lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(/C=C/c1c[nH]c2ccccc12)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: RFNDJIOAJUUESQ-VRTOBVRTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.56, ALogP 4.36, HBA 5, HBD 2, PSA 91.5, QED 0.19
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: UVJQIYZYQQKIAC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CCSC(=N)Nc1ccccc1C(F)(F)F.Cl
InChIKey: KFYFHBSPTGZSKR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CSC(=N)Nc1ccc([N+](=O)[O-])cc1.I
InChIKey: KYHZQBSHAAVDNW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 211.25, ALogP 2.3, HBA 4, HBD 2, PSA 79.02, QED 0.34
Compound (SMILES): CCSC(=N)Nc1ccncc1.F
InChIKey: WPLIKHOGMJMKQO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccc(O)cc1.I
InChIKey: KVOCVPYURLOASX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 196.28, ALogP 2.49, HBA 3, HBD 3, PSA 56.11, QED 0.39
Compound (SMILES): CCSC(=N)Nc1ccc([N+](=O)[O-])cc1.I
InChIKey: UETFRNWWLIYCPU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 225.27, ALogP 2.69, HBA 4, HBD 2, PSA 79.02, QED 0.36
Compound (SMILES): CCSC(=N)Nc1ccccc1C(C)C.Cl
InChIKey: BCWHMAJKDZVUSP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 222.36, ALogP 3.91, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccc(O)cc2)C1
InChIKey: UIFOPYAHOAZBTB-OWVUFADGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Effective concentration required for partial agonistic activity at Metabotropic glutamate receptor 3; Partial agonist
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 280.28, ALogP -0.17, HBA 5, HBD 4, PSA 124.09, QED 0.6
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CCSC(=N)Nc1ccc(Cl)cc1.Cl
InChIKey: RJWRPUVWTNKSCH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): CCSC(=N)Nc1ccccc1Br.I
InChIKey: YDFSZUZHCYYKKS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.17, ALogP 3.55, HBA 2, HBD 2, PSA 35.88, QED 0.63
Compound (SMILES): CN(CCCl)C1CCc2c(ccc(O)c2O)C1.Cl
InChIKey: FXSSEVXOBNDHJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.75, ALogP 2.13, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12.Cl
InChIKey: SUQKMUDGKJNIFL-XBEDPOHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the Opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.56, ALogP 4.87, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2[N+](=O)[O-])C1
InChIKey: NASQFQUPWFWNSL-OWVUFADGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 3
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 309.28, ALogP 0.04, HBA 6, HBD 3, PSA 147, QED 0.51
Compound (SMILES): CCSC(=N)Nc1cccc(C(=O)O)c1.I
InChIKey: FXKPYIQRNGXTBG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.28, ALogP 2.48, HBA 3, HBD 3, PSA 73.18, QED 0.54
Compound (SMILES): Br.CC(Br)CNC1CCc2cc(O)c(O)cc2C1
InChIKey: GMNDQSYESRTSJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 300.2, ALogP 2.33, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): CCSC(=N)Nc1ccc(N(C)C)cc1.I
InChIKey: HVMQTKDUFFLKBI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 223.34, ALogP 2.85, HBA 3, HBD 2, PSA 39.12, QED 0.61
Compound (SMILES): Br.COc1cccc2c1[C@]13CCN(CCc4ccccc4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: RZMPTMIOTXYHCQ-UUVYGOEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity by its ability to displace [3H]DPDPE from delta receptor in homogenates of guinea pig brain
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.54, ALogP 3.94, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCSC(=N)Nc1ccc(OC)cc1.I
InChIKey: ZCMJXSQLOPCBTM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCC3)cccc12.Cl
InChIKey: GVBBOAYQCPFVTK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity determined against trypsin by Dixon method
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 474.63, ALogP 1.62, HBA 5, HBD 3, PSA 134.12, QED 0.29
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl
InChIKey: XIEGSJAEZIGKSA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: HZANPJRAEGTQHK-WGMYLSDTSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against recombinant human Endothelial nitric oxide synthase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.9, ALogP 4.56, HBA 3, HBD 2, PSA 50.41, QED 0.77
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CCNCc3cccc(Cl)c3)c(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: YNTFQLOSDYMUIG-UXHRTOHASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against recombinant human Endothelial nitric oxide synthase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.34, ALogP 5.21, HBA 3, HBD 2, PSA 50.41, QED 0.69
Compound (SMILES): CN(C(=O)Cc1cccc2ccccc12)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cl
InChIKey: BHAYISJZSMOOAG-PLDOVBROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the Opioid receptor mu 1 affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 406.57, ALogP 4.41, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@H]1CCCC[C@@H]1N1CCCC1.Cl
InChIKey: SMTWGXNCZYEREB-HLRBRJAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the Opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1c2cccc3cccc(c23)C1C(=O)N(C)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCNC1.Cl
InChIKey: CLEFVTXUBJNIAF-HWNWRKHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 433.6, ALogP 3.83, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CC1c2cccc3cccc(c23)C1C(=O)N(C)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cl
InChIKey: OIUUCUYQBPDYSF-CJGCTQKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 432.61, ALogP 5.07, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: ZDIYKBZOTYHQHK-FOKFTXDMSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against recombinant human Endothelial nitric oxide synthase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 367.92, ALogP 4.95, HBA 3, HBD 2, PSA 50.41, QED 0.71
Compound (SMILES): CCSC(=N)Nc1ccc(C)cc1.Cl
InChIKey: NBXVDKZOPFOYRP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 194.3, ALogP 3.09, HBA 2, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): Cl.Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccn2)C1
InChIKey: LNPGOXGRHDNCMT-BIPUAWRDSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 3
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 265.27, ALogP -0.48, HBA 5, HBD 3, PSA 116.75, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl
InChIKey: JUOSPDAEKZAGBH-UULHHVIKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.52, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: NUCMQCYPLNGWBS-XMHBETNISA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against recombinant human Endothelial nitric oxide synthase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 339.87, ALogP 4.52, HBA 3, HBD 2, PSA 50.41, QED 0.86
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: GQPZPXMXRCAWNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity was measured as selectivity for sigma-1 site over muscarinic (M1) receptor in rat using [3H]pirenzepine as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.53, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CC(CO)(CO)NCc1ccc(-c2ccccc2)cc1.Cl
InChIKey: ARIHBQJAVXAJBX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.36, ALogP 2.19, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): CCCCN1CCC2=C(CCCc3ccccc32)C1.Cl
InChIKey: SZHJEUSKHDEKDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 255.41, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(CCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIKey: SMSRPLHXMCRBFM-OZYANKIXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 336.44, ALogP 4.19, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Clc1ccc(Nc2nc(NCc3ccccc3)nc(N/N=C/c3ccccn3)n2)cc1
InChIKey: OIGXFUQKECSIRB-CVKSISIWSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 430.9, ALogP 4.72, HBA 8, HBD 3, PSA 100.01, QED 0.27
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CCCCC2)cc1.Cl
InChIKey: WYWQFOXJJHIHHO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated guinea pig trachea
Measurement: Kd = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 349.52, ALogP 3.56, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CCC2)cc1.Cl
InChIKey: TVWVFSVEVLFPEZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated guinea pig trachea
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.46, ALogP 2.78, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated guinea pig trachea
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CCCN(CCC)CCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: UTZVDTKZPWGOPU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against radioligand [3H]SCH-23390 binding to Dopamine receptor D1 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): CCCN(CCC)CCc1cccc(OC)c1OCCc1ccccc1.Cl
InChIKey: GTEXFPHAOXXODH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against radioligand [3H]SCH-23390 binding to Dopamine receptor D1 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): COc1ccc(CCN)cc1OCCc1ccccc1.Cl
InChIKey: VTJWMPVWTICVBO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): CCCNCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: DEBUJKMNRLLVFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 313.44, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): CCOC(=O)COc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1Cl.Cl
InChIKey: VGFPFAMPVJQNNO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolated ferret detrusor basal tone
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 407.89, ALogP 3.24, HBA 6, HBD 3, PSA 88.02, QED 0.52
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@H]1C.Cl
InChIKey: GOUBEDQIDSPDQA-CACIRBSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity tested in vitro at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Br.CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@@H]1C
InChIKey: OMGYZMRQMBFFAT-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity tested in vitro at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIKey: CJTZJGWSEMBJED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor the membrane fractions of the monkey pituitary
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: VQSAFQZSRQDIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: NBYGGAIQFQJQJY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): CN1CCN(c2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)CC1.Cl.Cl
InChIKey: ZGTRSGUZMFESOL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.39, ALogP 0.6, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XZZXIYZZBJDEEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC#CCOC(=O)C1CN=CNC1.Cl
InChIKey: QDXIQSRFVLMXFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 180.21, ALogP -0.2, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): C#CCOC(=O)C1CN=CNC1.Cl
InChIKey: JWROAMHWGYSSMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 166.18, ALogP -0.59, HBA 4, HBD 1, PSA 50.69, QED 0.44
Compound (SMILES): CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: RITMBTUUFXOURV-KUGOCAJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.32, ALogP 3.93, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccccc1Br.Cl
InChIKey: IUWLCHSSXWBNER-KPVRICSOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.29, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(C(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: ANCAEOVGXHOSET-KUGOCAJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.42, ALogP 4.18, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(C(=O)c1ccc(Br)cc1Cl)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: JMRKBCPIXVJRHU-KUGOCAJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.76, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: HUAVGMPNWISUDV-JUOYHRLASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against Opioid receptor kappa 1 of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Br)cc1.Cl
InChIKey: HGFKVTRVFDZNME-KPVRICSOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.29, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(C(=O)N[C@H]2CCCC[C@@]23CCCN3C)cc1.Cl
InChIKey: BGMPTQIGFCFUBZ-KUGOCAJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): Cl.Cn1cc(CCC2CCNCC2)c2ccccc21
InChIKey: GVMXNGBYWPGZDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 242.37, ALogP 3.11, HBA 2, HBD 1, PSA 16.96, QED 0.87
Compound (SMILES): CN1CCC(CCc2cn(C)c3ccccc23)CC1.Cl
InChIKey: WTIZKXLAZBMALW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.39, ALogP 3.45, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1cccc(Br)c1.Cl
InChIKey: HYJVIUUQDUTPQD-KPVRICSOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.29, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Br.Br.CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIKey: HGHHFIABFLTLCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2A receptor expressed in 3T3 cells using [3H]5-HT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): C=CCC1CCCCN=C1N.Cl
InChIKey: MWTWFHGNUIWLLW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The ability of compound to inhibit mouse Inducible nitric oxide synthase in LPS stimulated mouse RAW cells was determined
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 152.24, ALogP 1.72, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3ccc(F)cc3)no2)CC1.Cl
InChIKey: BVUSDRJWCFPRMM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.51, ALogP 4.63, HBA 5, HBD 0, PSA 41.74, QED 0.51
Compound (SMILES): Cl.Fc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1
InChIKey: YXVMIHQPKNHWMO-IERUDJENSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.52, ALogP 5.13, HBA 4, HBD 0, PSA 32.51, QED 0.49
Compound (SMILES): COc1cccc(OC)c1OCCN1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: SLWNXDOOGGHXNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  3115 nM (pChEMBL 5.506999969482422)
Descriptors: MW 360.41, ALogP 2.13, HBA 6, HBD 0, PSA 64.38, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4F)CC3)on2)cc1OC.Cl
InChIKey: DVLJHMYUPNFSMQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 439.53, ALogP 4.64, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIKey: RZFKCRKQWGLCCW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 381.55, ALogP 4.86, HBA 5, HBD 0, PSA 32.51, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIKey: YANZQHIZNZEGKU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.51, ALogP 4.5, HBA 5, HBD 0, PSA 41.74, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)c(OC)c1.Cl
InChIKey: DXPLSKCYSCJTGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 511.67, ALogP 6.09, HBA 6, HBD 0, PSA 50.97, QED 0.23
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)c1
InChIKey: HTBUIOMSRILIRR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 2314 nM (pChEMBL 5.639999866485596)
Descriptors: MW 496.61, ALogP 5.98, HBA 6, HBD 0, PSA 75.65, QED 0.15
Compound (SMILES): Cl.c1ccc(N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIKey: QCKGYXVPFNYGPA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 367.52, ALogP 4.55, HBA 5, HBD 0, PSA 32.51, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIKey: UYGXAJSFPKGBBQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.54, ALogP 4.56, HBA 6, HBD 0, PSA 41.74, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1OC.Cl
InChIKey: NOSFXMMQATWKEF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 2438 nM (pChEMBL 5.610000133514404)
Descriptors: MW 511.67, ALogP 6.09, HBA 6, HBD 0, PSA 50.97, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)c(OC)c1.Cl
InChIKey: GOZHOQUONXCJAS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.54, ALogP 4.5, HBA 6, HBD 0, PSA 50.97, QED 0.47
Compound (SMILES): CCCC1CCCCC(N)=N1.Cl
InChIKey: LNAFEIMDSUXGKI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of human Neuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 154.26, ALogP 2.09, HBA 2, HBD 1, PSA 38.38, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIKey: UFCRLKSPZDZEGL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.54, ALogP 4.89, HBA 5, HBD 0, PSA 41.74, QED 0.47
Compound (SMILES): CC1CCN=C(N)CC1.Cl
InChIKey: MPUMTNHNSVOBJS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of Neuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Cl.c1ccc(C(c2ccccc2)N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIKey: PVTZGIYFKUTIEP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 457.64, ALogP 6.13, HBA 5, HBD 0, PSA 32.51, QED 0.28
Compound (SMILES): C(=C/c1cc(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1)\c1ccccc1.Cl
InChIKey: PZPTVQNVGDIBHE-RZLHGTIFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.65, ALogP 6.57, HBA 4, HBD 0, PSA 32.51, QED 0.24
Compound (SMILES): C(=C/c1cc(CCCCN2CCN(c3ccccc3)CC2)on1)\c1ccccc1.Cl
InChIKey: GPZBHWMHLKUHEN-WPDLWGESSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.53, ALogP 4.99, HBA 4, HBD 0, PSA 32.51, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)c(OC)c1.Cl
InChIKey: ZRUVDPINVPKPDX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.57, ALogP 4.51, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): CCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.Cl
InChIKey: XDVTUCPWTBAABN-UTONKHPSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 337.36, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCCCC1CCCCC(N)=N1.Cl
InChIKey: ILVCOOLKDRRADQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The ability of compound to inhibit mouse Inducible nitric oxide synthase in LPS stimulated mouse RAW cells was determined
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 168.28, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): C[C@@H]1CCCC(N)=NC1.Cl
InChIKey: MCQGDMHXQSVJCT-FYZOBXCZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of human nNeuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Cl.NC1=NC(c2ccccc2)CCCC1
InChIKey: XDAVHPHLGGRZID-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The ability of compound to inhibit mouse Inducible nitric oxide synthase in LPS stimulated mouse RAW cells was determined
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 188.27, ALogP 2.66, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): CCC(CC)CC1CCCCC(N)=N1.Cl
InChIKey: JNYFPDUQFHJYOP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The ability of compound to inhibit mouse Inducible nitric oxide synthase in LPS stimulated mouse RAW cells was determined
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 196.34, ALogP 3.11, HBA 2, HBD 1, PSA 38.38, QED 0.74
Compound (SMILES): Cl.NC1=NCCCCC1
InChIKey: QYMDLBQFLKOPGW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of human Neuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: IYCHLJUNTPGPDR-CCYOJKHQSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration against plasmin.
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 544.66, ALogP 1.41, HBA 5, HBD 6, PSA 160.64, QED 0.18
Compound (SMILES): CCC1CCCCN=C1N.Cl
InChIKey: JAYRIVWAKATUQZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of Neuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C=CCC1CCCCC(N)=N1.Cl
InChIKey: KSSBLKZMYPTJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of human Neuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 152.24, ALogP 1.86, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)CCCN)nn3C)[nH]c2n(CCC)c1=O.Cl
InChIKey: DKOPIZMDPYEJLD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.49, ALogP 0.78, HBA 9, HBD 3, PSA 145.62, QED 0.47
Compound (SMILES): Cl.c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: BUAJNGPDPGKBGV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 33637 nM (pChEMBL 4.46999979019165)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN1CCCC(c2cccc(C)c2)C1.Cl
InChIKey: RHFLFFLNDKHYFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): Cl.O=C(c1ccncc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
InChIKey: YHLIANIUQRLCCV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.53, ALogP 3.23, HBA 6, HBD 2, PSA 113.43, QED 0.28
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: YTPHNZMVACGXHO-APTPAJQOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 396.44, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC.Cl
InChIKey: ZRNKXJHEQKMWCH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.58, ALogP 3.21, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): CCCN1CCCC(c2ccccc2)C1.Cl
InChIKey: HUSUPDDKKNANEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
Measurement: Ki = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@@H]1CC2
InChIKey: IJVRIRGMZPKDAM-GGMFNZDASA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Br.CN1CCc2cc(O)c(O)cc2C1
InChIKey: DIOSEYVQKFBXID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 179.22, ALogP 1.09, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
InChIKey: AKEWZQKXKAGNNM-QFHYWFJHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 591.5, ALogP 5.58, HBA 5, HBD 2, PSA 100.63, QED 0.25
Compound (SMILES): CCCc1csc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21.Cl
InChIKey: LHMUIGSLAXSPDA-SATBOSKTSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ncc(C)nc34)c2Cl)cc1.Cl
InChIKey: AFSNDUSSWFDOIU-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27