lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC(F)F)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: JWDRHVBIYDALBA-QKFIMVKGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.48, ALogP 3.6, HBA 4, HBD 2, PSA 56.59, QED 0.66
Compound (SMILES): CCOCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: VJEFEWVQZLNZRK-HUWHEGBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.58, ALogP 3.77, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: IXLMSOZZIRFPBI-CJAUKZNDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.7249 nM (pChEMBL 9.140000343322754)
Descriptors: MW 428.53, ALogP 2.86, HBA 5, HBD 3, PSA 76.82, QED 0.59
Compound (SMILES): CCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NBLUVCZCJORLAD-FHFFSXEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.69
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CCF)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: ZKJFTELOPPIOHR-PPEGHBKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 143.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 404.49, ALogP 3.31, HBA 4, HBD 2, PSA 56.59, QED 0.69
Compound (SMILES): C[C@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: MAPAXBAKVFNWLC-RXKXBSHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 399.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.52, ALogP 2.72, HBA 5, HBD 3, PSA 76.82, QED 0.6
Compound (SMILES): CCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NEBBAHYWOKJRAN-PPEGHBKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 106.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 386.5, ALogP 3.36, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): COCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NUMXVDJOTIEBPO-OAMVWWEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 15.96 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.55, ALogP 3.38, HBA 5, HBD 2, PSA 65.82, QED 0.62
Compound (SMILES): Cl.Cl.OCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: WGXAJZHODPFYCS-PPEGHBKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.49, ALogP 2.33, HBA 5, HBD 3, PSA 76.82, QED 0.61
Compound (SMILES): CCOCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: JAVLILLMFNBGTC-OAMVWWEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 202.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 430.55, ALogP 3.38, HBA 5, HBD 2, PSA 65.82, QED 0.62
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(C[C@@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: LNQPYIWSUOJQBD-WILDSTOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 15.29 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.56, ALogP 3.52, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(Cc4ccoc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: RYZRGLUJUBSWJQ-HUWHEGBLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 8.382 nM (pChEMBL 8.079999923706055)
Descriptors: MW 438.53, ALogP 4.13, HBA 5, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): C[C@@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: MAPAXBAKVFNWLC-MVSSEZNBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 258.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 416.52, ALogP 2.72, HBA 5, HBD 3, PSA 76.82, QED 0.6
Compound (SMILES): COc1ccc(O)c(C(C)(C)C)c1.COc1ccc(O)cc1C(C)(C)C
InChIKey: CZBZUDVBLSSABA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.49
Compound (SMILES): Oc1ccc(/N=N/c2nccs2)c(O)c1
InChIKey: SHNIKUXMZFPPCS-VAWYXSNFSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 43280 nM (pChEMBL 4.360000133514404)
Descriptors: MW 221.24, ALogP 2.97, HBA 6, HBD 2, PSA 78.07, QED 0.76
Compound (SMILES): COc1ccc(C2OC3=Nc4cc(C)c(C)cc4NC3=C2O)cc1
InChIKey: MYNYGRCFWOTNKY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.36, ALogP 4.31, HBA 5, HBD 2, PSA 63.08, QED 0.86
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)cc2[nH]1
InChIKey: LLCOPNLHEVOYFS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.36, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)sc1nncn12
InChIKey: HRBVAEOOKCYONQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 189.24, ALogP 2.25, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): Cl/N=C1/C=CC=C/C1=N/Cl
InChIKey: RPGWWMBMIIJENL-OZDSWYPASA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 175.02, ALogP 2.3, HBA 2, HBD 0, PSA 24.72, QED 0.5
Compound (SMILES): Oc1c(/N=N/c2nnn[nH]2)ccc2ccccc12
InChIKey: WTOMASUNAPBPMR-OUKQBFOZSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 22250 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.23, ALogP 2.47, HBA 6, HBD 2, PSA 99.41, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)[nH]c2=O)cc1
InChIKey: NVVKOBSVOCFOEN-CCEZHUSRSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 15680 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.29, ALogP 1.14, HBA 6, HBD 3, PSA 137.97, QED 0.73
Compound (SMILES): COc1ccccc1C1OC2=Nc3cc([N+](=O)[O-])ccc3NC2=C1O
InChIKey: YXHCDRWQVOCBMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.31, ALogP 3.6, HBA 7, HBD 2, PSA 106.22, QED 0.65
Compound (SMILES): N=C1OC(c2ccccc2)C(O)=C1O
InChIKey: GYGWXJUBOCGYDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.19, ALogP 2.06, HBA 4, HBD 3, PSA 73.54, QED 0.64
Compound (SMILES): CC1=C(O)C(=O)C(c2c(C)cc(C)c(Br)c2C)=C(O)C1=O
InChIKey: MOMQVHNCBIQCDX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 351.2, ALogP 3.63, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21
InChIKey: ACCFLVVUVBJNGT-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta in presence of ATP by scintillation proximity assay
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.49, ALogP 3.21, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: GMPZPHGHNDMRKL-RZDIXWSQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.92, ALogP 4.37, HBA 6, HBD 0, PSA 56.07, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1
InChIKey: KURQKNMKCGYWRJ-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine 2A receptor expressed in HEK293 cells incubated for 90 mins by scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 407.43, ALogP 2.12, HBA 10, HBD 1, PSA 127, QED 0.51
Compound (SMILES): CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChIKey: BLIJXOOIHRSQRB-PXYINDEMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 119.62, QED 0.59
Compound (SMILES): COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1
InChIKey: KPJDVVCDVBFRMU-AREMUKBSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST tagged FGFR1 (398 to 822 residues) (unknown origin) expressed in Sf21 cells using biotinylated PYK2 peptide (biotin-AGAGSIESDIYAEIPDETC-NH2) as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 468.58, ALogP 5.49, HBA 5, HBD 2, PSA 59.07, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: HNFMVVHMKGFCMB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 120 mins by hotspot kinase assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1
InChIKey: TTZSNFLLYPYKIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.59, ALogP 3.78, HBA 7, HBD 3, PSA 112.24, QED 0.32
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-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 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CN(C)CC1CCOC1(c1ccccc1)c1ccccc1
InChIKey: BOTHKNZTGGXFEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 281.4, ALogP 3.53, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: GQBRZBHEPUQRPL-LJQANCHMSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.54, ALogP 6.74, HBA 5, HBD 2, PSA 101.66, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1
InChIKey: ZWASRJHIEFYJGL-BFUOFWGJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.46, ALogP 4.51, HBA 4, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
InChIKey: KQKBMHGOHXOHTD-KKUQBAQOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: In Vitro Assay: Briefly, bulk histones, histone peptides or nucleosomes are incubated with purified human recombinant KDM1A, in the histone demethylase activity (HDM) assay buffer 1 (50 mM Tris pH 8.5, 50 mM KCl, 5 mM MgCl, 0.5% BSA, and 5% glycerol) from 30 minutes to 4 hours at 37° C. A typical reaction is conducted in 100 microliters in which either 20 micrograms of purified bulk histones or 3 micrograms of modified histone peptides are used as substrates. Different amounts of KDM1A ranging from 1-20 micrograms are used in the reaction along with, as necessary, other co-factors such as FAD or CoREST, depending on the chosen substrate. The reaction mixture is analyzed by SDS-PAGE and Western blotting using histone methyl-specific antibodies or by formaldehyde formation assay to examine the removal and conversion of the methyl group to formaldehyde, or by mass spectrometry in the case of peptide substrates to identify the demethylated histone peptide.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.63, ALogP 2.2, HBA 7, HBD 2, PSA 95.39, QED 0.4
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIKey: GWGNPYYVGANHRJ-GDBMZVCRSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: PDE9 Inhibition Assay: A PDE9 assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. The measured signal can be converted to activity relative to an uninhibited control (100%) and IC50 values can be calculated using the Xlfit extension to EXCEL.In the context of the present invention the assay was performed in 60 uL assay buffer (50 mM HEPES pH 7.6; 10 mM MgCl2; 0.02% Tween20) containing enough PDE9 to convert 20-25% of 10 nM 3H-cAMP and varying amounts of inhibitors. Following a 1 hour incubation the reactions were terminated by addition of 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads were allowed to settle for one hr in the dark before the plates were counted in a Wallac 1450 Microbeta counter. IC50 values were calculated by nonlinear regression using XLfit (IDBS).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 394.48, ALogP 1.94, HBA 7, HBD 1, PSA 88.41, QED 0.73
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: YWGYNGCRVZLMCS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay 2: Transfected SK-N-MC cells (contents of 1×15 cm culture dishes) were homogenized in 50 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% Glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture consisted of 50 μL of the cell homogenate, 10 μL of the test compound, and 40 μL of anandamide [1-3H-ethanolamine] (3H-AEA, Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 80 nM. The reaction mixture was incubated at rt for 1 h. During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 μg of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 μL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 μL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA). After the 1 h incubation, 60 μL of the reaction mixture were transferred to the charcoal plates, which were then assembled on top of the DYNEX plates using Centrifuge Alignment Frames (catalog number MACF09604, Millipore). The unbound labeled ethanolamine was centrifuged through to the bottom plate (5 min at 2000 rpm), which was preloaded with the scintillant, as described above. The plates were sealed and left at rt for 1 h before counting on a Hewlett Packard TopCount.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 410.81, ALogP 3.41, HBA 5, HBD 1, PSA 66.93, QED 0.84
Compound (SMILES): O=C(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cn1)NCc1cccc(F)c1
InChIKey: CMKKPJNMYLOUCE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of Src autophosphorylation in mouse GL261 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.47, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CN1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1
InChIKey: JUQMLSGOTNKJKI-IZUQBHJASA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of DDO-3733 preincubated human PP5 phosphatase domain extracted from Escherichia coli BL21 using pNPP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 21080 nM (pChEMBL 4.679999828338623)
Descriptors: MW 268.31, ALogP -0.36, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
InChIKey: VLULRUCCHYVXOH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 3.17, HBA 4, HBD 0, PSA 39.15, QED 0.81
Compound (SMILES): N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIKey: WDJHHCAKBRKCLW-IBGZPJMESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 68065 nM (pChEMBL 4.170000076293945)
Descriptors: MW 596.58, ALogP 0.83, HBA 9, HBD 9, PSA 282.87, QED 0.09
Compound (SMILES): C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: APWZIFIAVVFPNT-PELKAZGASA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Inhibition of SK2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.37, ALogP 1.98, HBA 3, HBD 3, PSA 97.79, QED 0.8
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LNXDUSQEXVQFGP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Determination of Ki Value at Human and Rat Histamin-3 Receptor: Histamine-3 membranes were prepared from recombinant CHO-k1 cells expressing human histamine-3 receptor or rat histamine-3 receptor. Radioligand (RS)-α-Methylhistamine [ring-1,2-3H] was purchased from American Radiolabeled chemicals (ARC) (Cat No. ART 1342). The final ligand concentration was 3 nM; non-specific determinant was Methyl histamine (100 μM) and histamine-3membrane (60 μg/well). Methyl histamine was used as a positive control. Reactions were carried out in binding buffer 50 mMTris-HCl (pH 7.4) buffer containing 5 mM MgCl2 for 60 minutes at 25° C. Incubation was stopped by rapid filtration followed by four washes of the binding mixture using 96 well harvest plate (Millipore Cat no. MSFCNXB50) pre coated with 0.5% polyethyleneimine. The plate was dried and the bound radioactivity collected on the filters was determined by scintillation counting using MicroBetaTriLux. Nonspecific binding was deducted from each data point. Radio ligand binding in the presence of non-labeled compound was expressed as a percent of the total binding and plotted against the log concentration of the compound.
Measurement: Ki = 8.73 nM (pChEMBL 8.0600004196167)
Descriptors: MW 373.5, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): [11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIKey: VGIYMYGMVXPMKV-GWDMYEQXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C receptor (unknown origin)
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 355.44, ALogP 2.19, HBA 6, HBD 0, PSA 47.06, QED 0.82
Compound (SMILES): Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: YXFNPRHZMOGREC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 367.45, ALogP 3.61, HBA 4, HBD 2, PSA 106.17, QED 0.84
Compound (SMILES): CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: NVOYVOBDTVTBDX-AGUVMIOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.42, ALogP 1.45, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21
InChIKey: OJPLJFIFUQPSJR-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in HEK293 cells expressing APP695 assessed as reduction in amyloid beta (1 to 40 residues) by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.41, ALogP 3.8, HBA 3, HBD 3, PSA 87.3, QED 0.46
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2
InChIKey: PKQXLRYFPSZKDU-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Alpha-assay: The binding activity of lead compounds with the BRD4 site 2 was determined by Alpha-assay with a 12-point dose response curve
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 540.14, ALogP 3.94, HBA 8, HBD 1, PSA 78.65, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIKey: HYTPDMFFHVZBOR-VNXMGFANSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells using 14C-AMG as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by liquid scintillation counter analysis
Measurement: IC50 = 4324 nM (pChEMBL 5.360000133514404)
Descriptors: MW 454.88, ALogP 1.5, HBA 7, HBD 4, PSA 108.61, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: YGIDGBAHDZEYMT-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 648.65, ALogP -0.12, HBA 15, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-KMIMAYJXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 926.09, ALogP -1.91, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: KGERZPVQIRYWRK-GDLZYMKVSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human BRD2 measured by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): COc1cccc2[nH]c3c4c(c5c(c3c12)C(=O)N(CN1CCN(C)CC1)C5=O)CCC4
InChIKey: CTLOSZHDGZLOQE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.88, QED 0.66
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIKey: HPODOLXTMDHLLC-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 518.58, ALogP 4.72, HBA 5, HBD 2, PSA 79.36, QED 0.47
Compound (SMILES): Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIKey: MRFOPLWJZULAQD-SWGQDTFXSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 610.64, ALogP 7.08, HBA 5, HBD 2, PSA 101.46, QED 0.19
Compound (SMILES): COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: GHYOCDFICYLMRF-UTIIJYGPSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of 20S proteasome beta 1i (unknown origin) after 1 hr by fluorescence based assay
Measurement: IC50 = 0.623 nM (pChEMBL 9.210000038146973)
Descriptors: MW 586.69, ALogP 0.39, HBA 9, HBD 4, PSA 158.83, QED 0.18
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MJBXVCDLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Caliper Enzyme Assay: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: KBQCEQAXHPIRTF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal GST-tagged MCl-1 (unknown origin) expressed in Escherichia coli cells after 120 to 180 mins by TR-FRET-binding affinity assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 672.28, ALogP 8.18, HBA 9, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1
InChIKey: ZNKWRAKPQQZLNX-ZDQHWEPJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 742.92, ALogP 5.04, HBA 13, HBD 5, PSA 165.83, QED 0.1
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIKey: YCVGLKWJKIKVBI-MJGOQNOKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.49
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: LFMPVTVPXHNXOT-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.6
Compound (SMILES): C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-2 induced STAT3 phosphorylation in human PBMC preincubated with compound for 30 mins followed by IL-2 stimulation and measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1
InChIKey: SIFNOOUKXBRGGB-AREMUKBSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ERbeta (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.65, ALogP 5.85, HBA 4, HBD 2, PSA 44.73, QED 0.37
Compound (SMILES): CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O
InChIKey: RLCLASQCAPXVLM-NSHDSACASA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Induction of CYP2B6 in human hepatocytes assessed as mRNA expression incubated for 3 days by RT-RTPCR analysis
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 273.34, ALogP 2.29, HBA 4, HBD 2, PSA 66.89, QED 0.9
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-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 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
InChIKey: MRWFZSLZNUJVQW-DEOSSOPVSA-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 439.58, ALogP 5.3, HBA 5, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
InChIKey: HDXDQPRPFRKGKZ-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.43, ALogP 4.83, HBA 6, HBD 2, PSA 96.7, QED 0.43
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1
InChIKey: NBGABHGMJVIVBW-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX2 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 450.93, ALogP 4.27, HBA 6, HBD 1, PSA 88.93, QED 0.5
Compound (SMILES): Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: JDARDSVOVYVQST-MRXNPFEDSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.39, ALogP 2.7, HBA 8, HBD 1, PSA 116.44, QED 0.48
Compound (SMILES): CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: GBLBJPZSROAGMF-BATDWUPUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: RET Wild Type Assay at KM: In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.015% BriJ 35, 10 mM MgCl2, 1 mM DTT) with 1 μM CSKtide (FITC-AHA-KKKKD DIYFFFG-NH2) and 25 μM ATP at 25° C. for 120 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35s). Data was normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 533.61, ALogP 4.2, HBA 9, HBD 3, PSA 135.53, QED 0.31
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: KRTIYQIPSAGSBP-KLAILNCOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1
InChIKey: GERJIEKMNDGSCS-DQEYMECFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human PBMC assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 4 hrs followed by ionophore stimulation and measured after 2 hrs by EIA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.55, ALogP 5.29, HBA 6, HBD 1, PSA 79.04, QED 0.37
Compound (SMILES): O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: RNRYULFRLCBRQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) by Tango assay
Measurement: Ki = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 366.44, ALogP 3.38, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O
InChIKey: NEQYWYXGTJDAKR-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human Myc-DDK-tagged IDH1 R132C mutant using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 45 mins by diaphorase/resazurin dye based assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 354.8, ALogP 2.92, HBA 5, HBD 2, PSA 90.68, QED 0.76
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIKey: YFHRCLAKZBDRHN-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as SAH production by SAHH-coupled fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 389.5, ALogP 4, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: KZSKGLFYQAYZCO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 586.86, ALogP 6.56, HBA 7, HBD 2, PSA 108.92, QED 0.24
Compound (SMILES): CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)cnc12
InChIKey: HTCJUBZBSJQWBW-AWEZNQCLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 2.1, HBA 6, HBD 3, PSA 96.95, QED 0.75
Compound (SMILES): CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIKey: ZQPDJCIXJHUERQ-QWRGUYRKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 432.89, ALogP 3.12, HBA 7, HBD 2, PSA 107.95, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
InChIKey: NALAUGMPMIVAOW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIKey: JFBAVWVBLRIWHM-AWNIVKPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 428.3, ALogP 3.26, HBA 6, HBD 1, PSA 99.58, QED 0.51
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: XFJAMQQAAMJFGB-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.47, ALogP 1.13, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
InChIKey: JYTIXGYXBIBOMN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 487.94, ALogP 5.17, HBA 5, HBD 1, PSA 84.66, QED 0.41
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknown origin) expressed in Sf9 cells using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIKey: MOWXJLUYGFNTAL-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Patch Clamp Assay: The patch-clamp measurement was carried out at room temperature in whole-cell configuration on human embryonic kidney cells (HEK293) which have been transfected in a stable manner with the hERG gene.The whole-cell configurations were carried out using an automated patch clamp device (Patchliner, Nanion Technologies, Munich). This is a glass chip-based system with which automated whole-cell measurements on up to 8 cells simultaneously are possible. The glass chip has a hole of defined size to which the cell is transferred into the Gigaseal by application of a reduced pressure and brought into the whole-cell configuration. Buffer, cell suspension and test substances were added to microchannels of the chip using a Teflon-coated pipette. The cells were clamped to a holding potential of -80 mV. For measurement of substance-promoted inhibition of the Kv11.1 channel, the following voltage protocol was applied at 10-second intervals: 51 ms/-80 mV, 500 ms/+40 mV, 500 ms/-40 mV, 200 ms/-80 mV. The leakage current is subtracted by means of the P4 method. The cells were resuspended in extracellular buffer (EC) and applied to the chip. After the cell had been collected, the seal was improved by addition of a seal enhancer buffer. As soon as the whole-cell configuration had been reached, the seal enhancer buffer was washed out and replaced by extracellular buffer. The measurement started in EC for 1.5 min. DMSO (vehicle control, 0.1% of DMSO) was then applied, and the control current was recorded for 3 min. The test substance was subsequently added twice in the same concentration, and the potassium current was measured for 3.5 min in each case.
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 481.92, ALogP 3.81, HBA 8, HBD 1, PSA 93.49, QED 0.46