lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-UWTIGNOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards opioid receptor kappa 1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)Cc1cccs1
InChIKey: HOXXZIGMLCYDKG-ZKWNWVNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against vanilloid receptor 1 (VR1) using [3H]RTX in rat spinal cord membranes
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.7, ALogP 7.94, HBA 2, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1[C@@H]2O
InChIKey: CTLFZKBHJPSVMV-SLTAFYQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1ccsc1
InChIKey: CHYTYNWDGNFICV-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against vanilloid receptor 1 (VR1) using [3H]RTX in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.66, ALogP 7.98, HBA 3, HBD 0, PSA 26.3, QED 0.15
Compound (SMILES): O=P(O)(O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: HIILOVHYWAEGDS-QBHOUYDASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme 1 (ECE)
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 513.54, ALogP 5.03, HBA 5, HBD 4, PSA 124.02, QED 0.19
Compound (SMILES): Cc1nc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccccc3)NC2=O)c[nH]1
InChIKey: HEOQNUAQOHARQX-UCJIMMPYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1110.34
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIKey: YVJGCQAEHPDHCM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 272.26, ALogP 2.91, HBA 4, HBD 2, PSA 92.47, QED 0.64
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: CMLNDCUXASGBMQ-NQUQXYBYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Functional activity in RAT-1cells, transiently-transfected with human Prostaglandin E receptor EP1 (% of control ligand, 17-phi-PGE2<50%)
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.5, ALogP 4.11, HBA 4, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: QPBFLOWZPFHTHE-ADVKVLRRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 733.76
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: PXGPLTODNUVGFL-YNNPMVKQSA-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 354.49, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): O=P(O)(O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1
InChIKey: UUMKQZVEZSXWBY-HNNXBMFYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibitory activity against endothelin-converting enzyme
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.33, ALogP 1.88, HBA 5, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): c1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: MTSNDBYBIZSILH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 221.26, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: OZQPRMAYOQICHP-LOBOJTKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1117.28
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.33, ALogP 3.07, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNCc1ccoc1
InChIKey: RUJDAYLPXBMWEC-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against vanilloid receptor 1 (VR1) using [3H]RTX in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.59, ALogP 7.51, HBA 2, HBD 1, PSA 25.17, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccoc1
InChIKey: FZNNBSHTNRBBBD-DOFZRALJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.58, ALogP 7.04, HBA 2, HBD 1, PSA 42.24, QED 0.25
Compound (SMILES): Cc1ccccc1CC[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: KPGHPIKMOMXLLY-BVAFDOMYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 3.85, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: BIXJFIJYBLJTMK-MEBBXXQBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12
InChIKey: SEDUMQWZEOMXSO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3028.31 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.17, ALogP 3.24, HBA 4, HBD 3, PSA 106.49, QED 0.65
Compound (SMILES): CC/C=N/OCC(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: NDHYIUBMLSUCRK-SMUUFOEFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory concentration against beta-2-adrenergic receptor in isolated guinea pig tracheal strips
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.5
Compound (SMILES): CC/C=N/OCC(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: TYGOTIAJLOOLSK-IERGNXEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory concentration against beta-2-adrenergic receptor in isolated guinea pig tracheal strips
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.46
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: DSVAWVBHUBDAPY-AHJNKEMKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Functional activity in RAT-1cells, transiently-transfected with human Prostaglandin E receptor EP1 (% of control ligand, 17-phi-PGE2=100%)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 460.53, ALogP 4.56, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BELJCUQQCDVGKE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Potency at histamine H1 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 309.41, ALogP 4.06, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2F)[C@H](O)C[C@@H]1O
InChIKey: ZGXUCMQIVLIZTA-DMPNSMEDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): N#Cc1cccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: IGPMAEAKYUTWSY-BVAFDOMYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Compound was evaluated for its ability to displace [3H]-PGE-2 from human Prostaglandin E receptor EP3 isolated from CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 3.42, HBA 5, HBD 4, PSA 121.78, QED 0.36
Compound (SMILES): CCc1cccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: SFYIMOUYRJPZOY-UDIRQSBCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.59, ALogP 4.11, HBA 4, HBD 4, PSA 97.99, QED 0.34
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: GOBXSXIHPUGHDS-MDFDAHAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 657.66
Compound (SMILES): C/C(=N\O)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1
InChIKey: FZEPGCUMVPBMBP-OQKWZONESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Potency at histamine H1 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.45, ALogP 4.45, HBA 4, HBD 1, PSA 45.06, QED 0.48
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: WSSHBIZVZFEFDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.53, ALogP 3.64, HBA 6, HBD 1, PSA 79.31, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccco1
InChIKey: GSAYXEIDCUNWNR-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.56, ALogP 7.47, HBA 3, HBD 0, PSA 39.44, QED 0.17
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)ccnc21
InChIKey: HDVZWQWXAQRFKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 254.29, ALogP 2.51, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CCO/N=C/C(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: CEDAETXCGKHVTR-AXGWIPDMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory concentration against beta-2-adrenergic receptor in isolated guinea pig tracheal strips
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): CCCO/N=C/C(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: BYJTXISEZVIXKQ-AXGWIPDMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory concentration against beta-2-adrenergic receptor in isolated guinea pig tracheal strips
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccco1
InChIKey: APIGNIKRTNRBHU-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.58, ALogP 7.04, HBA 2, HBD 1, PSA 42.24, QED 0.25
Compound (SMILES): C[C@H](O)[C@@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: WZAMLQNJEPHSTH-JMCLYXOWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1130.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCCO1
InChIKey: SFYRLUUNTCTRFX-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.59, ALogP 6.85, HBA 3, HBD 0, PSA 35.53, QED 0.16
Compound (SMILES): CCO/N=C/C(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: FZZNSNUZOLBVKD-OATOSIDGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory concentration against beta-2-adrenergic receptor in isolated guinea pig tracheal strips
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 174.24, ALogP 0.37, HBA 4, HBD 2, PSA 53.85, QED 0.45
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: LFUFVTQOVKMIOX-AHJNKEMKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity for Prostanoid EP4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 3.54, HBA 4, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2cccc(F)c2)[C@H](O)C[C@@H]1O
InChIKey: YRTPAGJEAKGFJE-AHJNKEMKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in CHO-KI cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.53, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-CQSZACIVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: HGUGDVPBNFFDAR-NVKXZJFQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1096.31
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: HJGHPWYMORIUAG-FFQQBTGJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1124.36
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(O)c(O)c(O)c3)nc2c1O
InChIKey: DEHWDDWRZXNDCL-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.3, ALogP 2.93, HBA 6, HBD 5, PSA 131.11, QED 0.46
Compound (SMILES): COc1ccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)cc1
InChIKey: JGFWKVOZNOCRII-PBZQEHOFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.56, ALogP 3.55, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): COc1cccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: DAQYIUROFOIFAX-PBZQEHOFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.56, ALogP 3.55, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O
InChIKey: TWWQHCKLTXDWBD-MVTGTTCWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 550.65, ALogP 3.7, HBA 7, HBD 4, PSA 145.33, QED 0.16
Compound (SMILES): COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FDCBFBSFHLWFFU-CBGVGXTISA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity against kallikrein
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 735.73
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1cccs1
InChIKey: ZNGWAJZYXIXAAF-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against vanilloid receptor 1 (VR1) using [3H]RTX in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.66, ALogP 7.98, HBA 3, HBD 0, PSA 26.3, QED 0.15
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: HGUGDVPBNFFDAR-NVTBXEIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1096.31
Compound (SMILES): C/C=N/OCC(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: AOEKXTNATAJARR-IERGNXEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory concentration against beta-2-adrenergic receptor in isolated guinea pig tracheal strips
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): CCCO/N=C/C(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: YOUILIJZVUZTEE-STEBJYADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory concentration against beta-2-adrenergic receptor in isolated guinea pig tracheal strips
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1
InChIKey: IJBZOOZRAXHERC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.59, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccoc1
InChIKey: LUQCLMHCNLBLSQ-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 cannabinoid receptor using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.56, ALogP 7.47, HBA 3, HBD 0, PSA 39.44, QED 0.17
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: DLEWBCCCSUQVHV-RFGFGPHLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 677.65
Compound (SMILES): CC1=C(CC/C(C)=C/c2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BTFYSNDGWSYEGA-CCEZHUSRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against RXR-alpha receptor
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.45, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C/C=N/OCC(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: BIQVHTUFNCTQQV-XPMHIUKKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory concentration against beta-2-adrenergic receptor in isolated guinea pig tracheal strips
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 174.24, ALogP 0.37, HBA 4, HBD 2, PSA 53.85, QED 0.45
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: XECZBZWECQIBDA-LELZANKISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 428.95, ALogP 3.64, HBA 5, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-JWQCQUIFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using [3H]spiperone as radioligand
Measurement: Ki = 827.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccncc2)o1
InChIKey: UMPGWHXDJJYISZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCCC(C)(C)[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: NWYKVXPSSKITNL-OUUBHVDSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Functional activity in RAT-1cells, transiently-transfected with human Prostaglandin E receptor EP1 (% of control ligand, 17-phi-PGE2<20%)
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.57, ALogP 4.13, HBA 4, HBD 4, PSA 97.99, QED 0.34
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: WMHAOJIJVNDMKA-BRIYLRKRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.52, ALogP 3.49, HBA 4, HBD 4, PSA 97.99, QED 0.36
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(c3ccccc3)c3ccccc3)O[C@@H]1C2
InChIKey: SAHIWIHDGKJMDR-DWTJSFPDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 753.75
Compound (SMILES): COc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: MLCUFIVGGFREKB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-Q-ICS 205-930 from rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.32, HBA 5, HBD 2, PSA 89.96, QED 0.56
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: YMRWVEHSLXJOCD-SCOYTADVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Functional activity in RAT-1cells, transiently-transfected with human Prostaglandin E receptor EP1 (% of control ligand, 17-phi-PGE2=80%)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.54, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccc(F)cc2)[C@H](O)C[C@@H]1O
InChIKey: BTTDPLCDPXPOEM-AHJNKEMKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): COc1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: XLTKBDZXXGQCSC-TWGQIWQCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 218.21, ALogP 0.88, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): NCCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
InChIKey: MQYFTEBJWOVBLK-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-Q-ICS 205-930 from rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.3, ALogP 1.23, HBA 5, HBD 3, PSA 106.75, QED 0.65
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncco1
InChIKey: WWYUNXGFLPTVRR-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.52, ALogP 6.89, HBA 3, HBD 0, PSA 43.1, QED 0.19
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: XMSAWCPABLSFFM-ATKGNVCISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 707.72
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)NC)cc1
InChIKey: LMNLCZMPOVGXTB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.5, ALogP 3.6, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: HLQVKHILGYCUSU-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibitory activity against AICAR formyltransferase of Lactobacillus casei
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.45, ALogP 0.65, HBA 9, HBD 7, PSA 199.79, QED 0.29
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: ORKZENVLWQBZGR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Potency at histamine H1 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 323.44, ALogP 4.45, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2o1
InChIKey: APIPEDDJLOMNRC-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.58, ALogP 8.05, HBA 3, HBD 0, PSA 43.1, QED 0.17
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3)nc2c1O
InChIKey: DXDQPFWGDWVGIG-LZCJLJQNSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 307.31, ALogP 3.51, HBA 4, HBD 3, PSA 90.65, QED 0.69
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: IWBONKMODGBEOX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 194.19, ALogP -0.18, HBA 4, HBD 2, PSA 83.54, QED 0.7
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(CCCN)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: DWRYDXIVRLJQFS-KWGBNJDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1054.27
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccsc1
InChIKey: PVSHBXRDJJCMAB-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against vanilloid receptor 1 (VR1) using [3H]RTX in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.64, ALogP 7.51, HBA 2, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccsc1
InChIKey: YOPBWSZRYHDZAA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.63, ALogP 7.94, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ncc[nH]2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: ZZPIZTRTJLPEKP-FKSJIRLYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Maximum agonist response for mouse melanocortin 5 receptor (MC5R)
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1146.37
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: BGHGOKPNEQCGCY-RSTNRAGRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1110.34
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3O)nc2c1O
InChIKey: CPDSFOPJYPRZMV-ORCRQEGFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of human immunodeficiency virus-1 (HIV-1) integrase.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1O
InChIKey: FSLDLBJGAMZARH-QHHAFSJGSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.33, ALogP 3.52, HBA 5, HBD 3, PSA 99.88, QED 0.67
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(N)ns3)cc12
InChIKey: BEDGPDAVDXHRMR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-Q-ICS 205-930 from rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 301.42, ALogP 2.3, HBA 5, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC(C)(C)[C@@H](C(=O)O)NC2=O)cc1
InChIKey: GZVHKYLTFQBPMK-NEWJYFPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to opioid receptor mu in guinea pig brain homogenates
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 616.81, ALogP 2.51, HBA 8, HBD 6, PSA 170.85, QED 0.26
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)CC1C2
InChIKey: CHWUTFJMLXHAEH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki = 2536 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.32, ALogP 2.09, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccccc3)nc2c1O
InChIKey: LYGUWNHNFGYTGZ-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.31, ALogP 3.81, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-IYYJOCMQSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 expressed in baculovirus
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O
InChIKey: IQHIEHIKNWLKFB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 782.53, ALogP 0.02, HBA 22, HBD 13, PSA 385.24, QED 0.04
Compound (SMILES): CCCCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: OORIPAIYDLQOTG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with androstenedione
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.47, ALogP 4.24, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Sc1nnc(NCCc2ccccc2)s1
InChIKey: CCTQEHDMZKCPPK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 237.35, ALogP 2.48, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: JYGQRLOMJKRAQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)cc2n(CCC)c1=O
InChIKey: UBJAFKSHHKGNMT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 311.39, ALogP 2.98, HBA 4, HBD 1, PSA 59.79, QED 0.79
Compound (SMILES): CCCCNC(=N)NC(=N)N
InChIKey: XSEUMFJMFFMCIU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 157.22, ALogP -0.21, HBA 2, HBD 5, PSA 97.78, QED 0.22
Compound (SMILES): CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
InChIKey: DYLGFOYVTXJFJP-MYYYXRDXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 41839.8 nM (pChEMBL 4.380000114440918)
Descriptors: MW 528.95, ALogP 9.15, HBA 2, HBD 1, PSA 23.47, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIKey: OUDSBRTVNLOZBN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 1.77, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: HWVNEWGKWRGSRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.5, ALogP 6.34, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: YDBLKRPLXZNVNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.51, ALogP 6.2, HBA 5, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): Oc1cccc(C23CCN(CCc4ccccc4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: VKQDNMNJRBVFMC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.55, ALogP 5.42, HBA 2, HBD 2, PSA 39.26, QED 0.47
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(Cc4ccccc4)no3)cc12
InChIKey: ODYUGGSOAUEDQI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-Q-ICS 205-930 from rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.31, HBA 4, HBD 2, PSA 80.73, QED 0.59
Compound (SMILES): O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: WJZHVBZSCOLDKV-YHYXMXQVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 227.22, ALogP 1.35, HBA 2, HBD 3, PSA 73.99, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(=O)O)cc1
InChIKey: IYDNASQEPFLDOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.41, ALogP 5.34, HBA 4, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WMJAKEDTFIYKBZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 660.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 318.42, ALogP 3.81, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N[C@@H]1C(=O)O
InChIKey: QRZQJIHCHBMRCN-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to opioid receptor mu in guinea pig brain homogenates
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 576.7, ALogP 0.92, HBA 9, HBD 7, PSA 191.08, QED 0.23
Compound (SMILES): Cc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: BHZAJXDSABBUCR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-Q-ICS 205-930 from rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 2.03, HBA 4, HBD 2, PSA 80.73, QED 0.74
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(C4CC4)no3)cc12
InChIKey: LSUAPUGYEULDQN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-Q-ICS 205-930 from rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 2.6, HBA 4, HBD 2, PSA 80.73, QED 0.76
Compound (SMILES): NCCc1c[nH]c2ccc(CCc3nc(Cc4ccccc4)no3)cc12
InChIKey: SCFZGOGBRPRNPV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-Q-ICS 205-930 from rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.43, HBA 4, HBD 2, PSA 80.73, QED 0.54
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-TZIWHRDSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
InChIKey: GJLPUJJLZFRDTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.35, ALogP 1.83, HBA 5, HBD 2, PSA 83.97, QED 0.75
Compound (SMILES): Cc1noc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: PBIQSWDDDJWZKX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-Q-ICS 205-930 from rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.36, ALogP 2.55, HBA 4, HBD 1, PSA 57.95, QED 0.78
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: XQDVWYSATRRSMJ-ORCRQEGFSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.55