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: VWMYDUILCRHRQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 438.27, ALogP 5.03, HBA 6, HBD 1, PSA 85.32, QED 0.43
Compound (SMILES): Oc1nc2ccccc2n2nc(-c3cccs3)nc12
InChIKey: HBSPGCUYFBGEIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 268.3, ALogP 2.71, HBA 6, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccoc3)nc12
InChIKey: CUIKPBVRWVBNLW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: JGNFBWKQUDHXOT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 456.89, ALogP 4.04, HBA 8, HBD 2, PSA 123.65, QED 0.46
Compound (SMILES): CC(=O)C(C(=O)OCc1ccccc1)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: IHCTVFIGDKTSIG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human Elastase at 100 uM concentration
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.8, ALogP 3.51, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN=[N+]=[N-])N1
InChIKey: OVMVWTGSJYRVPV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1D adrenergic receptor (h alpha-1d)
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 692.82, ALogP 5.6, HBA 8, HBD 3, PSA 188.59, QED 0.04
Compound (SMILES): CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1
InChIKey: XWUSTWDFKOHGNW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 663.86, ALogP 6.72, HBA 6, HBD 3, PSA 116.61, QED 0.1
Compound (SMILES): Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: GPNAVOJCQIEKQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 195.2, ALogP 1.79, HBA 5, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): CCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MOULBCUUFREKFV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 369.81, ALogP 4.32, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): CCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: ABTWJNSIYNEABB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 355.79, ALogP 3.93, HBA 6, HBD 1, PSA 85.32, QED 0.6
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccco3)nc12
InChIKey: RBJMHOHGXKHALS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): Oc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: PZZYDGACWZJJKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 252.23, ALogP 2.24, HBA 6, HBD 1, PSA 76.45, QED 0.56
Compound (SMILES): CC(C)C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
InChIKey: YADVGYPHHXJWNW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.45, ALogP 2.81, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: MWBVVOSAOJSWLG-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.41, ALogP 2.02, HBA 6, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc3ccc(C)nc23)cc1OC
InChIKey: CPHKRMYYWIZKOQ-FMIVXFBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 4.18, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): CCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: SPZIDRYLSXDAEF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 341.76, ALogP 3.54, HBA 6, HBD 1, PSA 85.32, QED 0.62
Compound (SMILES): CC(C)CCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: NXCXMHMUINBTPC-FXAWDEMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 303.49, ALogP 4.82, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: XIEBLXLGWFCYEP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.8, ALogP 4.44, HBA 6, HBD 1, PSA 85.32, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: HMWLVWDNIQJWLF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 385.81, ALogP 4.54, HBA 7, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIKey: WNRZHQBJSXRYJK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.68, ALogP 3.2, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): O=C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: CCHZXNSNTYSTMZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.34, ALogP 1.54, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): N/N=C(\S)Nc1ccc(OCc2ccccc2)cc1
InChIKey: SSEUFZMKDSZKBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single S108T mutation
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 273.36, ALogP 2.84, HBA 3, HBD 3, PSA 59.64, QED 0.26
Compound (SMILES): NNc1nc2ccccc2nc1NN
InChIKey: DKEMNWRTZHXCJR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single S108T mutation
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 190.21, ALogP 0.2, HBA 6, HBD 4, PSA 101.88, QED 0.4
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ULOGPOOAAOSAOC-LAUBAEHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.45, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): N/C(=N\O)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ASEVLDSPXHBHND-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single S108T mutation
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 303.75, ALogP 2.36, HBA 3, HBD 3, PSA 87.71, QED 0.35
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: IHTRXNSHXJVZTC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.45, ALogP 1.78, HBA 8, HBD 3, PSA 143.24, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3c(O)nc4ccc(Cl)cc4n3n2)cc1
InChIKey: CRNSVOSEEIHNQB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 326.74, ALogP 3.31, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): O=C(Cc1ccc(I)cc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: SOMJNUJHVSJNAU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.73, ALogP 4.98, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): Nc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: QQZIXJZPJJNMPH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 418.84, ALogP 3.95, HBA 7, HBD 2, PSA 111.34, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FCFLOOFPFSUWMV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 433.86, ALogP 4.38, HBA 7, HBD 1, PSA 94.55, QED 0.44
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12
InChIKey: WFMXGGGKNJIUGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.05, ALogP 4.96, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: WPRCJRKQJRLRHC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.87, ALogP 1.84, HBA 4, HBD 3, PSA 75.16, QED 0.42
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCN)N1
InChIKey: LWIMUFCQSSEBRN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 650.82, ALogP 5.01, HBA 7, HBD 4, PSA 156.62, QED 0.11
Compound (SMILES): CCCCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1
InChIKey: UYAKCQCCXMIWMQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 691.92, ALogP 7.5, HBA 6, HBD 3, PSA 116.61, QED 0.08
Compound (SMILES): CS/C(N)=C(C#N)/C(C#N)=C(\N)SC
InChIKey: LBQNBMSPTURKGS-KQQUZDAGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.33, ALogP 1.1, HBA 6, HBD 2, PSA 99.62, QED 0.55
Compound (SMILES): NCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: UBKZMUWEMTYMDH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 398.85, ALogP 3.65, HBA 7, HBD 2, PSA 111.34, QED 0.46
Compound (SMILES): NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: LZNPOWSAOJXPIZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.83, ALogP 3.26, HBA 7, HBD 2, PSA 111.34, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1
InChIKey: XOEZEACRWZTMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.97, ALogP 4.25, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Clc1ccc2nc(NCc3ccccc3)n3nc(-c4ccco4)nc3c2c1
InChIKey: LREUJMKERSIZBI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 375.82, ALogP 4.8, HBA 6, HBD 1, PSA 68.25, QED 0.49
Compound (SMILES): C/N=C(\S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: OHLBEDKVGBHTLP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.83, ALogP 1.7, HBA 4, HBD 3, PSA 75.49, QED 0.34
Compound (SMILES): CCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: SNDLXDNVZFYFQU-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 409.48, ALogP 4.23, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): COc1ccc(C2(c3ccccc3)CCN(CCCNC(=O)C3=C(COCCN)NC(C)=C(C(N)=O)C3c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: WDDPQFVKUCBXKP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 2073 nM (pChEMBL 5.679999828338623)
Descriptors: MW 682.82, ALogP 3.87, HBA 9, HBD 4, PSA 175.08, QED 0.11
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: PMFILAFCPCLAGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 417.86, ALogP 4.76, HBA 6, HBD 1, PSA 85.32, QED 0.45
Compound (SMILES): CC(C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)(c1ccccc1)c1ccccc1
InChIKey: QESVVQLGDLITOU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 493.95, ALogP 6.14, HBA 6, HBD 1, PSA 85.32, QED 0.31
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1OC(n3cc(C)c(=O)[nH]c3=O)CC1N=[N+]=[N-])OC2
InChIKey: NENSOAFAVKYDHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibitory activity towards mouse butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.36, ALogP 2.85, HBA 9, HBD 1, PSA 157.61, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: NZBRTWDJHACSSA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 513, ALogP 5.6, HBA 8, HBD 2, PSA 123.65, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)cc1
InChIKey: SHILVAMBAMVDBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.57, ALogP 3.74, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1C=CC(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: SLENKANPYVXVAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibitory activity towards mouse butyrylcholinesterase
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 415.35, ALogP 2.9, HBA 10, HBD 1, PSA 123.61, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: OOCSYABQMHKMLM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.46, ALogP 1.13, HBA 6, HBD 2, PSA 116.25, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: AXNAZVNXRUWDTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.97, ALogP 5.21, HBA 8, HBD 2, PSA 123.65, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NO
InChIKey: PDIYZRMQLKPNAP-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.35, ALogP 3.02, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1)NO
InChIKey: VKEBHJZREIEUDJ-FPYGCLRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.24, ALogP 3.31, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NO
InChIKey: WAJRLVVOBKIZMX-FPYGCLRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.24, ALogP 3.31, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN[C@@H](C)C4)c3c2)sc2ccc(Cl)cc12
InChIKey: XYJTURUCNQJUDF-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.05, ALogP 5.01, HBA 6, HBD 2, PSA 74.33, QED 0.42