lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1)c1ccccc1
InChIKey: NDKAPQLAIXYNGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 495.55, ALogP 5.58, HBA 3, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): COc1ccc(/N=c2/[nH]c(N)c(C(=O)c3ccc(OC)cc3)s2)cc1
InChIKey: XQKUGFIWKSKCDL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.42, ALogP 3.14, HBA 6, HBD 2, PSA 89.7, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(F)F)cc1Cl
InChIKey: QFVTWMNHGWAXOC-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 502.86, ALogP 5, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cc[n+]([O-])c1-c1ccc(Cl)cc1
InChIKey: GXTJOHAISBVKCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.77, ALogP 3.45, HBA 3, HBD 1, PSA 70.03, QED 0.46
Compound (SMILES): CCCCCCN(CCCCCC)c1cc(C(=O)O)n[nH]1
InChIKey: KREBUSYHTIBYKI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.07, HBA 3, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): O=c1[nH]c2cc(-c3cccc(Cl)c3)nn2c2ccccc12
InChIKey: FODDBGBISGHKEG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.73, ALogP 3.5, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): O=c1[nH]c2cc(-c3cccc(Br)c3)nn2c2ccccc12
InChIKey: AZWOKBYQQBHWPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.18, ALogP 3.61, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)CC1=O)N2
InChIKey: SAUARPVLHFQDKM-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.86, ALogP 5.62, HBA 3, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CC(C(=O)NCCCN(C)C)c1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: UWYFNSWZGGGISG-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.35, ALogP 4.91, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(Cl)c1)c1ccccc1
InChIKey: VLWNJXCZILHMMW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.99, ALogP 6.24, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1Cl
InChIKey: CZCHJZVFTFTEAX-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.87, ALogP 4.27, HBA 4, HBD 0, PSA 64.41, QED 0.64
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1ccc(Cl)cc1
InChIKey: SBOOAVNVNJTIPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.75, ALogP 3.73, HBA 3, HBD 1, PSA 70.03, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12
InChIKey: SKLOAVPDSDQCQV-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2F)Cc2ccccc2F)[nH]n1
InChIKey: WRYLGVZPOKRCNP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.33, ALogP 3.59, HBA 3, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)nn2c2ccccc12
InChIKey: WACQTCGYDVZLMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.28, ALogP 3.74, HBA 4, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CCC1=O)N2
InChIKey: HILJHBLCECGBDL-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.8, ALogP 4.98, HBA 3, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1O)CC3=O)C=CC(C)(C)O2
InChIKey: DFVFCZXJTRKRPI-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1c(F)cccc1F
InChIKey: AJMKBYBCWYRLEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.28, ALogP 3.36, HBA 3, HBD 1, PSA 70.03, QED 0.34
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BQUXAJWDRCSKFN-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.52, ALogP 2.58, HBA 5, HBD 2, PSA 113.97, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIKey: DOAKAPZVAOXJFN-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.47, ALogP 6.91, HBA 3, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1cccc2c1OCO2
InChIKey: JKUOGJNJJAWLOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 370.31, ALogP 2.81, HBA 5, HBD 1, PSA 88.49, QED 0.44
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2sc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O
InChIKey: JUTPKTDNWMOAGF-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 456.57, ALogP 2.81, HBA 6, HBD 3, PSA 129.64, QED 0.5
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2sc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O
InChIKey: JUTPKTDNWMOAGF-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.57, ALogP 2.81, HBA 6, HBD 3, PSA 129.64, QED 0.5
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2)Cc2ccsc2)[nH]n1
InChIKey: JTKZTOCSVOLUPY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 313.38, ALogP 3.38, HBA 4, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): O=C(O)c1cc(N(Cc2ccsc2)Cc2ccco2)[nH]n1
InChIKey: GARCZYVSFNZCAR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.34, ALogP 2.97, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): CCn1ncc(-c2ccncc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: UFBIOSDYTOETCT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 406.49, ALogP 5.76, HBA 5, HBD 0, PSA 52.83, QED 0.36
Compound (SMILES): c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccncn4)cc3)ccc2c1
InChIKey: JCGPLVNDGNTXEC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.42, ALogP 4.66, HBA 5, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4n3C)cc2)n1
InChIKey: FHQWSFMPRITQCW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 395.47, ALogP 4.61, HBA 6, HBD 0, PSA 57.76, QED 0.44
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIKey: IHQDEVWBUXDZQZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488, ALogP 3.42, HBA 10, HBD 1, PSA 99.11, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4c(Cl)nc5sccn45)c3c2)CC1
InChIKey: JKYGLDWVDXTXJE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 523.04, ALogP 3.69, HBA 10, HBD 0, PSA 102.04, QED 0.4
Compound (SMILES): O=C(NC1Cc2ccccc2C1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: LIGSTQGIBHCWAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.46, ALogP 3.19, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccccc2)c1
InChIKey: MAQOZLMMCLLVCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 380.51, ALogP 4.48, HBA 4, HBD 1, PSA 54.86, QED 0.66
Compound (SMILES): NC(N)=NCCCOc1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: QBIFLSAZDLIDGI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 461.55, ALogP 4.38, HBA 6, HBD 3, PSA 124.85, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccccc1CCn1ccc2ncccc21
InChIKey: CEHGVNIFTRLUOI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 267.29, ALogP 3.19, HBA 4, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): c1cc(Cn2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc32)c2nonc2c1
InChIKey: HCAPOHVIWWCHEQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.46, ALogP 3.41, HBA 8, HBD 1, PSA 86.59, QED 0.5
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccccc2)c1
InChIKey: XZKWHOTXDXTUIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.46, ALogP 3.56, HBA 4, HBD 1, PSA 71.93, QED 0.69
Compound (SMILES): NC(N)=NCCCOc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: VCVJDVAAONWARD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.49, ALogP 4.13, HBA 4, HBD 3, PSA 94.89, QED 0.27
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: HQTPDPUYZDOBGZ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.86, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2=CCCC2)c(=O)[nH]c1=O
InChIKey: NSNPXHYFVBJUNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 340.42, ALogP 3.62, HBA 4, HBD 1, PSA 64.09, QED 0.85
Compound (SMILES): CCC(c1ccc(-c2cccc(O)c2)cc1)n1ccnc1
InChIKey: QPIBEGYAAIVGIH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 278.36, ALogP 4.26, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): CCC(c1ccc(-c2cc(O)cc(O)c2)cc1)n1ccnc1
InChIKey: VBHJJDVRMJRXQC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 294.35, ALogP 3.96, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): NC(N)=NCCCOc1ccc(CNCC(c2ccccc2)c2ccccc2)cc1
InChIKey: FQNCIJATZVKXID-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.54, ALogP 3.65, HBA 3, HBD 3, PSA 85.66, QED 0.26
Compound (SMILES): CCC(c1ccc(-c2cccc(OC)c2)cc1)n1ccnc1
InChIKey: HROWKJWYTMCAQN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 292.38, ALogP 4.56, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): CCC(c1ccc(-c2cc(C)c(O)c(C)c2)cc1)n1ccnc1
InChIKey: DBNZDJDCWSGGOH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 306.41, ALogP 4.87, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): CCC(c1ccc(-c2ccc(O)c(C)c2)cc1)n1ccnc1
InChIKey: VPMJSXBNLXRLAP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 292.38, ALogP 4.56, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: BNGJKAJIYBXVJX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.59, ALogP 6.19, HBA 4, HBD 1, PSA 50.69, QED 0.41
Compound (SMILES): CCc1c(C(=O)c2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: VIRIOIXYBWKNHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 324.38, ALogP 2.3, HBA 4, HBD 1, PSA 71.93, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc(C2=NCCS2)cc1
InChIKey: LQQDVCSMYNMOTN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.39, ALogP 3.47, HBA 4, HBD 1, PSA 50.69, QED 0.94
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(O)CC3
InChIKey: JVKKDZFPMOKGLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.42, ALogP 3.55, HBA 5, HBD 2, PSA 76.26, QED 0.39
Compound (SMILES): CC(C)c1c(C(=O)c2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: VQPKRPQIENNNKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 338.41, ALogP 2.86, HBA 4, HBD 1, PSA 71.93, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)[C@@H](O)CC3
InChIKey: UVJFVMZVICCYGP-DLBZAZTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.44, ALogP 2.91, HBA 6, HBD 3, PSA 96.49, QED 0.33
Compound (SMILES): Cn1cc(C(=O)Cl)cc1/C=C/C(=O)NO
InChIKey: MGIATOVLCOCJOP-NSCUHMNNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 228.63, ALogP 0.92, HBA 4, HBD 2, PSA 71.33, QED 0.35
Compound (SMILES): CCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: LXLRTTHROGSMBS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 238.24, ALogP 2.48, HBA 4, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccccc3Cl)cn2)cn1
InChIKey: KZEQZJOQEVWNGD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 394.82, ALogP 3.88, HBA 8, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC[C@@H](O)[C@@H](O)CC3
InChIKey: VDNWEMSOQYMEDL-UXHICEINSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.49, ALogP 3.66, HBA 5, HBD 3, PSA 79.42, QED 0.35
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OCC(F)F)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: JMZSXCKAZAVSEQ-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 554.98, ALogP 3.39, HBA 7, HBD 2, PSA 92.67, QED 0.42
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C#N)cc1
InChIKey: CHWMTWLXIPQLLX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 246.31, ALogP 3.23, HBA 3, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(/C=C\C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: YJYGESNCQHFTHG-BENRWUELSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 547.68, ALogP 3.39, HBA 9, HBD 1, PSA 91.02, QED 0.45
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OCCO)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: JNDMKRXTALOSCI-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535, ALogP 2.12, HBA 8, HBD 3, PSA 112.9, QED 0.39
Compound (SMILES): O=C(CN1C[C@H](CO)[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: CWIAQXCDQZPENF-KDOFPFPSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 504.97, ALogP 2.35, HBA 7, HBD 3, PSA 103.67, QED 0.46
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1C
InChIKey: YURAZQBJLZJGHT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 293.36, ALogP 3.45, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccc(Cl)cc3Cl)cn2)cn1
InChIKey: ZXTYVJMQUUGAGW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.27, ALogP 4.54, HBA 8, HBD 0, PSA 87.84, QED 0.46
Compound (SMILES): COC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1CC(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: HGCJGAPVUFDYJO-WBVHZDCISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 519, ALogP 3.15, HBA 7, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1cccc(-c2csnn2)c1
InChIKey: HPGSTTNWHSSYDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 389.57, ALogP 6.21, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)OC1CCCCC1
InChIKey: SSVRRVRYQFRADL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated anandamide hydrolysis in rat brain membrane
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 295.38, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CNCc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: SIBDAZDNSVDATL-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 papain-like protease
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 332.45, ALogP 4.36, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1nnc2sc(Cc3sc(N)nc3O)nn12
InChIKey: ZQCTWYIBQJNZCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.33, ALogP 0.83, HBA 9, HBD 2, PSA 102.22, QED 0.71
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3ncccc32)c1
InChIKey: AUCWWKXJZLSWGC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 288.33, ALogP 2.28, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2cc(Cl)ccc2o1)CN1CCCCC1
InChIKey: GWXAFJPZWJHIJE-HKWRFOASSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 372.25, ALogP 3.25, HBA 6, HBD 1, PSA 71.09, QED 0.62
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CC2)c(=O)[nH]c1=O
InChIKey: YHOYZBOLGRMWLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 314.39, ALogP 2.92, HBA 4, HBD 1, PSA 64.09, QED 0.92
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1
InChIKey: UCOAKFIVSAVHLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 340.42, ALogP 2.92, HBA 4, HBD 1, PSA 71.93, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4ccccc4[N+](=O)[O-])c3c2)CC1
InChIKey: VIMRQMREQPFTPW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.54, ALogP 3.24, HBA 9, HBD 0, PSA 127.88, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCC2)c1
InChIKey: JCHFWQZDJSROOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.51, ALogP 4.23, HBA 4, HBD 1, PSA 54.86, QED 0.81
Compound (SMILES): c1ccc(Cc2nnc3sc(SSc4nn5c(Cc6ccccc6)nnc5s4)nn23)cc1
InChIKey: DXYJEPWQHDFWKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.66, ALogP 4.67, HBA 12, HBD 0, PSA 86.16, QED 0.3
Compound (SMILES): O=S(=O)(c1cccc2nonc12)n1ccc2ncccc21
InChIKey: JUBPPAOPMAHYNT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.3, ALogP 1.81, HBA 7, HBD 0, PSA 90.88, QED 0.56
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: VJCACPMAAVZCPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: RUMNCJSUPKAMTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): CCCCCn1nnc2ccccc21
InChIKey: LQLGITWCPFIIHP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 63470 nM (pChEMBL 4.199999809265137)
Descriptors: MW 189.26, ALogP 2.62, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CCSc1nn2c(Cc3ccccc3)nnc2s1
InChIKey: RTRPLGDFQSRVPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 276.39, ALogP 2.89, HBA 6, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCSc1nn2c(COc3ccc(Cl)cc3)nnc2s1
InChIKey: POTXVFDXGOEAHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.83, ALogP 3.53, HBA 7, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): COc1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C(F)(F)F)cc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZJHROHSTVJKUKT-YZKFEUJJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.63, ALogP 6.98, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CNCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIKey: HTBMQONCNMWJNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.5, ALogP 0.68, HBA 10, HBD 1, PSA 126.46, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: HGNJZHKQNIASIY-AWKBIXBLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1129.34
Compound (SMILES): O=C(NC1CCc2ccccc2CC1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: HRXSTBZYYQOBSY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 417.51, ALogP 3.97, HBA 5, HBD 1, PSA 84.15, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCC2)c1
InChIKey: SKYCPIQXNBOUFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 368.48, ALogP 3.7, HBA 4, HBD 1, PSA 71.93, QED 0.82
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: AXUWIQCNRVQDRS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 423.44, ALogP 4.45, HBA 4, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cn[nH]c1
InChIKey: AMRZCSVAERLSTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.45, ALogP 1.49, HBA 7, HBD 3, PSA 116.14, QED 0.57
Compound (SMILES): CCN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: OKTFSLVUAFWGHE-VEIFNGETSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 373.45, ALogP 4.61, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCCn2ccnc2)c2ccccc12
InChIKey: INUBHWSBTITUPW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.5, ALogP 3.69, HBA 7, HBD 1, PSA 86.74, QED 0.3
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NC(C)C)n2)nc1C
InChIKey: LPAZDUDYLKSVAV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.49, ALogP 3.38, HBA 6, HBD 1, PSA 63.42, QED 0.82
Compound (SMILES): O=C(O)CCN1CCC2c3ccccc3N(Cc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)C2C1
InChIKey: GMXZORXKOQRUQT-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.06, ALogP 6.71, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
InChIKey: HVTCAZLTNKUBSQ-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 461.56, ALogP 1.91, HBA 5, HBD 2, PSA 109.57, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1ccccc1F
InChIKey: LEWXABZAAARZNR-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.56, ALogP 1.91, HBA 5, HBD 2, PSA 109.57, QED 0.62
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cnco1
InChIKey: NDYNDZNHTYFBJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.44, ALogP 1.76, HBA 8, HBD 2, PSA 113.49, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Cc2ccc(O)cc2)c(O)c1O
InChIKey: KQWFSABOMCCDLS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity after 150 mins by spectrophotometry
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 274.27, ALogP 2.24, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1ccccc1
InChIKey: HRZRYVPXWIYFIB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 532.61, ALogP 6.55, HBA 3, HBD 2, PSA 49.3, QED 0.28
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: SNPHXJKXCFHQNW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.44, ALogP 3.11, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)cc2)c1C
InChIKey: UEEYGKPNWTWNBV-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 572.67, ALogP 5.34, HBA 9, HBD 2, PSA 139.97, QED 0.22
Compound (SMILES): O=C(NCc1ccc(Cl)cc1O)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: HNKPRPIHOBAVIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 491.94, ALogP 5.38, HBA 4, HBD 2, PSA 57.5, QED 0.49
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(F)cc4n3)c2)C1
InChIKey: ICDUMXIWSZAPQF-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 505.59, ALogP 6.38, HBA 4, HBD 1, PSA 58.36, QED 0.28
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(Cl)cc4n3)c2)C1
InChIKey: QBVPBGNONCPCBN-CSKARUKUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 540.04, ALogP 7.03, HBA 4, HBD 1, PSA 58.36, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIKey: BGWPDCGJAOOMJL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 373.43, ALogP 3.57, HBA 4, HBD 2, PSA 62.83, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)[nH]c3nc(N(C)C)ncc23)CC1
InChIKey: ADAZZWTYEBRRHE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 60.52, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)nc(C)n23)CC1
InChIKey: LYHPSWFRVIYURV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 365.48, ALogP 2.99, HBA 6, HBD 0, PSA 45.9, QED 0.71
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(F)c(C(=O)NC(c3ccccc3)c3ccccc3)c2)C1
InChIKey: MWVZWGYLMXZUDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 480.61, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(C3CCCC3)C(=O)N12
InChIKey: NNGMKDJOKUWNGN-NMMPVGNLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 251.35, ALogP 1.07, HBA 4, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): O=C(C1CCCCN1C(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1
InChIKey: LWYNHLQFGJBUEK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 530.64, ALogP 5.1, HBA 4, HBD 0, PSA 48.79, QED 0.52
Compound (SMILES): Cc1cc(C)cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: XGRUEGXUKKXMFE-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2c1CCCC2
InChIKey: XYRYUJFFRVXTSV-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.89, ALogP 3.2, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): Nc1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: PVSVRIIRRQSFIR-BZNQNGANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 341.32, ALogP -2.49, HBA 8, HBD 7, PSA 174.37, QED 0.3
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(CC3CCCCC3)C(=O)N12
InChIKey: AQIFAGVUAFCSAR-LQDWTQKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 279.41, ALogP 1.85, HBA 4, HBD 1, PSA 70.12, QED 0.84
Compound (SMILES): N#C[C@@H]1CS[C@H]2C[C@@H](NC3CCCC3)C(=O)N12
InChIKey: BDNGWFAASLDLGZ-MXWKQRLJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 251.35, ALogP 1.08, HBA 4, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccc(F)cc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1
InChIKey: GDMSHJVAGDQAPT-QPJJXVBHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 541.57, ALogP 6.66, HBA 4, HBD 1, PSA 58.36, QED 0.25
Compound (SMILES): Cc1nn(C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MYBHYCWWPQBNSP-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.82, ALogP 1.36, HBA 5, HBD 2, PSA 99.81, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(C(C)=O)CC3)n(-c3cccc(C)c3)n2)c(OC)c1
InChIKey: NSCJVYFNYAOWEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1943 nM (pChEMBL 5.710000038146973)
Descriptors: MW 448.52, ALogP 3.17, HBA 6, HBD 0, PSA 76.9, QED 0.6
Compound (SMILES): CCC(CC)(c1cccc(F)c1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+]
InChIKey: DBVJXZRQGOJZBV-VFAAMVKJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat HMG-CoA reductase using 3.7 MBq DL-[3-14C]HMG-CoA
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 442.57, ALogP 5.66, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)n2cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc32)cc1
InChIKey: DCFKXALHTJRKPL-RDRPBHBLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 526.6, ALogP 2.94, HBA 11, HBD 1, PSA 110, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: NVGSVTQMCHKNQX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.45, ALogP 2.97, HBA 4, HBD 1, PSA 50.8, QED 0.74