lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
InChIKey: OYFFEZUIIXCYJD-HNNXBMFYSA-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 60 min reaction time after substrate addition.
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.93, ALogP 3.3, HBA 6, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Low binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity (low) towards porcine dopamine receptor 1 by using [3H]-SCH- 23390 (0.3 nM) as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCn2ncc(Cl)c2C1
InChIKey: SHBKBFYVWDZZMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Low binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 255.79, ALogP 2.97, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: UDUYCVOUOVCOFL-ZDUSSCGKSA-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 60 min reaction time after substrate addition.
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 455.96, ALogP 3.85, HBA 6, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MAOZUYDDGGFCKF-ZDUSSCGKSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 439.9, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 466.61, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.63
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
InChIKey: LDQYATFLTIHISD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 89.97, QED 0.89
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
InChIKey: NLPNUYHHRWOSGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL-8 production
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.4, ALogP 3.94, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: JVWGLICJXUMGHN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In Vitro Inhibition Assay: A suspension of fission yeast (S. pombe PE1) with a cell density of 3˙10^7 cells/ml was prepared on a freshly grown culture using fresh EMMG (pH 7.4) as modified according to Ehmer et al. (Ehmer, P. B. et al., 1. Steroid. Biochem. Mol. Biol. 81, 173-179 (2002)). 492.5 μl of this cell suspension was admixed with 5 μl of inhibitor solution (50 μM of the compound to be tested in ethanol or DMSO) and incubated at 32 °C. for 15 min. Controls were admixed with 5 μl of ethanol. The enzyme reaction was started by adding 2.5 μl of 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in Ethanol), followed by horizontal shaking at 32 °C. for 6 h. The test was quenched by extracting the sample with 500 μl of EtOAc. After centrifugation (10,000 g, 2 min), the EtOAc phase was removed and evaporated to dryness.
Measurement: IC50 = 163.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Agonist activity at Nur77 (unknown origin) by Gal4 hybrid reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): COc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: ZQZWLJUKYOXRPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibitory activity against 5-hydroxytryptamine 3 receptor expressed in NG 108 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 242.32, ALogP 2.86, HBA 2, HBD 2, PSA 37.05, QED 0.85
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA
Measurement: IC50 = 170.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibitory activity against 5-hydroxytryptamine 3 receptor expressed in NG 108 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 246.74, ALogP 3.51, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIKey: SHQGMGKBRGBIGM-WDSKDSINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is equal to 1 mg/10 mL. A 10 μL sample of this solution is then added to 990 μL of pH 8 buffer (0.1 M HEPES, 0.14 M NaCl), and the solution is allowed to stand at room temperature overnight.The enzyme solution is prepared by diluting 20 μL of DPIV (concentration 2.5 nM) into 40 mL of pH 8 buffer.The substrate solution is prepared by dissolving 2.0 mg of L-alanyl-L-proline-para-nitroanilide into 20 mL of pH 8 buffer.250 μL of enzyme solution is added to well #B1 to #H1, #A2 to #H2, and #A3 to #H3 of a 96 well plate, while well #A1 receives 250 μL of pH 8 buffer instead of enzyme solution. 904 of pH 8 buffer is then added to column 5 (from well #A5 to #H5).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 188.04
Compound (SMILES): c1ccc(-c2cnn[nH]2)cc1
InChIKey: LUEYUHCBBXWTQT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-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 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CCCCCCCCc1ccc(O)cc1
InChIKey: NTDQQZYCCIDJRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 22102 nM (pChEMBL 4.659999847412109)
Descriptors: MW 206.33, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: ICTXHFFSOAJUMG-SLHNCBLASA-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 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCOC(=O)c1ccc(O)cc1
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): Oc1ccc(OCc2ccccc2)cc1
InChIKey: VYQNWZOUAUKGHI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.24, ALogP 2.97, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: WWYNJERNGUHSAO-XUDSTZEESA-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 = 13194 nM (pChEMBL 4.880000114440918)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: FRQMUZJSZHZSGN-HBNHAYAOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.5, ALogP 4.08, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UCNVFOCBFJOQAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.03, ALogP 6.19, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIKey: LXMSZDCAJNLERA-ZHYRCANASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 416.58, ALogP 4.85, HBA 5, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIKey: FRCCEHPWNOQAEU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.32, ALogP 5.24, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GKDBTHSYQZTDAJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 448.35, ALogP 4.81, HBA 5, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: GCKMFJBGXUYNAG-HLXURNFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 4.27, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N
InChIKey: JLIDQWKTZPUAMJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against Raf
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.45, ALogP 4, HBA 8, HBD 3, PSA 128.76, QED 0.56
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KLGDIFUIQLJAAR-HNNXBMFYSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 421.91, ALogP 2.99, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KUPKOIOPQVEAPX-ZDUSSCGKSA-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. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 423.9, ALogP 3.9, HBA 5, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SDPNOIGDWTUQEV-ZDUSSCGKSA-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. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 379.87, ALogP 3.22, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: RCVMZVZBCGIKNQ-ZDUSSCGKSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.91, ALogP 2.71, HBA 6, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: CWYUNIAGLBIPIP-AWEZNQCLSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.634 nM (pChEMBL 9.199999809265137)
Descriptors: MW 419.89, ALogP 3.28, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: XVBPEQFOAPLQGK-LBPRGKRZSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.175 nM (pChEMBL 9.760000228881836)
Descriptors: MW 453.88, ALogP 2.66, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DRBHMPWPYAXXIX-LBPRGKRZSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 503.89, ALogP 3.54, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-CQSZACIVSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)s1
InChIKey: RPXYGWOWNPRMRE-AWEZNQCLSA-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. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.942 nM (pChEMBL 9.029999732971191)
Descriptors: MW 480.34, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)O2)s1
InChIKey: YWRVKEHHSZEJNV-INIZCTEOSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.993 nM (pChEMBL 9)
Descriptors: MW 415.47, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)o1
InChIKey: ITNMNPHEONYWAC-AWEZNQCLSA-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. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 464.27, ALogP 2.16, HBA 6, HBD 1, PSA 101.32, QED 0.73
Compound (SMILES): Nc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCOCC1=O
InChIKey: INLXEGDYWOAZAA-LBPRGKRZSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.676 nM (pChEMBL 9.170000076293945)
Descriptors: MW 450.9, ALogP 2.1, HBA 7, HBD 2, PSA 114.2, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
InChIKey: OYFFEZUIIXCYJD-HNNXBMFYSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 435.93, ALogP 3.3, HBA 6, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-GFCCVEGCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Low binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCn2ncc(Cl)c2C1
InChIKey: SHBKBFYVWDZZMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Low binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 255.79, ALogP 2.97, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: UDUYCVOUOVCOFL-ZDUSSCGKSA-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. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.96, ALogP 3.85, HBA 6, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MAOZUYDDGGFCKF-ZDUSSCGKSA-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. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 439.9, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S expressed in ramos cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.61, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.63
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
InChIKey: LDQYATFLTIHISD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 89.97, QED 0.89
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
InChIKey: NLPNUYHHRWOSGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor-mediated antiinflammatory activity in human HeLa cells assessed as inhibition of TPA-induced collagenase promoter activity by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.4, ALogP 3.94, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity towards cloned Muscarinic acetylcholine receptor M3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Agonist activity at NOR1 (unknown origin) by Gal4 hybrid reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of recombinant human His6-tagged PARP12 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.74, ALogP 3.51, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): c1ccc(-c2cnn[nH]2)cc1
InChIKey: LUEYUHCBBXWTQT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-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 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CCCCCCCCc1ccc(O)cc1
InChIKey: NTDQQZYCCIDJRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 15016 nM (pChEMBL 4.820000171661377)
Descriptors: MW 206.33, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: ICTXHFFSOAJUMG-SLHNCBLASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCOC(=O)c1ccc(O)cc1
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): Oc1ccc(OCc2ccccc2)cc1
InChIKey: VYQNWZOUAUKGHI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.24, ALogP 2.97, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: WWYNJERNGUHSAO-XUDSTZEESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: IAKOZHOLGAGEJT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.65, ALogP 5.21, HBA 2, HBD 0, PSA 18.46, QED 0.71
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: FRQMUZJSZHZSGN-HBNHAYAOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.5, ALogP 4.08, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UCNVFOCBFJOQAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.03, ALogP 6.19, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIKey: LXMSZDCAJNLERA-ZHYRCANASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.58, ALogP 4.85, HBA 5, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIKey: FRCCEHPWNOQAEU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.32, ALogP 5.24, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GKDBTHSYQZTDAJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Displacement of 15 pM [125I]-MCH from human MCH2R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 448.35, ALogP 4.81, HBA 5, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: GCKMFJBGXUYNAG-HLXURNFRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 4.27, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N
InChIKey: JLIDQWKTZPUAMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory concentration against Syk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.45, ALogP 4, HBA 8, HBD 3, PSA 128.76, QED 0.56
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KLGDIFUIQLJAAR-HNNXBMFYSA-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. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 8.47 nM (pChEMBL 8.069999694824219)
Descriptors: MW 421.91, ALogP 2.99, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KUPKOIOPQVEAPX-ZDUSSCGKSA-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. 60 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 423.9, ALogP 3.9, HBA 5, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SDPNOIGDWTUQEV-ZDUSSCGKSA-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. 60 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 379.87, ALogP 3.22, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: RCVMZVZBCGIKNQ-ZDUSSCGKSA-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. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.91, ALogP 2.71, HBA 6, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: CWYUNIAGLBIPIP-AWEZNQCLSA-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. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.588 nM (pChEMBL 9.229999542236328)
Descriptors: MW 419.89, ALogP 3.28, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-AWEZNQCLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: XVBPEQFOAPLQGK-LBPRGKRZSA-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. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.189 nM (pChEMBL 9.720000267028809)
Descriptors: MW 453.88, ALogP 2.66, HBA 6, HBD 1, PSA 88.18, QED 0.75