lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: BOBFJOWTOWSGDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CN(C)CCC1=C(C(c2ccccc2)c2ccccn2)c2ccccc2C1
InChIKey: UFUQREONAQKXQA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 354.5, ALogP 5.18, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): O=C(CCl)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: ZOHWUQLZHKWGQT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.22, ALogP 4.67, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
InChIKey: PRTZELVVYWACOX-LJADHVKFSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 706.93, ALogP 4.57, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: KJQYIOYOHBXLEG-ZTTXAYQISA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 708.94, ALogP 4.82, HBA 7, HBD 5, PSA 165.75, QED 0.17
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: RPMSJAUJPZIRMH-IIZANFQQSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): CC(C1=C(CCN(C)CCF)Cc2ccccc21)c1ccccn1
InChIKey: YRDKYTTYDOWYLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.44, ALogP 4.49, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CN(C)CCOC(=O)C1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: RRBBABSWMAZZDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 322.41, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): CC(C1=C(CN(C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: DHRLTOSMTNHHKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: POQDXIFVWVZVML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.45, ALogP 4.09, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)c(Cl)c1
InChIKey: MQWKAWWKBPNHLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 270.2, ALogP 4.08, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)cc1
InChIKey: JGDHOGCSEVVPRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1CO
InChIKey: LUFWCAAWWRWIEJ-WPMUBMLPSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 668.84, ALogP 2.23, HBA 8, HBD 6, PSA 185.98, QED 0.18
Compound (SMILES): COc1ccc(C2C3CCC(C3)C2CN)cc1
InChIKey: KMHOEPPHTBTLAR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(C)cc3)CC1)C2
InChIKey: XKRGRLGLKJEACL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2
InChIKey: ACJJKDSOGZQROR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: JXUBHIQHTFPUFA-WZOMIXFGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibitory concentration was evaluated against kappa opioid receptor by displacement of tritiated U-69593 from rat brain membranes
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 505.63, ALogP 4.15, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for cofactor association with recombinant liver X receptor-beta
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-XWXSNNQWSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LPMOTUSFDTTWJL-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccccc1
InChIKey: KHJQHGAUNZLOFM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 229.37, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-ZIUUJSQJSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(C)c3)CC1)C2
InChIKey: QBOHSSFTEGRUFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.53, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1CC(C)(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HNFYQADDOMSAPD-QFADGXAASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibitory concentration was evaluated against kappa opioid receptor by displacement of tritiated U-69593 from rat brain membranes
Measurement: IC50 = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 411.55, ALogP 2.52, HBA 4, HBD 4, PSA 104.45, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NDGUBXOBXSPVHJ-LXVLQKCJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 401.64, ALogP 5.43, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): C=C[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-KLLDHOPQSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]cnc2c1
InChIKey: CGVCBANYMPJILL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
InChIKey: RPUXCIYWJSVFFV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was evaluated for binding affinity towards cloned human histamine H1 receptors stably expressed in CHO-K1 cells using [3H]mepyramine
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 326.87, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nn12
InChIKey: AIVNVMRJLJHFCU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His-tagged PDE4B catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 474.59, ALogP 1.68, HBA 8, HBD 1, PSA 112.9, QED 0.55
Compound (SMILES): CC(C1=C(CN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: DMQAXIJUTYJHIV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was evaluated for binding affinity towards cloned human histamine H1 receptors stably expressed in CHO-K1 cells using [3H]mepyramine
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 278.4, ALogP 3.76, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-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 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1
InChIKey: NPGABYHTDVGGJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against Cholecystokinin type A receptor using [125I](BH)-CCK-8 as radioligand in rat pancreas.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 393.49, ALogP 3.97, HBA 4, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
InChIKey: QHIMVPIOWKYPSO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.96, ALogP 5.02, HBA 8, HBD 1, PSA 77.97, QED 0.46
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NSQSYMQZJMZXRY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UYKYCBACTCRLLP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.93, ALogP 4.48, HBA 8, HBD 1, PSA 77.97, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]BTCP binding to the dopamine transporter.
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): N/C(S)=N/CCC[C@@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-SCSAIBSYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: ITCRYYSSWFKZJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): C=C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-HPMAGDRPSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): NCC1C2CCC(C2)C1c1ccccc1
InChIKey: GELSJFZDHVLESJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 201.31, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): O=C(CCl)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: ZOHWUQLZHKWGQT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.22, ALogP 4.67, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: KJQYIOYOHBXLEG-ZTTXAYQISA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 708.94, ALogP 4.82, HBA 7, HBD 5, PSA 165.75, QED 0.17
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
InChIKey: RPMSJAUJPZIRMH-IIZANFQQSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): CC(C1=C(CCN(C)CCF)Cc2ccccc21)c1ccccn1
InChIKey: YRDKYTTYDOWYLC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was evaluated for binding affinity towards cloned human histamine H1 receptors stably expressed in CHO-K1 cells using [3H]mepyramine
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 324.44, ALogP 4.49, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: POQDXIFVWVZVML-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 572.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.45, ALogP 4.09, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)c(Cl)c1
InChIKey: MQWKAWWKBPNHLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 270.2, ALogP 4.08, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)cc1
InChIKey: JGDHOGCSEVVPRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1CO
InChIKey: LUFWCAAWWRWIEJ-WPMUBMLPSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 668.84, ALogP 2.23, HBA 8, HBD 6, PSA 185.98, QED 0.18
Compound (SMILES): COc1ccc(C2C3CCC(C3)C2CN)cc1
InChIKey: KMHOEPPHTBTLAR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 231.34, ALogP 2.78, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-XWXSNNQWSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LPMOTUSFDTTWJL-UDWIEESQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccccc1
InChIKey: KHJQHGAUNZLOFM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 229.37, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-ZIUUJSQJSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ZFZUCSZEDBBENP-KLLDHOPQSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 664.85, ALogP 3.42, HBA 7, HBD 5, PSA 165.75, QED 0.19
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: Alpha-crystallin B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02511
Assay: Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cells incubated for 6 to 8 hrs by fluorescence microscopy relative to untreated control
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 autophosphorylation in intact cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]cnc2c1
InChIKey: CGVCBANYMPJILL-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 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1
InChIKey: NPGABYHTDVGGJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against Cholecystokinin type B receptor using [3H](MeNLE28,31)-CCK-8 as radioligand in guinea pig cerebral cortex.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.97, HBA 4, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
InChIKey: QHIMVPIOWKYPSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of Tyrosine-protein kinase CSK
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.96, ALogP 5.02, HBA 8, HBD 1, PSA 77.97, QED 0.46
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NSQSYMQZJMZXRY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UYKYCBACTCRLLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of Tyrosine-protein kinase CSK
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.93, ALogP 4.48, HBA 8, HBD 1, PSA 77.97, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): N/C(S)=N/CCC[C@@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-SCSAIBSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: ITCRYYSSWFKZJM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): NCC1C2CCC(C2)C1c1ccccc1
InChIKey: GELSJFZDHVLESJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 201.31, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): O=C(CCl)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: ZOHWUQLZHKWGQT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.22, ALogP 4.67, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)cc1
InChIKey: JGDHOGCSEVVPRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRbeta ligand binding domain by HTRF assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-XWXSNNQWSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LPMOTUSFDTTWJL-UDWIEESQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of mouse BACE-1 preincubated for 10 mins followed by fluorescent peptide substrate addition measured for 30 mins by fluorescence plate reader method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIKey: BIIVYFLTOXDAOV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCCNCCO
InChIKey: VQCDZFWRGXFUMS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGF-receptor autophosphorylation in intact cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.63, ALogP 6.04, HBA 7, HBD 3, PSA 84.87, QED 0.22
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]cnc2c1
InChIKey: CGVCBANYMPJILL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XZOKDXWQSCIKCM-JTFADIMSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.35, ALogP -1.74, HBA 9, HBD 5, PSA 152.67, QED 0.41
Compound (SMILES): c1ccc(Nc2cccc3ccccc23)cc1
InChIKey: XQVWYOYUZDUNRW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 219.29, ALogP 4.58, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1
InChIKey: NPGABYHTDVGGJK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 393.49, ALogP 3.97, HBA 4, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
InChIKey: QHIMVPIOWKYPSO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.96, ALogP 5.02, HBA 8, HBD 1, PSA 77.97, QED 0.46
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NSQSYMQZJMZXRY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): N/C(S)=N/CCC[C@@H](N)C(=O)O
InChIKey: BKGWACHYAMTLAF-SCSAIBSYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 191.26, ALogP -0.58, HBA 3, HBD 4, PSA 101.7, QED 0.2
Compound (SMILES): NCC1C2CCC(C2)C1c1ccccc1
InChIKey: GELSJFZDHVLESJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 201.31, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): O=C(CCl)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: ZOHWUQLZHKWGQT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 312.22, ALogP 4.67, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): NCC1C2CCC(C2)C1c1ccc(Cl)cc1
InChIKey: JGDHOGCSEVVPRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 235.76, ALogP 3.43, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): c1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: XATKRQREMKIRLA-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 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-GFKLAVDKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha-LBD assessed as recruitment of co-activator peptide after 2 hrs by TR-FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53