lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)s1
InChIKey: DCVQTLICMACMOB-MUFRIFMGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 508.61, ALogP 4.79, HBA 7, HBD 2, PSA 101.27, QED 0.23
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1gamma2 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/ beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1 receptor
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3gamma2 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)s1
InChIKey: DCVQTLICMACMOB-MUFRIFMGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 16810 nM (pChEMBL 4.769999980926514)
Descriptors: MW 508.61, ALogP 4.79, HBA 7, HBD 2, PSA 101.27, QED 0.23
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA-A receptor alpha-1/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3 receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3gamma2 receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1gamma2 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3gamma2 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3gamma2 receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2cccc(-c3ccccc3)c2)c1CO
InChIKey: SBFDLYXSRSOVMF-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.53, ALogP 6.93, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2cccc3ccccc23)c1CO
InChIKey: USUANCDGWNOSIV-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.49, ALogP 6.42, HBA 1, HBD 1, PSA 20.23, QED 0.59
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2ccc3ccccc3c2)c1CO
InChIKey: NCTONOXJZGFRGY-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.49, ALogP 6.42, HBA 1, HBD 1, PSA 20.23, QED 0.59
Compound (SMILES): CC(C)c1cc(C(C)(C)C)cc(-c2cccc(Cl)c2)c1CO
InChIKey: ZXUVPNIMXJHQNA-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.87, ALogP 5.92, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)cc1C
InChIKey: XGJTXYKEBKDNCR-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.48, ALogP 5.88, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: CIQULTXYCPXNMG-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 234.32, ALogP 2.85, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): CC(C)CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: DWHGCYTUJJWHCM-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 262.38, ALogP 3.48, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)C2CC2)sc2c1CCCC2
InChIKey: DAYQQRFQUSNVLD-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 246.34, ALogP 2.85, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): N#Cc1c(NC(=O)C2CCC2)sc2c1CCCC2
InChIKey: FJDMWTBLPMTLGU-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 260.36, ALogP 3.24, HBA 3, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): N#Cc1c(NC(=O)C2CCCC2)sc2c1CCCC2
InChIKey: PFQBACAQJWHDLO-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.39, ALogP 3.63, HBA 3, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCCC2
InChIKey: JFULSLXRHNJOEO-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 310.42, ALogP 4.07, HBA 3, HBD 1, PSA 52.89, QED 0.93
Compound (SMILES): Cc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: DEZCABSQHJYXEM-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 324.45, ALogP 4.38, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): Cc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIKey: VUBLNYCBMPNUGH-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 324.45, ALogP 4.38, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): Cc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIKey: JLIAFBWUJUWJGZ-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 324.45, ALogP 4.38, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIKey: MOABVINOKVQLKZ-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.45, ALogP 4.08, HBA 4, HBD 1, PSA 62.12, QED 0.89
Compound (SMILES): COc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIKey: PZXFGPXLLSGRSI-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.45, ALogP 4.08, HBA 4, HBD 1, PSA 62.12, QED 0.89
Compound (SMILES): N#Cc1c(NC(=O)CCc2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: AOWKQMUGAQZWET-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.87, ALogP 4.72, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): N#Cc1c(NC(=O)Cc2cc3ccccc3s2)sc2c1CCCC2
InChIKey: VAUPLUOIZZIIIL-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.48, ALogP 4.89, HBA 4, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): N#Cc1c(NC(=O)CC2Cc3ccccc3O2)sc2c1CCCC2
InChIKey: SDVNKYKJRQCMIR-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 338.43, ALogP 3.83, HBA 4, HBD 1, PSA 62.12, QED 0.92
Compound (SMILES): N#Cc1c(NC(=O)Cc2cc3ccccc3[nH]2)sc2c1CCCC2
InChIKey: HDMLPWVVYBXYFV-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.43, ALogP 4.16, HBA 3, HBD 2, PSA 68.68, QED 0.75
Compound (SMILES): N#Cc1c(NC(=O)C2CCc3ccccc3C2)sc2c1CCCC2
InChIKey: GWODEMDREUGVCA-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 336.46, ALogP 4.24, HBA 3, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): N#Cc1c(NC(=O)C2Cc3ccccc3C2)sc2c1CCCC2
InChIKey: GCKJZVFOGFDFRO-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 322.43, ALogP 3.85, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)COc2ccccc2)sc2c1CCCC2
InChIKey: QHTHSHPGHBEQIG-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 312.39, ALogP 3.52, HBA 4, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc2c([nH]1)C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2
InChIKey: GMUIIXHFDSJPCW-JWQCQUIFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAchT transfected in rat PC12 cells after 2 hrs by scintillation counting
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.51, ALogP 4.09, HBA 3, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc2c([nH]1)C[C@@H](O)[C@H](N1CCC(c3ccccc3)CC1)C2
InChIKey: LYNOMCFPGCYDLF-JWQCQUIFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAchT transfected in rat PC12 cells after 2 hrs by scintillation counting
Measurement: Ki = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 418.51, ALogP 4.09, HBA 3, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): O=C(c1ccc([18F])cc1)N1CCOC2C[C@@H](O)[C@H](N3CCC(c4ccccc4)CC3)CC21
InChIKey: PILVQYHTDSKTBX-FGAWNQFISA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding affinity to VAchT transfected in rat PC12 cells
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 438.54, ALogP 3.44, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): O[C@@H]1CCN(Cc2ccc([18F])cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: HPZHSYBCGLDRCT-YRPGOWEVSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding affinity to VAchT
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 368.5, ALogP 3.64, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): CCN(C(=O)C[18F])c1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2
InChIKey: PUVWOAUSAZFXJD-PWSGCDAXSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding affinity to VAchT
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 410.53, ALogP 3.72, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(S(C)(=O)=O)nc2n1
InChIKey: KRHJAILYCSVFKU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 371.34, ALogP 2.6, HBA 7, HBD 1, PSA 89.25, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(S(C)(=O)=O)nc2n1
InChIKey: QCIGPOGXRDENML-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.4, ALogP 4.24, HBA 7, HBD 1, PSA 89.25, QED 0.62
Compound (SMILES): COc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: YRLOKJUHNQLESD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.73, ALogP 2.84, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: MJUYOITZHSCITR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 289.73, ALogP 2.84, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCOc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: HDNFEZSIQRFFIC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.75, ALogP 3.23, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCOc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: NQZBRDYJJKNNBC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.75, ALogP 3.23, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCOc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: SNTNVQYCKZKZOP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.31, ALogP 3.59, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CCOc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: FEEUAXZFJAJZMA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.36, ALogP 5.23, HBA 6, HBD 1, PSA 64.34, QED 0.6
Compound (SMILES): COCCOc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: WVHIZMRUGFFJQY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.78, ALogP 2.85, HBA 7, HBD 1, PSA 73.57, QED 0.7
Compound (SMILES): COCCOc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: LRGOXWZEGHBRGA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 333.78, ALogP 2.85, HBA 7, HBD 1, PSA 73.57, QED 0.7
Compound (SMILES): CNCCOc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: AOCVFQKZQCSCBM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.8, ALogP 2.43, HBA 7, HBD 2, PSA 76.37, QED 0.68
Compound (SMILES): CNCCOc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: HPLAPVWBJNDYOI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.8, ALogP 2.43, HBA 7, HBD 2, PSA 76.37, QED 0.68
Compound (SMILES): CNCCOc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: SQRFYIWXYCHRQS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.35, ALogP 2.79, HBA 7, HBD 2, PSA 76.37, QED 0.65
Compound (SMILES): CNCCOc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: FITXUOHRDALSSC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.4, ALogP 4.43, HBA 7, HBD 2, PSA 76.37, QED 0.43
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(OCCN(C)C)nc2n1
InChIKey: WJOZJFLCDMKNOJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 2.77, HBA 7, HBD 1, PSA 67.58, QED 0.74
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(OCCN(C)C)nc2n1
InChIKey: CJGBFWQVILZHHI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 2.77, HBA 7, HBD 1, PSA 67.58, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(OCCN(C)C)nc2n1
InChIKey: LZLBSAIMYJZMMV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.37, ALogP 3.14, HBA 7, HBD 1, PSA 67.58, QED 0.71
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(OCCN(C)C)nc2n1
InChIKey: FFWLKDXSVANUON-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.43, ALogP 4.77, HBA 7, HBD 1, PSA 67.58, QED 0.54
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(OCCN)nc2n1
InChIKey: QUDUHKFNQCSGIX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.77, ALogP 2.17, HBA 7, HBD 2, PSA 90.36, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(OCCN)nc2n1
InChIKey: RMLFVQOPJATTMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.32, ALogP 2.53, HBA 7, HBD 2, PSA 90.36, QED 0.73
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(OCCN)nc2n1
InChIKey: QYGFOYVLTHTPSN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.77, ALogP 2.17, HBA 7, HBD 2, PSA 90.36, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2[nH]c(=O)nc2n1
InChIKey: KCQGFCPOBQJHHL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.7, ALogP 2.12, HBA 5, HBD 2, PSA 75.08, QED 0.75
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2[nH]c(=O)nc2n1
InChIKey: ZRGOBIQYHCSAIL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.7, ALogP 2.12, HBA 5, HBD 2, PSA 75.08, QED 0.75
Compound (SMILES): CNCCc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: OHPOOLJRLATCPR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.8, ALogP 2.59, HBA 6, HBD 2, PSA 67.14, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(CN)nc2n1
InChIKey: NZXLJKLNILDXHB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.74, ALogP 2.29, HBA 6, HBD 2, PSA 81.13, QED 0.77
Compound (SMILES): CNCc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: YAKGNAYRSASROD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.77, ALogP 2.55, HBA 6, HBD 2, PSA 67.14, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(CN(C)C)nc2n1
InChIKey: NULAEKAANOVAEI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.8, ALogP 2.89, HBA 6, HBD 1, PSA 58.35, QED 0.8
Compound (SMILES): CNCCc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: WBWWSKXESPEQMZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.8, ALogP 2.59, HBA 6, HBD 2, PSA 67.14, QED 0.76
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(CN(C)C)nc2n1
InChIKey: LFTCXJMYMJRJEM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.8, ALogP 2.89, HBA 6, HBD 1, PSA 58.35, QED 0.8
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(CN)nc2n1
InChIKey: YUUGGRQYMIIOHM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.74, ALogP 2.29, HBA 6, HBD 2, PSA 81.13, QED 0.77
Compound (SMILES): CNCc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: OFGZXRHJGQOACI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.77, ALogP 2.55, HBA 6, HBD 2, PSA 67.14, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(CCN)nc2n1
InChIKey: DJZKXWXRZXYPFU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.77, ALogP 2.33, HBA 6, HBD 2, PSA 81.13, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(CO)nc2n1
InChIKey: WISAAWKAAYPHGE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.73, ALogP 2.32, HBA 6, HBD 2, PSA 75.34, QED 0.77
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(CO)nc2n1
InChIKey: VPJRMFKYAHNGBW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 289.73, ALogP 2.32, HBA 6, HBD 2, PSA 75.34, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(CCO)nc2n1
InChIKey: LIAQMOCYAMEAAR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 337.31, ALogP 2.73, HBA 6, HBD 2, PSA 75.34, QED 0.77
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIKey: VAJLRIOJDADNAT-HHGNVTQFSA-N
Target: Glypican-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51654
Assay: Binding affinity to GPC3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 596.68, ALogP 6.99, HBA 5, HBD 5, PSA 169.26, QED 0.19
Compound (SMILES): O=C1c2ccc(Cl)cc2-c2nccc3cccc1c23
InChIKey: WCPSATPCTGEOOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.7, ALogP 4.1, HBA 2, HBD 0, PSA 29.96, QED 0.48
Compound (SMILES): CN(C)CCNc1ccc2c(c1)-c1nccc3cccc(c13)C2=O
InChIKey: VIWITDOAELVDJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 317.39, ALogP 3.42, HBA 4, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): CN(C)CCCNc1ccc2c(c1)-c1nccc3cccc(c13)C2=O
InChIKey: TWUSFVAUFFQXIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 331.42, ALogP 3.81, HBA 4, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CCN(CC)CCNc1ccc2c(c1)-c1nccc3cccc(c13)C2=O
InChIKey: LMQYQUSRKVTVDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 345.45, ALogP 4.2, HBA 4, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): CCN(CC)CCCNc1ccc2c(c1)-c1nccc3cccc(c13)C2=O
InChIKey: XNETYORDRXPMRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.47, ALogP 4.59, HBA 4, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): O=C1c2ccc(NCCN3CCOCC3)cc2-c2nccc3cccc1c23
InChIKey: TXVNKMVOZYSYBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.43, ALogP 3.19, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C1c2ccc(NCCCN3CCOCC3)cc2-c2nccc3cccc1c23
InChIKey: INKMUDWQXKENFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.46, ALogP 3.58, HBA 5, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): O=C1c2ccc(NCCO)cc2-c2nccc3cccc1c23
InChIKey: RTMFWOSACWVCPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 290.32, ALogP 2.85, HBA 4, HBD 2, PSA 62.22, QED 0.61
Compound (SMILES): O=C1c2ccc(NCCCO)cc2-c2nccc3cccc1c23
InChIKey: NTMYINMRVGBDLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 304.35, ALogP 3.24, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): O=C1c2ccc(NCCN3CCCC3)cc2-c2nccc3cccc1c23
InChIKey: JRWKFHNYNRFFOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.43, ALogP 3.95, HBA 4, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): O=C1c2ccc(NCCCN3CCCC3)cc2-c2nccc3cccc1c23
InChIKey: AROJOJHHBFSORT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.46, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): O=C1c2ccc(NCCN3CCCCC3)cc2-c2nccc3cccc1c23
InChIKey: WWEVQCRCBCKZQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.46, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.59
Compound (SMILES): O=C1c2ccc(NCCCN3CCCCC3)cc2-c2nccc3cccc1c23
InChIKey: CSINCOBQFMDGAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.48, ALogP 4.73, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): c1cn2c(-c3cn[nH]c3)cnc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: LRTDHGYWAOVTQF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.41, ALogP 2.7, HBA 7, HBD 2, PSA 83.37, QED 0.58
Compound (SMILES): CN(c1ccc(N2CCOCC2)cc1)c1ncc(-c2cn[nH]c2)n2ccnc12
InChIKey: LKDKLEVJIHSSPG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 2.72, HBA 7, HBD 1, PSA 74.58, QED 0.59
Compound (SMILES): c1cn2c(-c3c[nH]nn3)cnc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: JEUKQRZPCHKUAZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 362.4, ALogP 2.09, HBA 8, HBD 2, PSA 96.26, QED 0.57
Compound (SMILES): NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)cc1
InChIKey: LNHQAMAJAAXSDC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 414.47, ALogP 3.08, HBA 7, HBD 2, PSA 97.78, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)cc1
InChIKey: KMCXTLBXZUPRRA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 2.62, HBA 8, HBD 2, PSA 114.85, QED 0.48
Compound (SMILES): NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)cc1F
InChIKey: CHGVCPPFYQOGNK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.46, ALogP 3.21, HBA 7, HBD 2, PSA 97.78, QED 0.5
Compound (SMILES): O=c1cc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)cc[nH]1
InChIKey: YFJPSLNOMOYYLM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.43, ALogP 2.66, HBA 7, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): CCOc1cc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)ccn1
InChIKey: YFJOLEYTIFDUPC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 3.77, HBA 8, HBD 1, PSA 76.81, QED 0.51
Compound (SMILES): CN(C)c1cc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)ccn1
InChIKey: FHVPVBVCPGYZIE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.44, HBA 8, HBD 1, PSA 70.82, QED 0.54
Compound (SMILES): NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)s1
InChIKey: KMKCCXCIFFAGLP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.5, ALogP 3.14, HBA 8, HBD 2, PSA 97.78, QED 0.51