lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CGAOZWXESGMCAM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 233.27, ALogP 0.89, HBA 5, HBD 2, PSA 62.72, QED 0.76
Compound (SMILES): c1ccc(-c2nc[nH]n2)c(NCC2=NCCN2)c1
InChIKey: LLBMIYKGBZNMOP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 242.29, ALogP 0.89, HBA 5, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT1-expressing HeLa cells
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 155.16, ALogP -0.64, HBA 3, HBD 3, PSA 92, QED 0.54
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): c1ccc(-c2nnc(-c3ccccc3)nn2)cc1
InChIKey: XAUWSIIGUUMHQQ-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2c1ncn2C1CC(O)C(O)C1O
InChIKey: OZCCPYHYSIPRDM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 370.41, ALogP 0.09, HBA 9, HBD 5, PSA 142.34, QED 0.43
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity for Human PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): c1ccc(N2CCNCC2)nc1
InChIKey: GZRKXKUVVPSREJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 163.22, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: DYRQCFKJNPXYSL-XHTFZTLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 605.84, ALogP 3.69, HBA 7, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): C[C@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-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 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against Alpha-2B adrenergic receptor from human clones.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCOC1
InChIKey: JPWJMZNJZWAWDA-JPRBTODASA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Tested for inhibitory concentration against HIV-2 protease
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 683.89, ALogP 4.25, HBA 7, HBD 4, PSA 132.89, QED 0.24
Compound (SMILES): FC(F)(F)Cn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: WPXZJENXASTONP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 324.31, ALogP 1.92, HBA 6, HBD 2, PSA 67.13, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)n(C)n1
InChIKey: QHTWLQHVCYOHJB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.34, ALogP 1.2, HBA 6, HBD 2, PSA 67.13, QED 0.88
Compound (SMILES): CC(C)C1C2CCC(C2)C1N
InChIKey: SHXVJSFOJHMEEQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human Alpha-2C adrenergic receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 153.27, ALogP 2.02, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Cn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: QBNMURIWVMBLCJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: PLRQEJPVGOQVSJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase reaction catalyzed by purified enzyme from porcine leukocytes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.84, ALogP 5.65, HBA 3, HBD 1, PSA 42.6, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CSXIDZJPJYRGSK-UJKKYYSESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1092.24
Compound (SMILES): Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OOEMZCZWZXHBKW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): Nc1ccc2[nH]ncc2c1
InChIKey: XBTOSRUBOXQWBO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O
InChIKey: CAGLGYNQQSIUGX-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.33, ALogP -0.36, HBA 10, HBD 4, PSA 138.69, QED 0.49
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: QHRPUOKUBRYYKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1cccc(N2CC(CO)OC2=O)c1
InChIKey: MXUNKHLAEDCYJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCC[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: JRLOEMCOOZSCQP-QFIPXVFZSA-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 335.45, ALogP 5.43, HBA 3, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZRVUJXDFFKFLMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): Cn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: PQDQNUQTCBVXHM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 256.31, ALogP 0.9, HBA 6, HBD 2, PSA 67.13, QED 0.85
Compound (SMILES): CCn1ccc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: XQGXNWSIVZTZLW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 269.35, ALogP 1.98, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): CCCn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: HEOQNUWDRLFQCS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 283.38, ALogP 2.37, HBA 5, HBD 2, PSA 54.24, QED 0.86
Compound (SMILES): Cn1ccnc1-c1ccccc1NCC1=NCCN1
InChIKey: AXBPYZBFXDVVMS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccccc2NCC2=NCCN2)n1C
InChIKey: XEIJZOXXUFREDJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 2.41, HBA 4, HBD 2, PSA 41.35, QED 0.89
Compound (SMILES): CCn1cccc1-c1ccccc1NCC1=NCCN1
InChIKey: RVBLRIXGADEXMC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 2.59, HBA 4, HBD 2, PSA 41.35, QED 0.87
Compound (SMILES): COC[C@H]1CN(n2cccc2)C(=O)O1
InChIKey: RWCYHUWSHCXNRR-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 196.21, ALogP 0.59, HBA 4, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CCCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: INARLERZKDBYDJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.37, ALogP 1.77, HBA 6, HBD 2, PSA 67.13, QED 0.85
Compound (SMILES): CCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: KJZVGIURRPLUKJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 270.34, ALogP 1.38, HBA 6, HBD 2, PSA 67.13, QED 0.86
Compound (SMILES): Cn1ccc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: QBZZRVBTXBSWLN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): FC(F)(F)Cn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: ZWAHQJYEXSYDNK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 323.32, ALogP 2.53, HBA 5, HBD 2, PSA 54.24, QED 0.89
Compound (SMILES): CC(C)n1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: APTMFOIALVJASZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 283.38, ALogP 2.54, HBA 5, HBD 2, PSA 54.24, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: RWJPHGJNZTXMGR-FBQZJRKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 515.7, ALogP 3.27, HBA 6, HBD 3, PSA 100.13, QED 0.49
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1
InChIKey: NDVZYCXZMVQYBS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.46, ALogP 5.16, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCC3)cc2c1
InChIKey: YXPHLASIKQLEHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 271.43, ALogP 4.77, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
InChIKey: MEASLHGILYBXFO-XTDASVJISA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Desensitization of 5-oxo-ETE receptor in indo-1-labeled human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1
InChIKey: UPYUBPUDWRHOBW-FBQZJRKBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 563.76, ALogP 2.67, HBA 7, HBD 3, PSA 125.04, QED 0.44
Compound (SMILES): CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: FKYCCFMGPGRPID-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.37, ALogP 4.47, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): c1ccc2sc(C3(N4CCCCCC4)CCCCC3)cc2c1
InChIKey: QDGRJLAJZNWVGV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 313.51, ALogP 5.94, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DSDNAKHZNJAGHN-MXTYGGKSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Induced [Ca2+] influx in Vanilloid receptor subtype 1 expressing HEK 293 cells
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 628.72, ALogP 4.74, HBA 9, HBD 2, PSA 120.75, QED 0.32
Compound (SMILES): CCCCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: NKCHSAFUOLWUFI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.39, ALogP 2.16, HBA 6, HBD 2, PSA 67.13, QED 0.82
Compound (SMILES): NC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-MRVPVSSYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CNCCc1c[nH]c2ccc(O)cc12
InChIKey: ASUSBMNYRHGZIG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity was determined against 5-hydroxytryptamine 1C receptor was determined in male Sprague-Dawley rat brain.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC1(O)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UESINUJQTYESFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 2.27, HBA 5, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): NCC(=O)CCC(=O)O
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -0.62, HBA 3, HBD 2, PSA 80.39, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LMPZHLXYBWGGNT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.41, ALogP 5.26, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Br)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UQHGDFITPNTCIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.28, ALogP 3.03, HBA 5, HBD 1, PSA 80.67, QED 0.77
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Cl)cc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: WRPMIPDHDGLSQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.28, ALogP 3.57, HBA 5, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIKey: LVGLJCZZCVSGFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 332.84, ALogP 2.96, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(OC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: GVHZBCMYHZGMMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 1.81, HBA 4, HBD 1, PSA 58.22, QED 0.84
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Cl)c(Cl)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: STMDMLVEEZZZEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 413.28, ALogP 3.57, HBA 5, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): CCCCOc1cc(CC2CNC(=O)N2)ccc1OC
InChIKey: PDMUULPVBYQBBK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.35, ALogP 2.1, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): NCCS
InChIKey: UFULAYFCSOUIOV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 77.15, ALogP -0.13, HBA 2, HBD 2, PSA 26.02, QED 0.42
Compound (SMILES): CCNCCCNCCCCNCCCNCC
InChIKey: PGMIWVSHZMWSSI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 258.45, ALogP 0.95, HBA 4, HBD 4, PSA 48.12, QED 0.33
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)cc1
InChIKey: TYMAXGQYKWRKGX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Ability to inhibit [3H]nitrendipine binding to the L-type calcium channel receptor(CCR) in rat heart homogenate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.49, ALogP 4.74, HBA 4, HBD 0, PSA 17.4, QED 0.68
Compound (SMILES): COC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: PBJWWPFSOCFQEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.41, ALogP 3.06, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cccc3[nH]cnc13)C2
InChIKey: NYLAIKCFWFAAIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 2.31, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCC3)cc2c1
InChIKey: HRXGAAUWZJYSFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.46, ALogP 5.16, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]BTCP binding to the dopamine transporter.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): NC1(c2cc3ccccc3s2)CCCCC1
InChIKey: HYVMNAZTYJDWIZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 231.36, ALogP 4.02, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC1(O)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BJXHPQCXFDPUCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.86, HBA 6, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): CC1(O)OC(=O)C(c2cccs2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CTGPIHLEOYRNCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 2.33, HBA 6, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC1(O)OC(=O)C(c2ccc3ccccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CHUNHRFIWQZFCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.45, ALogP 3.42, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2c(N)ccnc21
InChIKey: JZTWTHJFDIWAKD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition constant (Ki) against Human erythrocyte adenosine deaminase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.38, ALogP 2.91, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): CC1(O)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FQAOARDGZGUJND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.37, ALogP 2.42, HBA 6, HBD 1, PSA 89.9, QED 0.8
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(O)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UFEHNDVGKQMOPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 1.97, HBA 6, HBD 2, PSA 100.9, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: JXCARHJPSZBVFH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.29, ALogP 2.71, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(O)OC2=O)cc1
InChIKey: QSIMEXGETHTWEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.48, ALogP 2.99, HBA 6, HBD 1, PSA 80.67, QED 0.64
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2c(N)nccc21
InChIKey: DAWSASDELFSMFB-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition constant (Ki) against Human erythrocyte adenosine deaminase
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 276.38, ALogP 2.91, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCCC3)cc2c1
InChIKey: PMEQNNNPLFEUII-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.51, ALogP 5.94, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCCCC3)cc2c1
InChIKey: HZVAQEFQPWEONV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): c1ccc2sc(C3(N4CCCCCC4)CCCC3)cc2c1
InChIKey: XZXHOFZYYWGLCJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: YHNIVIBBBLJCNF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against v in the sensitive U937 microsome assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.38, ALogP 2.41, HBA 5, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: IHKCSGLIRGMLDE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 2488 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.37, ALogP 3.88, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: UFJYSWCFYDZPKS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 509.42, ALogP 4.27, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): c1ccc2sc(C3(N4CCCCCC4)CCCCCC3)cc2c1
InChIKey: SHYAOKYYAHMSCY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 327.54, ALogP 6.33, HBA 2, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: ALGDHWVALRSLBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: IXMXCFSRQIHRHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: ZIBPFPDJVNOBOW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.53, ALogP 4.25, HBA 6, HBD 0, PSA 37.83, QED 0.65
Compound (SMILES): c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: XRXDAJYKGWNHTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O
InChIKey: SIKWFCDZEGRWDB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P46406
Assay: Binding affinity to GAPDH in rabbit muscle
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 506.6, ALogP 7.01, HBA 4, HBD 4, PSA 106.18, QED 0.13
Compound (SMILES): COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC
InChIKey: IIWOUNLDWKZMQI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to NPY5 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 590.94, ALogP 6.26, HBA 8, HBD 4, PSA 66.58, QED 0.07
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: HXCNRYXBZNHDNE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.46, ALogP 3.28, HBA 5, HBD 0, PSA 54.68, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(O)c(O)ccc2c1
InChIKey: OHWJXNLECYLABW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 218.21, ALogP 2.04, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): NCCc1c[nH]c2ccc(C(N)=O)cc12
InChIKey: WKZLNEWVIAGNAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 203.25, ALogP 0.77, HBA 2, HBD 3, PSA 84.9, QED 0.69
Compound (SMILES): NC1(c2cc3ccccc3s2)CCCCCC1
InChIKey: BCBMINBNEZGMJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 245.39, ALogP 4.41, HBA 2, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): NC1(c2cc3ccccc3s2)CCCC1
InChIKey: CHUXWBUYFQVPQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain homogenates
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 217.34, ALogP 3.63, HBA 2, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): NCCc1c[nH]c2cc(O)ccc12
InChIKey: WZTKTNRVJAMKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Evaluated for the binding affinity to porcine choroid plexus at 5-hydroxytryptamine 2C receptor binding site by using [3H]-MES as a radioligand.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(O)cc1
InChIKey: BAXKULRSDFFZQS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 348.42, ALogP 4.18, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): COC(=O)/C=C\c1cc(O)ccc1O
InChIKey: BQCNSTFWSKOWMA-DJWKRKHSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): COC(=O)/C=C/c1cc(O)ccc1O
InChIKey: BQCNSTFWSKOWMA-GORDUTHDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)coc2n1
InChIKey: IQXPYLVUVFJOHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration for DHFR in Pneumocystis carinii
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 324.17, ALogP 3.31, HBA 6, HBD 3, PSA 102.99, QED 0.68
Compound (SMILES): COC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: OCNYGKNIVPVPPX-HWKANZROSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate after 10 mins
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BGIYKDUASORTBB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.35, ALogP 4.85, HBA 4, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: WXINNGCGSCFUCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration for DHFR in Pneumocystis carinii
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 442.43, ALogP 1.07, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): COc1cc(NCc2coc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: PQRAIAZIJGMIFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration for DHFR in Pneumocystis carinii
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 345.36, ALogP 2.03, HBA 9, HBD 3, PSA 130.68, QED 0.61
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: AZBHFSLUTGHEPH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.35, ALogP 4.94, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: ACXZKUHGYNILFP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration for DHFR in Pneumocystis carinii
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.41, ALogP 1.05, HBA 9, HBD 6, PSA 206.69, QED 0.28
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85