lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2cc(O)ccc2C1
InChIKey: APXQNCYYJXLPGT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 1 in SK-N-MC cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 513.64, ALogP 3.25, HBA 4, HBD 5, PSA 131.54, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: CKLGDGIPAWRWBO-QUFQHBKWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1423.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)S(C)(=O)=O)C(N)=O
InChIKey: KLJJOCMENGMKPJ-LLTFUCSQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1377.7
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1
InChIKey: UVBJVUYVRZYYHC-ZHRRBRCNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.54, ALogP 4, HBA 4, HBD 5, PSA 122.9, QED 0.2
Compound (SMILES): CC(C)C[C@@H](/C=N/NC(=O)CN(C)C)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WUINYGBPWKNVAB-SHRSOGDZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 471.6, ALogP 1.32, HBA 6, HBD 3, PSA 119.97, QED 0.31
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccsc3CN[C@H]1CC2
InChIKey: UUGICWXWTLQAGO-NHYWBVRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): COC(=O)c1ccc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)[nH]c3c2c1
InChIKey: IUVZIQRYAOYUSW-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 505.6, ALogP 3.36, HBA 8, HBD 1, PSA 93.63, QED 0.42
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C#N)cc54)c3=O)C[C@@H]21
InChIKey: QVUBNAGFZOXDDD-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C(F)(F)F)ccc54)c3=O)C[C@@H]21
InChIKey: HNZVUWXVRHTZSM-IFXJQAMLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.56, ALogP 4.59, HBA 6, HBD 1, PSA 67.33, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CC(=O)NO)C1CCCCC1)c1nc(-c2ccccc2)c[nH]1
InChIKey: FVGUURIXHJHLQF-PMACEKPBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 426.56, ALogP 4.37, HBA 4, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc(-c2ccccc2)c[nH]1
InChIKey: YIJAXOAFVMWOOR-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.52, ALogP 3.84, HBA 4, HBD 4, PSA 107.11, QED 0.36
Compound (SMILES): COC(=O)c1ccc2[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc2c1
InChIKey: JCVSSJUXUIJGBT-QAPCUYQASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.52, ALogP 3.11, HBA 6, HBD 4, PSA 133.41, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)C)C(N)=O
InChIKey: UTPJLSSEWJDNMU-LLTFUCSQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1313.64
Compound (SMILES): CSCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: KILCFUOZURTGJR-HMRYRWBASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1345.71
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)cc3)O[C@@H]1C2
InChIKey: AEAKGPDMUCEEJW-JZQATKQDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 488.44
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C1CC=CCC1
InChIKey: DAOYFWLHAONEET-DTQAZKPQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.37, ALogP 3.3, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIKey: AOUQZUZEYSDMEZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 1 in SK-N-MC cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.6, ALogP 2.94, HBA 4, HBD 5, PSA 142.83, QED 0.16
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1
InChIKey: JFSFEFGCZPVGJS-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.49, ALogP 1.87, HBA 7, HBD 4, PSA 165.58, QED 0.3
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: SFGICYDWGLAKND-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.47, ALogP 1.92, HBA 6, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against thymidylate synthase (TS)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.49, ALogP 1.92, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): C=CCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: JPOLNUFLXGMJFN-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 294.31, ALogP 2.9, HBA 4, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: KSAAUHMSLCPIEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.45, ALogP 3.43, HBA 4, HBD 1, PSA 64.09, QED 0.7
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1
InChIKey: RMYZAXPSPBYHQM-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.48, ALogP 1.7, HBA 7, HBD 4, PSA 165.58, QED 0.35
Compound (SMILES): CCCCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: SEMCWGFHMAHXMF-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.38, ALogP 4, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CCCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: CRPJRDSZFQFPNI-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 296.32, ALogP 3.13, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)c(C)cn2N(CCC)c1ccncc1F
InChIKey: PTXWLJMKMSWCDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.69-1.2
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.48, ALogP 5.05, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-N
Target: Efflux transporter (SINGLE PROTEIN), Salmonella newport
UniProt: Q3S5C3
Assay: Inhibition of Salmonella enterica serotype Newport AM17274 cephalosporinase CMY-31 by UV spectrophotometer in presence of 100 uM of cephalothin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.44, ALogP -1.17, HBA 10, HBD 4, PSA 201.58, QED 0.17
Compound (SMILES): CN(C)c1ccc2c(c1)CCN2C(=O)Nc1cccnc1
InChIKey: CBDUBPRIZSXHOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 282.35, ALogP 2.74, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CSc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: VQJYXENSGGKYBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 319.82, ALogP 4.05, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(-c3ccccc3)c(Cl)cc21
InChIKey: GWVLAKFPEOAVDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.82, ALogP 5, HBA 2, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): C[C@H](COc1ccccc1)NC(=O)[C@H](C#N)C(C)(C)C
InChIKey: RHFCYORLEUNWBK-OCCSQVGLSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 274.36, ALogP 2.76, HBA 3, HBD 1, PSA 62.12, QED 0.9
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC1CC2
InChIKey: XXJYEXQZTBPUJV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CC(C)c1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: HDBXAVYYGFJNFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.8, ALogP 4.45, HBA 2, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3cc(Cl)ccc3s2)c1
InChIKey: XTKQDRDDLFGMQC-MGUPHCMFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.23, ALogP 9.01, HBA 5, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: LVJUXRYTNUQELA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 351.33, ALogP 4.09, HBA 3, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
InChIKey: YDQWDHRMZQUTBA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, cytosolic 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13601
Assay: Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.24, ALogP 1.37, HBA 5, HBD 3, PSA 94.83, QED 0.62
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(s2)CCC3)c1
InChIKey: QOEXKMGAAOGXMD-NCJIYNIUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 547.79, ALogP 7.69, HBA 5, HBD 2, PSA 70.42, QED 0.24
Compound (SMILES): CNCC(O)c1cc(O)c(O)cc1F
InChIKey: DKBXREAGJFVVAP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of [3H]- WB-4101
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): N=C(N)Nc1ccc(Cl)cc1
InChIKey: ZSJNJAJDBNFVCA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: Inhibition of human OCT3 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): CC(C)Oc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: HBXZWCJBKLPIGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.36, ALogP 4.48, HBA 3, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CCNCC2)cc1
InChIKey: FWPAVENSJPMGJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 276.38, ALogP 4.3, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CCNCCCNCCCNCCCNCC
InChIKey: UMJJGDUYVQCBMC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 244.43, ALogP 0.55, HBA 4, HBD 4, PSA 48.12, QED 0.34
Compound (SMILES): C[C@H](COc1cc(F)ccc1F)NC(=O)C(C#N)C(C)(C)C
InChIKey: QBSPHETXHGBDOW-RWANSRKNSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 310.34, ALogP 3.03, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): c1ccc(CCN2CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1
InChIKey: MONKRYYJEIHBRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.54, ALogP 6.26, HBA 1, HBD 1, PSA 19.03, QED 0.43
Compound (SMILES): Cc1nc2ccc(CN(C)c3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: UHXHOXHSEWLUFU-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 454.44, ALogP 0.71, HBA 8, HBD 4, PSA 178.47, QED 0.36
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccccc2)C1
InChIKey: ARQQAWGLHSVKJB-PKTZIBPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 442, ALogP 4.09, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: PSGKNQMWAGNGKK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor-Antagonism in isolated rat heart ventricle. ( for R-enantiomer)
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 288.39, ALogP 2.96, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)c(N)c3)O[C@@H]1C2
InChIKey: OKMCSOFXEOFONY-FIBRCKFESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 503.46
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccc(Cl)cc21
InChIKey: LOMPSBWQXLVHJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 273.72, ALogP 3.33, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccc(C(F)(F)F)cc21
InChIKey: RAMPSIASZJKPKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.27, ALogP 3.7, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CSc1ccc2c(c1)CCN2C(=O)Nc1cccnc1
InChIKey: IRRJKRJNCNEHIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.37, ALogP 3.4, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)/C=C/c2ccc(Cl)cc2)C1
InChIKey: VEWSJWHSMIMAHF-HKGQOMTBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.49, ALogP 5.14, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)cc3N)O[C@@H]1C2
InChIKey: GEGPKJUQKQSQAE-FIBRCKFESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 503.46
Compound (SMILES): CSc1cc2c(cc1I)N(C(=O)Nc1cccnc1)CC2
InChIKey: CUADVXQACYAMRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.27, ALogP 4, HBA 3, HBD 1, PSA 45.23, QED 0.6
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: YYMMCKTYZLLVOG-OUKQBFOZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested in vitro to inhibit Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 447.66, ALogP 7.69, HBA 4, HBD 1, PSA 56.79, QED 0.17
Compound (SMILES): CC[C@]1(C(=O)N[C@@H](C)COc2cc(F)ccc2F)C(C)C1(Cl)Cl
InChIKey: MPBOAHOSHQCIGL-JGQSAAPQSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.24, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1sc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1C(C)C
InChIKey: FQVRRIYWOPAAKP-ZNKUEKHZSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 563.83, ALogP 8.63, HBA 5, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): CCSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: SZMGAQKVODISQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 367.4, ALogP 4.81, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): Clc1cccc2cc3n(c12)CCNC3
InChIKey: AWEHDQNNOZXHOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 206.68, ALogP 2.4, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-CYBMUJFWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C(CSSCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: CYNYZGWJRWHWPG-CTHHFRLWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluation for the inhibition of delta opioid binding to bovine striatal membranes by the affinity ligand 0.2 nM [3H]-p-Cl-DPDPE radiolabeled opioid
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 827.04, ALogP 3.69, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): N#Cc1ccc2c(c1)CNC(CF)C2
InChIKey: UYOIEPOOLGXPIW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 190.22, ALogP 1.54, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sc(Cl)cc3CN[C@H]1CC2
InChIKey: IFZPBOWTIKDDCU-HZMBPMFUSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 307.8, ALogP 3.36, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/CC1CCCO1
InChIKey: JASMTTLIMCQUTI-ZENAZSQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.58, ALogP 2.98, HBA 3, HBD 3, PSA 65.96, QED 0.41
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1C1CCC2C1
InChIKey: TXHKKANZSDSWIS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 323.44, ALogP 3.64, HBA 4, HBD 1, PSA 51.38, QED 0.91
Compound (SMILES): Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIKey: PPQNQXQZIWHJRB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.36, ALogP 5.55, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): O=C(O)/C(O)=C(\O)C(=O)O
InChIKey: BZCOSCNPHJNQBP-OWOJBTEDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 148.07, ALogP -0.52, HBA 4, HBD 4, PSA 115.06, QED 0.31
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3c2CCCC3)n1
InChIKey: ZMWHHNZCXGTSLB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 357.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.47, ALogP 3.68, HBA 4, HBD 1, PSA 51.38, QED 0.9
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCCC2
InChIKey: UWOZQXPAWBDKCL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.46, ALogP 3.54, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(C)OP(=O)(O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: SXCAXFFQCFPMNM-IERDGZPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta3 AR expressing cell membranes
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.89, ALogP 4.54, HBA 5, HBD 3, PSA 88.02, QED 0.44
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)(C)c1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: FZGYMZTVBMODJR-GUYCJALGSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1
InChIKey: SDWUPSHVUBKGKN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: Binding affinity for Dopamine receptor D1 was determined by using [3H]SCH-23390 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(CC(=O)c4ccccc4)CC3)cc2)n1
InChIKey: FUYOBXOTRAXEFA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.53, ALogP 3.37, HBA 5, HBD 1, PSA 62.46, QED 0.62
Compound (SMILES): Cc1ccnc(N)c1
InChIKey: ORLGLBZRQYOWNA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE C-terminal domain
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIKey: DDKOMKXCUXCQBS-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CN(C)C1CCCCC1Oc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: HAUBUNNZVAGIGM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 2367 nM (pChEMBL 5.630000114440918)
Descriptors: MW 361.49, ALogP 4.74, HBA 4, HBD 1, PSA 51.38, QED 0.73
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3c2CCCC3)CC1
InChIKey: BMMQHMBKVRPTTF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.51, ALogP 2.84, HBA 5, HBD 1, PSA 54.62, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: ZBDUNBHRAGZXHV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 516, ALogP 4.29, HBA 4, HBD 2, PSA 94.11, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1
InChIKey: VRGKADOJCYTXCK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 362.48, ALogP 3.11, HBA 5, HBD 1, PSA 54.62, QED 0.76
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: UCQCEIZNVJVIKL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 490.95, ALogP 4.23, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCC(F)CC2)c2ccccn2)CC1
InChIKey: JQSMVIQRTYWIED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing human 5-hydroxytryptamine 1A receptor by Panlabs assay
Measurement: Ki = 0.247 nM (pChEMBL 9.609999656677246)
Descriptors: MW 440.56, ALogP 3.77, HBA 5, HBD 0, PSA 48.91, QED 0.66
Compound (SMILES): c1ccc2nc3ccccc3cc2c1
InChIKey: DZBUGLKDJFMEHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human C-terminal 6His-tagged AChE (Glu32 to Leu614 residues) expressed in CHO cells using acetylthiocholine iodide as substrate preincubated for 5 mins measured after 15 mins by DTNB reagent based assay
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 179.22, ALogP 3.39, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)NO)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: SHHXPBZUARGGAY-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 378.86, ALogP 2.48, HBA 5, HBD 4, PSA 90.82, QED 0.4
Compound (SMILES): C[C@H](Cc1ccc(OCS(=O)(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: JNLNXPCQHIQTRM-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.9, ALogP 2.82, HBA 5, HBD 3, PSA 95.86, QED 0.56
Compound (SMILES): COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: ZFLBZHXQAMUEFS-KUHUBIRLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 377.87, ALogP 3.15, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): Clc1ccc2c(c1)cc1n2CCNC1
InChIKey: QKGDOWUCRMVFPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 206.68, ALogP 2.4, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): COc1cccc2cc3n(c12)CCNC3
InChIKey: NVWYMOYTOXXDBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSFYVNRABGRTNY-UBHSHLNASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)c1ccccc1
InChIKey: JJZOQPVLOHJZGM-RPWUZVMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 507.7, ALogP 4.1, HBA 3, HBD 3, PSA 77.04, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)Nc1ccccc1
InChIKey: RRXSUVGMGXNSHH-RPWUZVMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.72, ALogP 4.49, HBA 3, HBD 4, PSA 89.07, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-YPJJGMIRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CC(=O)N1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: XTHRYOXBWGIYIB-UXHICEINSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.63, ALogP 2.81, HBA 3, HBD 3, PSA 77.04, QED 0.38
Compound (SMILES): O=C1Cc2ccccc2N1
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 assessed as reduction in acetyl-coenzymeA formation by RapidFire mass spectrometry
Measurement: IC50 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 133.15, ALogP 1.18, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccccc1
InChIKey: GMJZIBRLJSUXFH-RPBOFIJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 493.72, ALogP 4.46, HBA 3, HBD 3, PSA 59.97, QED 0.32
Compound (SMILES): CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: IDHHFWWIAXZCEN-MOPGFXCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.62, ALogP 2.89, HBA 3, HBD 3, PSA 59.97, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-RRUVMKMCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity against HIV-1 protease
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: TZUKARBKFHPFDV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 294.38, ALogP 3.91, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: QFADNOVKNDFOQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.93, ALogP 4.74, HBA 6, HBD 1, PSA 55.63, QED 0.27
Compound (SMILES): CCCc1scc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21.O=C(O)C(F)(F)F
InChIKey: PDJSZKCATGGPJP-CQZNTPMBSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3cc(Cl)sc3CN[C@H]1CC2
InChIKey: LBAJYRVVNVZIJA-ZUZCIYMTSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 307.8, ALogP 3.36, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ABMVPHQMDUVUSM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(C)CCn1ccc2ccccc21
InChIKey: PSHKCPACSIZILK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 188.27, ALogP 2.2, HBA 2, HBD 0, PSA 8.17, QED 0.72
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(F)cc21
InChIKey: MYZDBEVPJGKIQS-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested for binding affinity towards rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 210.23, ALogP 2.27, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: KQGGYEZSINLKFH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64