lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: IQWAFKODDRXDEP-FCXHOERTSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.19
Compound (SMILES): COC(=O)[C@@H](N)CCB(O)O
InChIKey: LHKXGHNWQIKZII-BYPYZUCNSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 160.97
Compound (SMILES): CNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: CQTDHZQZXNNVLA-LYKKTTPLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 291.39, ALogP 2.88, HBA 4, HBD 3, PSA 61.72, QED 0.75
Compound (SMILES): NC[C@@H]1OC(C2CCCCCCC2)Cc2c1ccc(O)c2O
InChIKey: NYSMWUFTIPGKQH-DJNXLDHESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 305.42, ALogP 3.4, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): O=Cc1coc2c(ccc3ccccc32)c1=O
InChIKey: LUDVGHLENACNLV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.22, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): O=Cc1coc2ccc3ccccc3c2c1=O
InChIKey: PSQJJMWXNFHILK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 224.22, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)S[C@H](Cc1ccccc1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: PLAHCTCPRXHVKW-IZLXSDGUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.63, ALogP 6.09, HBA 5, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)S[C@H](c1ccncc1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: FSRJCUXUSRNUQO-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 8202 nM (pChEMBL 5.090000152587891)
Descriptors: MW 448.59, ALogP 5.62, HBA 6, HBD 1, PSA 54.82, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc([N+](=O)[O-])c2)c1
InChIKey: AZLKINFIDKGNCS-QVIHXGFCSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 512.96, ALogP 4.5, HBA 10, HBD 2, PSA 175.22, QED 0.17
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
InChIKey: JMKTYMDJZXREEU-VHSXEESVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 211.27, ALogP 2.44, HBA 3, HBD 1, PSA 62.17, QED 0.72
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIKey: BUPHBAAVPSQWDR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 257.38, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccccc2COc2cccc(/C(O)=C/C(=O)C(=O)O)c2)c1
InChIKey: QZYXVVTWBQELSX-GACBQCINSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 518.47, ALogP 3.95, HBA 8, HBD 4, PSA 167.66, QED 0.16
Compound (SMILES): NC[C@@H]1OC(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-UAKDSABFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(C)(C)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: URMGTHDKGGUKBM-CPCREDONSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against Porcine renin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 672.87, ALogP 3.76, HBA 6, HBD 5, PSA 166.49, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCP(=O)(O)O
InChIKey: BMRQSKYAPLJFKP-IUCAKERBSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibition constant was evaluated against enzyme Glutathionylspermidine Synthetase wild-type enzyme
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 353.31, ALogP -1.04, HBA 5, HBD 6, PSA 179.05, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)NO
InChIKey: IBMOFQFKHAZDSV-IUCAKERBSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory constant against amidase free Glutathionylspermidine Synthetase mutant (C79A)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.36, ALogP -1.67, HBA 6, HBD 6, PSA 170.85, QED 0.2
Compound (SMILES): C=Cc1ccc(C2CC3CCC(C2C(=O)CC)N3C)cc1
InChIKey: OQSZNPQDWOYGRG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 283.42, ALogP 3.88, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C3CCCCC3)cc1)N2
InChIKey: GNESLQYXMBLEBJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 325.5, ALogP 4.94, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: QTOZDYOMXRENJH-QVIHXGFCSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 512.96, ALogP 4.5, HBA 10, HBD 2, PSA 175.22, QED 0.17
Compound (SMILES): CCC(=O)C1C(c2ccc(C(CC)CC)cc2)CC2CCC1N2C
InChIKey: QRTMYRXFCOZLFS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 327.51, ALogP 5.14, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): NC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: BOKASTZDGGZFET-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)(C)C1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: OOZQGBSETLAPCT-PXYINDEMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 251.33, ALogP 2.08, HBA 4, HBD 3, PSA 75.71, QED 0.67
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C
InChIKey: IKQAPARFDOBBMW-QEUNAIBPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Compound was evaluated for the percent inhibition of Cathepsin D in Bovine
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 723.92, ALogP 5.13, HBA 10, HBD 6, PSA 185.13, QED 0.1
Compound (SMILES): NC[C@@H]1OC(c2ccc(I)cc2)Cc2c1ccc(O)c2O
InChIKey: IFTXVACPDRUAPN-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.21, ALogP 3.02, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): CCC(=O)C1C(c2ccc(C3CCCCC3)cc2)CC2CCC1N2C
InChIKey: AOGDHAKOMBZIIJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 339.52, ALogP 5.28, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(OC)cc2)c1
InChIKey: AEGAAJWWFHYDIH-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.99, ALogP 4.6, HBA 9, HBD 2, PSA 141.31, QED 0.23
Compound (SMILES): NC1=Nc2c(Cl)cc(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: AMDNXZDCGJLPCP-JGVFFNPUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 255.15, ALogP 3.88, HBA 2, HBD 1, PSA 38.38, QED 0.75
Compound (SMILES): NC1=Nc2ccc([N+](=O)[O-])cc2[C@H]2CCC[C@@H]12
InChIKey: RSDLYSUMVPYAKO-DTWKUNHWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 231.25, ALogP 2.48, HBA 4, HBD 1, PSA 81.52, QED 0.6
Compound (SMILES): O=C(O)[C@H](S)Cc1ccc2oc3ccccc3c2c1
InChIKey: DGAQYMLDVCDTHC-CQSZACIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 272.32, ALogP 3.51, HBA 3, HBD 2, PSA 50.44, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccsc1)c1ccccn1
InChIKey: OBDXONRGTPWTRO-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 215.28, ALogP 3.04, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)OCc1ccccn1
InChIKey: SAIHLPVEVOOIMK-QSJDGAHRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 808.89, ALogP 6.08, HBA 10, HBD 6, PSA 201.1, QED 0.06
Compound (SMILES): NC[C@@H]1OC(Cc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: XVBBSQGJSIEXFQ-INSVYWFGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 285.34, ALogP 2.28, HBA 4, HBD 3, PSA 75.71, QED 0.76
Compound (SMILES): CCCCc1nn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KYTVRGJDSRRIEG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.53, ALogP 4.27, HBA 7, HBD 1, PSA 94.28, QED 0.38
Compound (SMILES): NC1=Nc2ccc(C(F)(F)F)cc2[C@H]2CCC[C@@H]12
InChIKey: AINOZXUWKRFZDV-DTWKUNHWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 254.25, ALogP 3.59, HBA 2, HBD 1, PSA 38.38, QED 0.75
Compound (SMILES): NC1=Nc2ccc(Br)cc2[C@H]2CCC[C@@H]12
InChIKey: ZCYPXEQNGKQAPA-DTWKUNHWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.15, ALogP 3.34, HBA 2, HBD 1, PSA 38.38, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: MNJMLCSCGCADPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.54, ALogP 4.51, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): NC[C@@H]1OC(c2ccc(Br)cc2)Cc2c1ccc(O)c2O
InChIKey: LDLAWZLGWDENOK-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 350.21, ALogP 3.17, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCCO)Cc2ccccc2)c1
InChIKey: RIURYJFICKLHHI-ZQHSETAFSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.95, ALogP 4.41, HBA 7, HBD 3, PSA 126.01, QED 0.33
Compound (SMILES): CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DEYPAOCOYLNSFR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity to Angiotensin II receptor, type 1
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 496.53, ALogP 4.18, HBA 9, HBD 1, PSA 137.42, QED 0.24
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KPNZIKSDYZBVMF-ZBBOUCKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMYOZLZPKMGKTP-ZBBOUCKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)NCCCC3)CC1
InChIKey: ONUDLXFZUHMOLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.58, ALogP 5.45, HBA 2, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccoc1)c1cccnc1
InChIKey: DYOQGKXTOLQYGE-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): NC1=Nc2c(cc(Cl)c(F)c2F)[C@H]2CCC[C@@H]12
InChIKey: KIVCYMMBRBXVPG-NTSWFWBYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 256.68, ALogP 3.5, HBA 2, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(C(c2cccc(/C(O)=C/C(=O)C(=O)O)c2)c2ccccc2F)c1
InChIKey: YFPIHZSEVHPBGW-JZTLMNBPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.44, ALogP 4.11, HBA 6, HBD 4, PSA 149.2, QED 0.15
Compound (SMILES): CCCCCCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: HMYHFTUKXYGDQG-MHTVFEQDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 279.38, ALogP 3.01, HBA 4, HBD 3, PSA 75.71, QED 0.55
Compound (SMILES): CCCCc1nn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HZRZZXFVGPKWLK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.54, ALogP 4.25, HBA 7, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: VAEFWYXBOVOBHR-STVCLKQXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 693.93, ALogP 2.17, HBA 9, HBD 5, PSA 170.19, QED 0.17
Compound (SMILES): C#CCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: LWUHQVZWIKZZFZ-MYIOLCAUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 233.27, ALogP 1.06, HBA 4, HBD 3, PSA 75.71, QED 0.53
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)C)cc1)CC(=O)NO)C(C)(C)C
InChIKey: PJFWFMNFWQFLRK-WIYYLYMNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.59, ALogP 3.15, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) assessed as inhibition of ATCh hydrolysis by Ellman method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3COC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: HQJKOUHLKGSJOE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 537.66, ALogP 6.19, HBA 7, HBD 1, PSA 90.93, QED 0.23
Compound (SMILES): CCCCc1nn(CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RVAXYBUSVWMATJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.52, ALogP 3.69, HBA 7, HBD 1, PSA 94.28, QED 0.45
Compound (SMILES): Cc1cc(C(=O)CCC2CC[N+](C)(Cc3ccccc3)CC2)nn1-c1ccccc1
InChIKey: OQDJCMHCDIHYKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 402.56, ALogP 5.2, HBA 3, HBD 0, PSA 34.89, QED 0.4
Compound (SMILES): CCCCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: MMVLDBWARAYRHY-NCWAPJAISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 251.33, ALogP 2.23, HBA 4, HBD 3, PSA 75.71, QED 0.72
Compound (SMILES): COc1cc2cc(C(=O)C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: YHQTVIGMVCITEX-AAKIMCHBSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 422.57, ALogP 5.47, HBA 4, HBD 0, PSA 35.53, QED 0.3
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](CC4CCC4)cc3)sc2cc1OC.[Br-]
InChIKey: SLXNQMRBTJWGIA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 396.53, ALogP 4.82, HBA 4, HBD 0, PSA 39.41, QED 0.4
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCNC(=O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: XYAXSGZGLJSILG-RYJWMXFHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 624.64, ALogP 5.02, HBA 6, HBD 4, PSA 132.8, QED 0.07
Compound (SMILES): CCCCc1nn(C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HUUJBXWDCSBHBP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 417.52, ALogP 3.86, HBA 7, HBD 1, PSA 94.28, QED 0.47
Compound (SMILES): CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: STODEQQYGGTXOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 431.54, ALogP 4.08, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NO)c1ccccc1
InChIKey: MIGKPJKHGGNIHG-NJHUKAMJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 629.76, ALogP 4.28, HBA 6, HBD 6, PSA 161.65, QED 0.13
Compound (SMILES): CCCCc1nn(CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KMYAXZQKKMWCBH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.49, ALogP 3.3, HBA 7, HBD 1, PSA 94.28, QED 0.49
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): COc1cc2cc(C(=O)CC(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: UCIMYDLZXBQNQY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.61, ALogP 4.91, HBA 5, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: BXXLOISPRMUOPQ-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.29, ALogP 2.97, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIKey: UEQYRLJGCMWLDP-JYRVWZFOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.26, ALogP 2.23, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: OPQKDEDGEANJNG-PJRHAEEISA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Compound was evaluated for the percent inhibition of Cathepsin D in Bovine
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 686.92, ALogP 2.71, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): COc1cc2cc(C(=O)CC(OC)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: ODXIVIOBAIHBRJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.64, ALogP 5.56, HBA 5, HBD 0, PSA 44.76, QED 0.3
Compound (SMILES): COc1ccc(C[C@H](NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](Cc2csc(N)n2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: QLXHRYKGTCSNKH-STVCLKQXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 738.97, ALogP 1.76, HBA 11, HBD 6, PSA 205.44, QED 0.13
Compound (SMILES): CCCCc1nn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CLIGTAMVAYBTCT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 465.56, ALogP 4.33, HBA 7, HBD 1, PSA 94.28, QED 0.35
Compound (SMILES): C=CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-]
InChIKey: NTAHEHROABXIFN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 368.48, ALogP 4.21, HBA 4, HBD 0, PSA 39.41, QED 0.34
Compound (SMILES): Cl.Cl.O=C(NC1CN2CCC1CC2)[C@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1
InChIKey: FSYBLXQPVTYAGB-CEJSALQGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human bradykinin receptor B2 using [3H]bradykinin as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 529.77, ALogP 5.16, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC12CC3CC(CC(C3)C1)C2
InChIKey: ZHSIKZZTRLZNEK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 505.01, ALogP 6.44, HBA 5, HBD 1, PSA 73.58, QED 0.42
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(OCc3cccc4ccccc34)ccc21
InChIKey: UOTQQUOXKAFPCO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Affinity against ET B receptor
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 466.54, ALogP 6.01, HBA 4, HBD 1, PSA 70.08, QED 0.36
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CCCCc1nn(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PZARVXWVGIUWJQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.46, ALogP 2.82, HBA 7, HBD 1, PSA 94.28, QED 0.52
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: IEWAGORIVPFRDB-APNLASKRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Compound was evaluated for the percent inhibition of Cathepsin D in Bovine
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 654.83, ALogP 0.65, HBA 9, HBD 5, PSA 183.6, QED 0.13
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: BGQTXDXVVKCELD-STVCLKQXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 722.98, ALogP 2.14, HBA 10, HBD 6, PSA 196.21, QED 0.13
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(N3)[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-FTJRRQOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(N3)[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-PZZKWDHKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1
InChIKey: JNFLDVRFLVJEQZ-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards bovine trypsin was evaluated in vitro
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 469.65, ALogP 3.31, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCCc3ccccc3C2=O)CC1
InChIKey: KBEZSZDCVSAXFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.5, ALogP 4.95, HBA 3, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](CC4CC4)cc3)sc2cc1OC.[Br-]
InChIKey: DJFKISCBEZODQK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 382.51, ALogP 4.43, HBA 4, HBD 0, PSA 39.41, QED 0.43
Compound (SMILES): CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-]
InChIKey: OOLOGDLUQALXMK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.47, ALogP 4.04, HBA 4, HBD 0, PSA 39.41, QED 0.47
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-ZBFHGGJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NC1N=NN=N1)c1ccccc1
InChIKey: OYBOBFUZZVDEJO-SETSZIOGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 681.8, ALogP 5.01, HBA 9, HBD 5, PSA 190.86, QED 0.17
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1Cc1cccc(Cl)c1
InChIKey: DOMPWTSDHIQDOH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.33, ALogP 5.92, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): NC[C@@H]1OC(c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CCCCc1nn(CC(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SLLKEOIZGYGZBQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.57, ALogP 4.17, HBA 8, HBD 1, PSA 111.35, QED 0.29
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccccc3C2=O)CC1
InChIKey: CWYWUEUVHLRQJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 379.48, ALogP 4.56, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)n(C)c2cc1OC
InChIKey: USMKQGWAOUAYSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.59, ALogP 5.22, HBA 4, HBD 0, PSA 40.46, QED 0.36
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)cccc12
InChIKey: DVKCHTQFYTXMIO-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards bovine trypsin was evaluated in vitro
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 508.69, ALogP 3.66, HBA 5, HBD 2, PSA 95.74, QED 0.46
Compound (SMILES): Fc1ccc([C@H]2CC3CCC(N3)[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-KNCVXQGMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): CCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VGNQJXPQAWIFKN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.5, ALogP 3.79, HBA 9, HBD 1, PSA 137.42, QED 0.26
Compound (SMILES): C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)OC1O
InChIKey: JOYRNJIWPUZFBJ-XYKHQQLUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: The compound was tested for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 402.58, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@H]2C[C@H](O)C1=CC(=O)OC1O
InChIKey: BCSBHMAHHNSGRQ-JOXOKIMPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: The compound was tested for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.55, ALogP 4.67, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-KVTDHHQDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Ki value against bovine alpha-L-fucosidase
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCc1nn(CCCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CSQXFYGNSGJKRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.62, ALogP 4.92, HBA 7, HBD 1, PSA 94.28, QED 0.28
Compound (SMILES): CCCCc1nn(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KOGDEEKMGBZZPT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.59, ALogP 4.53, HBA 7, HBD 1, PSA 94.28, QED 0.32
Compound (SMILES): O=C(O)COc1ccccc1Cn1nc(-c2ccccc2)c(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O
InChIKey: AHXPDBYIMNNPOY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro binding affinity to endothelin B receptor in rat cerebellum
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 520.93, ALogP 4.73, HBA 7, HBD 2, PSA 120.11, QED 0.32
Compound (SMILES): NC[C@@H]1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-VIFPVBQESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): COc1ccc(CC2Cc3c(ccc(O)c3O)[C@H](CN)O2)cc1
InChIKey: XSPPZAPYKHJYHP-RUINGEJQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 315.37, ALogP 2.29, HBA 5, HBD 3, PSA 84.94, QED 0.75
Compound (SMILES): C[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZEWFPWKROPWRKE-CQOGJGKDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine epididymis alpha-L-fucosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN(CCO)CCO)cs1
InChIKey: XSBBDWMFZSROFA-YDPTYEFTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 811.04, ALogP -0.86, HBA 13, HBD 8, PSA 248.78, QED 0.07
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](C)cc3)sc2cc1OC.[Br-]
InChIKey: OTSZGBIMLSJDQL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.44, ALogP 3.56, HBA 4, HBD 0, PSA 39.41, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-PJNXIOHISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCCCNC(=O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: HQQSIDRCLRKCIW-XMQRHNBDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 666.72, ALogP 6.19, HBA 6, HBD 4, PSA 132.8, QED 0.05
Compound (SMILES): NCC1c2ccccc2Cc2cc(Br)ccc21
InChIKey: LVTUDYZTQRSARZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 288.19, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): NC[C@@H]1OC(C(c2ccccc2)c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: ILWGLMLPVXFDGW-LBAQZLPGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.44, ALogP 3.87, HBA 4, HBD 3, PSA 75.71, QED 0.62
Compound (SMILES): NC[C@@H]1OC(COCc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: JAZQRIDSKRIHDH-RUINGEJQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.37, ALogP 2.26, HBA 5, HBD 3, PSA 84.94, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3ccccc3C2=O)CC1
InChIKey: AVNSTIVMFUJDDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-spiperone 23390 binding to dopamine receptor D2 rat striatal membrane
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1
InChIKey: OWXLOVODAGXFLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.44, ALogP 4.3, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(CCCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: ZIKZHUHXWBOXLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 535.76, ALogP 6.72, HBA 5, HBD 1, PSA 63.24, QED 0.2