lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: VCMSNKIQHBVCSW-BHGRFLGOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: PNGVJHODDQMQKT-GVKLFNHCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at CRF1 receptor in rat brain homogenates assessed as inhibition of CRF-stimulted cAMP production
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 3826.42
Compound (SMILES): O=C(O)CCC(=O)C(=O)O
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 by nondenaturing ESI-MS
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 146.1, ALogP -0.5, HBA 3, HBD 2, PSA 91.67, QED 0.52
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIKey: TUOIPGVSFPQWOA-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 435.52, ALogP 3.68, HBA 6, HBD 4, PSA 117.7, QED 0.36
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIKey: LCAAUXMMXJQKOH-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 433.55, ALogP 4.09, HBA 5, HBD 4, PSA 108.47, QED 0.36
Compound (SMILES): Nc1ccncc1[C@@H](O)CNCCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1
InChIKey: BNYJUFJWBMUKOE-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 475.59, ALogP 4.61, HBA 6, HBD 4, PSA 117.7, QED 0.32
Compound (SMILES): CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: ICEOZRUPAFOPHY-ROPHLPQBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 495.65, ALogP 3.73, HBA 6, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: UURQIYHVTCAMOZ-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.66, ALogP 4.11, HBA 5, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1NC1CCCCC1.Cl.Cl.Cl
InChIKey: YZKKOFUGVBFEQP-FPCIESGBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.7, ALogP 4.05, HBA 7, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): O=C(CCc1[nH]nc2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: ITJKTHPPSWVYSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using montelukast substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 377.4, ALogP 3.15, HBA 4, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: ALCWDDPQWXTHJP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.28, ALogP 1.13, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: FNRCWALNVIZCTJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human recombinant adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.3, ALogP 1.52, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HZJDBCYRQSJNLZ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: RULRLUFVKXIRNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 344.44, ALogP 2.07, HBA 4, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): Cn1nc(CCC(=O)Nc2ccccc2C(=O)O)c2c1-c1ccc(O)cc1CC2
InChIKey: NZGZNXDKXJRISB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 391.43, ALogP 3.16, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(CCc1[nH]nc2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: FFGZNYHUJUEVKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using montelukast substrate
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 375.38, ALogP 3.69, HBA 4, HBD 4, PSA 115.31, QED 0.42
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: NOLQWSSNTZARDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using montelukast substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 378.38, ALogP 3.42, HBA 5, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): O=C(CCc1noc2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: AFWUGCDAGKBALB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 376.37, ALogP 3.96, HBA 5, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): O=C(CCc1cnn2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: PCUNTWOSLIUDRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using montelukast substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.4, ALogP 2.95, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of aurora C kinase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
InChIKey: KHDLZWDZNAKTKK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.47, ALogP 4.51, HBA 6, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCCC3)n2)cc1
InChIKey: FUIHJVJXGTVUJU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.57, ALogP 4.74, HBA 7, HBD 3, PSA 98.83, QED 0.46
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CNC4=O
InChIKey: FTCVLHZRRJVLPD-HZPDHXFCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Activation of human dopamine D3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 286.38, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(N)=O)ccc3CC[C@H]21
InChIKey: XKTRZPQOQOCNJU-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine D2 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.36, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): NCCC(=O)Nc1cccc2c1cnn2S(=O)(=O)c1cccc2ccccc12
InChIKey: FGFHKVYAKOQWLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1a receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 394.46, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: UISYHKUAFRQWRK-UHFFFAOYSA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells in presence of ATPgammaS by SPR analysis
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 287.34, ALogP 2.6, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CC(N)=O)cc23)cc1
InChIKey: VJODYKRXQHPRCX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 0.49, HBA 5, HBD 4, PSA 143.96, QED 0.48
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NCCN)cc3)ccnc2[nH]1
InChIKey: SXUNZFYJEHXSOJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 330.41, ALogP 1.78, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): Cc1nc2c(c(=O)[nH]1)CSCC2
InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to human PARP1
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 182.25, ALogP 0.87, HBA 3, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: KLPFPTSVYVEKOL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of craf
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 617.77, ALogP 6.06, HBA 7, HBD 3, PSA 121.89, QED 0.22
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): O=C(CCc1nnn2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: JJZOZPDFWAEIFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.37, ALogP 2.86, HBA 6, HBD 3, PSA 116.82, QED 0.49
Compound (SMILES): O=C(CCc1cn2c(n1)sc1ccccc12)Nc1ccccc1C(=O)O
InChIKey: FRKCVFRGEZCWGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 365.41, ALogP 3.82, HBA 5, HBD 2, PSA 83.7, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1
InChIKey: ANTUVUVMQSIJBS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.55, ALogP 3.59, HBA 8, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1
InChIKey: BRVRJAZHVITNIF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 438.56, ALogP 3.16, HBA 8, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: LCQYMDMUCJFFKN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 452.59, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CC)CC3)n2)cc1
InChIKey: SUIPNNKRHBDYHW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 466.62, ALogP 3.89, HBA 8, HBD 3, PSA 102.07, QED 0.43
Compound (SMILES): CSc1nc(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)(C)C)c2n1
InChIKey: IATLAFGCICJHDU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 397.4, ALogP 2.24, HBA 8, HBD 3, PSA 140.29, QED 0.34
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)N(C)CCO)cc3)ccnc2[nH]1
InChIKey: FKJNWJPAAVSRNX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.42, ALogP 2.15, HBA 4, HBD 2, PSA 86.29, QED 0.74
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey: USZAGAREISWJDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.05
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-GFCCVEGCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: UVZITGSILYMIFF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 232.29, ALogP 1.49, HBA 4, HBD 2, PSA 83.14, QED 0.84
Compound (SMILES): O=C(CCc1noc2c1Cc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: FJMNOEYZTHLZFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using montelukast substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.36, ALogP 3.22, HBA 5, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): Cn1c(=O)c2cc(O)ccc2c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc21
InChIKey: OEIQJASFNKOLHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 416.43, ALogP 3.67, HBA 5, HBD 3, PSA 108.63, QED 0.43
Compound (SMILES): O=C(CCc1ccc2c(ccc3[nH]ncc32)c1)Nc1ccccc1C(=O)O
InChIKey: HXOZLHWVDHLHIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 < 140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 359.39, ALogP 3.99, HBA 3, HBD 3, PSA 95.08, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C4CC4)CC3)n2)cc1
InChIKey: AYNBVKYDBZJRNM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 478.63, ALogP 4.04, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1
InChIKey: XAQZJRAEQPCWMI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.67, ALogP 4.67, HBA 8, HBD 3, PSA 102.07, QED 0.41
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: KVDHEMNUTADYJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1a receptor
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCCNC1
InChIKey: NDTCTCKVFXXKQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1a receptor
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OCc2ccccc2)c1
InChIKey: WFQYBHCSVMMJEF-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 25902.3 nM (pChEMBL 4.590000152587891)
Descriptors: MW 390.46, ALogP 4.13, HBA 4, HBD 1, PSA 82.28, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCc2ccccc2)cc1
InChIKey: KKMQKOWAGAPQDL-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 390.46, ALogP 4.13, HBA 4, HBD 1, PSA 82.28, QED 0.56
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)NC1=C(C(=O)O)CCCC1
InChIKey: CEEDKNHIBNHBQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using montelukast substrate
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 382.42, ALogP 3.11, HBA 5, HBD 3, PSA 112.66, QED 0.73
Compound (SMILES): O=C(CCc1noc2c1ccc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: SLYOQCRZPLOCRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.4, ALogP 3.65, HBA 5, HBD 3, PSA 112.66, QED 0.62
Compound (SMILES): O=C(CCc1noc2c1ccc1c(F)c(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: JCDKFNXXFDJBPG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.39, ALogP 3.79, HBA 5, HBD 3, PSA 112.66, QED 0.6
Compound (SMILES): O=C(CCc1noc2c1ccc1c(Cl)c(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: UNAGMXHROTZMHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.85, ALogP 4.3, HBA 5, HBD 3, PSA 112.66, QED 0.57
Compound (SMILES): O=C(CCc1cnn2c1ccc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: IVXFIEKMACDGAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 379.42, ALogP 3.15, HBA 5, HBD 3, PSA 103.93, QED 0.63
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)COC4=O
InChIKey: PEJRVVYNELAPOR-HZPDHXFCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Activation of human dopamine D3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 287.36, ALogP 2.46, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCNC4=O
InChIKey: TUSYNOYQWBWIFT-IAGOWNOFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Activation of human dopamine D3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 300.4, ALogP 2.07, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCC(F)(F)CC1)c1ccccc1S2
InChIKey: GHLZMFQTCPAANB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]SR141716 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 498, ALogP 6.54, HBA 4, HBD 1, PSA 44.7, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: WSLJHPIECPXNSM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: DDEHKSKCGIBOPH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.49, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: UTYBUUVNQWMPHL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: RQDDUSFPICWDPV-KLMMPHRKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20s immunoproteasome beta-5i subunit (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.53, ALogP -0.25, HBA 9, HBD 3, PSA 161.39, QED 0.3
Compound (SMILES): CCN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: QOWZWLUZYDFLKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.28, ALogP 4.86, HBA 3, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): CC(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: UBGVLKZTVPOVTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 400.31, ALogP 5.25, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): CC(C)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: WRYHYMZLAAULED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 414.34, ALogP 5.5, HBA 3, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CC(C)(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: VFIZIOKGQULDPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.34, ALogP 5.64, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: LIBNBUULGCFJNR-MSOLQXFVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: LIBNBUULGCFJNR-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@H]1O
InChIKey: LZHCSJBKBARIFQ-MTVZMXCXSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NILUWUTCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): O=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: GGGKZUYCIJIKSM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.45, ALogP 3.22, HBA 6, HBD 3, PSA 103.93, QED 0.63
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)NC1=C(C(=O)O)CCC1
InChIKey: JIRAUVHYTNPNIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using montelukast substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 368.39, ALogP 2.72, HBA 5, HBD 3, PSA 112.66, QED 0.75
Compound (SMILES): O=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCC1
InChIKey: KAIWEOYYMCCHAR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.42, ALogP 2.83, HBA 6, HBD 3, PSA 103.93, QED 0.64
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2
InChIKey: YYGCEPFDGICETR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]SR141716 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.97, ALogP 6.5, HBA 3, HBD 1, PSA 41.46, QED 0.37
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): COC(C)(C)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: ZYVLQPWWJVOLAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.36, ALogP 5.27, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CCN1CC(F)(F)F
InChIKey: HMPRRLJUDRDHCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 440.25, ALogP 5.41, HBA 3, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): CC(F)(F)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: ZMHYLSJQTABXPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.29, ALogP 5.5, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]1O
InChIKey: LIBNBUULGCFJNR-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H]1O
InChIKey: LIBNBUULGCFJNR-ROUUACIJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.27, ALogP 1.15, HBA 4, HBD 0, PSA 80.52, QED 0.59
Compound (SMILES): Fc1cc(F)c(F)c(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: HJLIOQAZIYHNGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.25, ALogP 1.89, HBA 4, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)c(Cl)c1)c1ccccc1S2
InChIKey: OHOQFGDSEWQDAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]SR141716 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 438.96, ALogP 6.64, HBA 3, HBD 1, PSA 41.46, QED 0.35
Compound (SMILES): CCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NJKDMEJQXHMOJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 465.57, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(OCC(C)C)C(=O)O)c2sccc12
InChIKey: KQXDPYDFFKAXBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 479.6, ALogP 6.15, HBA 6, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CCCCCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: WPDWUPQOYHNKGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.65, ALogP 7.08, HBA 6, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): COc1ccccc1-c1nc(CCOc2ccc(CC(OC)C(=O)O)c3sccc23)c(C)o1
InChIKey: FTOIHKCLBGVEEC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.54, ALogP 5.14, HBA 7, HBD 1, PSA 91.02, QED 0.35
Compound (SMILES): CC(C)N1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: ICKXKXNHQRHUMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 416.31, ALogP 5.09, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2OCCN1CC(F)(F)F
InChIKey: KKPYTUCEBYOWNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.25, ALogP 5.24, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 452.29, ALogP 5.34, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: LRZXYARISQFUKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of CP-55940-induced response after 10 mins by GTPgamma[35S] binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.32, ALogP 5.73, HBA 4, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 340.43, ALogP 3.33, HBA 7, HBD 1, PSA 77.23, QED 0.77
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: HPYPAVJBAFUABQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 431.49, ALogP 5.07, HBA 5, HBD 1, PSA 81.79, QED 0.4
Compound (SMILES): CCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: DVIBSRAWYQNSOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 459.54, ALogP 5.85, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3C)oc2C)c2ccccc12)C(=O)O
InChIKey: MFISYCAZXGRLHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 445.52, ALogP 5.38, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: MUVPBAIVOHJDOC-VBKFSLOCSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 278.31, ALogP 3.65, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1Cl
InChIKey: KEZXIYKJTYTGOO-RAXLEYEMSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F
InChIKey: LDZRXBOVXHDXDV-RAXLEYEMSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.75, ALogP 5.32, HBA 3, HBD 2, PSA 73.12, QED 0.43
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1
InChIKey: YUDQXOMZBLEWBH-KAMYIIQDSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 342.78, ALogP 4.31, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccc(O)cc21
InChIKey: JMSUEPQZGKBECJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CCS(=O)(=O)N1CCC(COc2cc3cnccc3cc2-c2ccccc2)CC1
InChIKey: FACNLZWWUQUMDA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.54, ALogP 4.34, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of recombinant cathepsin G (unknown origin) using Suc-Ala-Ala-Pro-Phe-AMC as substrate by spectrofluorometer analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: BLSUWVUDRWYROL-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.51, ALogP 6.15, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3cc(C)cc(C)c3)oc2C)c2ccsc12)C(=O)O
InChIKey: CSLKMCGKJYRBFB-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.57, ALogP 5.75, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(C)C)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: RZOXULQOOIZTDM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.6, ALogP 6.25, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1Cl
InChIKey: YIJLJNBLLLRYCB-XFXZXTDPSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 381.65, ALogP 5.61, HBA 3, HBD 2, PSA 73.12, QED 0.41
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl
InChIKey: HOIOTDLQQYPHST-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 381.65, ALogP 5.61, HBA 3, HBD 2, PSA 73.12, QED 0.41
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1Cl
InChIKey: OOHJXQQZKLNWCR-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: SPUOKJFWPHIIQH-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate dehydrogenase
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 380.75, ALogP 5.32, HBA 3, HBD 2, PSA 73.12, QED 0.43
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1
InChIKey: DDSLONVJHZPSBB-UVTDQMKNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)c(Cl)c1
InChIKey: DRAISHVKEAFJDP-GDNBJRDFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47