lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(=O)COc3cc(C(C)C)ccc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NLKTXLWBDUQNOJ-OBUBBOKUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium BoNT/A protease light chain
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 632.97, ALogP 10.06, HBA 4, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): Cc1c(C)n(C[C@H]2C[C@@H]2C)c2c(OCc3ccc(F)cc3)nncc12
InChIKey: NXPLYKRKIFPEOA-BLLLJJGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.41, ALogP 4.42, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(OC(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: GLDQJVYQRVZJIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.5, ALogP 5.3, HBA 8, HBD 3, PSA 119.98, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: JCBOASBUXVOTSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 514.39, ALogP 5.46, HBA 7, HBD 3, PSA 110.75, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: LAXDODUPLVBDLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.49, ALogP 5.72, HBA 7, HBD 3, PSA 110.75, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: PEZXRLMFGPTMLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.94, ALogP 5.36, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1
InChIKey: MZPDPRITYJNRSG-ZEQRLZLVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 474.57, ALogP 4.72, HBA 7, HBD 1, PSA 69.79, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1
InChIKey: KZXMFJORGLUXJN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C
InChIKey: PBDWKKSYCSLCRJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 525.03, ALogP 5.45, HBA 6, HBD 3, PSA 95.17, QED 0.24
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CC3CCCCC3)CC2)c2ccccc21
InChIKey: QVMAZSAMKIHHHL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 384.52, ALogP 2.77, HBA 5, HBD 1, PSA 59.27, QED 0.86
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCC(C)(C)C)CC2)c2ccccc21
InChIKey: DOGYUXXGMZAOPV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 372.51, ALogP 2.62, HBA 5, HBD 1, PSA 59.27, QED 0.88
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1
InChIKey: AVUNZQVPUJFUDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.8, ALogP 2.46, HBA 7, HBD 1, PSA 90.62, QED 0.58
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1
InChIKey: XNHDUPKWQUTNRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.37, ALogP 1.68, HBA 8, HBD 1, PSA 114.41, QED 0.58
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1Cc1cccc(F)c1F
InChIKey: QXLJDDRYEUTLQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.33, ALogP 2.92, HBA 6, HBD 1, PSA 81.39, QED 0.51
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5cccc(F)c5F)c4n3)c2c1
InChIKey: QXLMRXPZIZEHMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.35, ALogP 2.66, HBA 7, HBD 1, PSA 105.18, QED 0.5
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1Cc1c(F)cccc1F
InChIKey: PLBIOPHLHUUMDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 396.33, ALogP 2.92, HBA 6, HBD 1, PSA 81.39, QED 0.51
Compound (SMILES): COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c2c1CC(O)C(C)(C)O2
InChIKey: GPNDGLHOWXPANW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of p50 after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.49, ALogP 4.25, HBA 7, HBD 2, PSA 98.36, QED 0.46
Compound (SMILES): COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)C(O)C4
InChIKey: YHXWPTCZEWMDBD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of p50 after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.47, ALogP 3.95, HBA 7, HBD 3, PSA 109.36, QED 0.43
Compound (SMILES): Cc1cccc(C)c1COc1cccn2c(C)c(C)nc12
InChIKey: ZZHNYWHADLVCEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 280.37, ALogP 4.15, HBA 3, HBD 0, PSA 26.53, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nccn2c(C)c(C)cc12
InChIKey: QWOUZMOGMXMQHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 279.39, ALogP 4.18, HBA 3, HBD 1, PSA 29.33, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)c1
InChIKey: DXZISSBXMPGCOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 465.52, ALogP 4.71, HBA 8, HBD 3, PSA 119.98, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: UCLFQWJFRASMCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 435.49, ALogP 4.7, HBA 7, HBD 3, PSA 110.75, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cnccc23)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: RLIRAMLOVOAWPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 3241 nM (pChEMBL 5.489999771118164)
Descriptors: MW 486.54, ALogP 5.25, HBA 8, HBD 3, PSA 123.64, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIKey: QCKKIWHJTVEYAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.52, ALogP 3.8, HBA 8, HBD 4, PSA 153.84, QED 0.29
Compound (SMILES): c1ccc2sc(NCCc3ccc(NC4=NCCS4)cc3)nc2c1
InChIKey: FTGKJTDOICYFTN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]pig PPY from human NPY2 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.5, ALogP 4.47, HBA 6, HBD 2, PSA 49.31, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: LREJPDVGVCQBEA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by HTRF assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 566.08, ALogP 4.75, HBA 7, HBD 3, PSA 98.41, QED 0.24
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: QXWHKOZXCRDBND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by HTRF assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 552.05, ALogP 4.36, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: CDDJNPZYBJNIRP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.01, ALogP 4.44, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3cccc4ccccc34)CC2)c2ccccc21
InChIKey: WRAWHGUNWYZFJF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.54, ALogP 3.54, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc(C)c4ccccc34)CC2)c2ccccc21
InChIKey: KYKJGXCNYAPKHK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 442.56, ALogP 3.85, HBA 5, HBD 1, PSA 59.27, QED 0.51
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc(OC)c4ccccc34)CC2)c2ccccc21
InChIKey: QHRDUVAHHMAWAI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.56, ALogP 3.55, HBA 6, HBD 1, PSA 68.5, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccc(Cl)cc4)[C@@H]2N3C)cc1
InChIKey: LIDZZTBAUPHQIJ-JDXGNMNLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.07, ALogP 7.06, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CC(C)c1ccc(CCN2CC[C@@]3(C)c4cc(OC(=O)Nc5ccc(C(C)C)cc5)ccc4N(C)[C@@H]23)cc1
InChIKey: QPCSBYIUPJATOY-WEZIJMHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 511.71, ALogP 7.53, HBA 4, HBD 1, PSA 44.81, QED 0.36
Compound (SMILES): Cc1ccc(CCN2CC[C@@]3(C)c4cc(OC(=O)Nc5ccc(C(C)C)cc5)ccc4N(C)[C@@H]23)c(C)c1
InChIKey: AKMVLODGJKEJFN-CDZUIXILSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.68, ALogP 7.02, HBA 4, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ZFGXZJKLOFCECI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.79, ALogP 4.91, HBA 4, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: KJZRUVRVAIKXOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.81, ALogP 5.22, HBA 4, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=C(O)Cc1cnc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: LHWIUDYHEBAWKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 435.41, ALogP 5.66, HBA 4, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): COc1ccc(N(c2ccc(OC)cc2)c2ncc(CC(=O)O)c(-c3cccc(F)c3)n2)cc1
InChIKey: JKARWJQJJIBBHE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK385-7 cells assessed as inhibition of PGD2-mediated beta-arrestin translocation preincubated 5 mins prior to PGD2 challenge measured after 5 mins by BRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 459.48, ALogP 5.4, HBA 6, HBD 1, PSA 84.78, QED 0.38
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: WZOVTPHXONVIIJ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.47, ALogP 4.75, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): Cc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccco1)N2
InChIKey: BRSQCQHAQUNBOC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.51, ALogP 4.42, HBA 7, HBD 1, PSA 74.1, QED 0.43
Compound (SMILES): Cc1ccc(C2Nc3cc(C)c(C)cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: GERAFLWFPBDYKU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.54, ALogP 4.73, HBA 7, HBD 1, PSA 74.1, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1ccccc1)c1cc(Cl)ccc12
InChIKey: LQKVGEMDIVKUMX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.9, ALogP 4.51, HBA 7, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): CC(=O)NCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12
InChIKey: ZYTFDLBKXJVNTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.39, ALogP 2.49, HBA 6, HBD 2, PSA 84.21, QED 0.54
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1
InChIKey: ZWVCUFJZBBAOFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.84, ALogP 4.38, HBA 6, HBD 2, PSA 84.73, QED 0.48
Compound (SMILES): Cc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)s1
InChIKey: NOLJFJNOWXBGKG-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.48, ALogP 3.06, HBA 10, HBD 2, PSA 100.98, QED 0.61
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCCN2CCC[C@@H]12
InChIKey: KNSLYJICIDVPEX-ZDUSSCGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 257.33, ALogP 2.68, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): O=C(C1=CCCN2CCC[C@@H]12)c1ccccc1O
InChIKey: HOBPPDCRYVOZBO-ZDUSSCGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 243.31, ALogP 2.37, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCN2CCC[C@@H]12
InChIKey: ASMSNIHFROSTMQ-LBPRGKRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 243.31, ALogP 2.29, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)nc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: UIUZKLJPZRUSAH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.31, ALogP 4.21, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1Cc1ccccc1
InChIKey: YGYQFJDPVAAZHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 561.56, ALogP 6.76, HBA 4, HBD 1, PSA 40.51, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1CC1CCCCC1
InChIKey: QGNZYFIQHWYSHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 567.61, ALogP 7.29, HBA 4, HBD 1, PSA 40.51, QED 0.28
Compound (SMILES): Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RADDITPPNPJVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 457.41, ALogP 4.85, HBA 3, HBD 2, PSA 51.37, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: SUYPLBXTJNBFTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 471.43, ALogP 4.86, HBA 4, HBD 1, PSA 40.51, QED 0.56
Compound (SMILES): CN(c1cc(C(=O)Nc2ccc3[nH]ncc3c2)ncn1)C1CCCCC1
InChIKey: CZRDJEJINLTDLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.43, ALogP 3.37, HBA 5, HBD 2, PSA 86.8, QED 0.75
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: OXZXSTYRDKOYIB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.49, ALogP 4.15, HBA 5, HBD 2, PSA 86.8, QED 0.66
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3[nH]ncc3c2)ncn1
InChIKey: HAKUBDUVAGUCGC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.43, ALogP 3.23, HBA 5, HBD 2, PSA 86.8, QED 0.68
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4Cl)s3)cc12
InChIKey: MEXRTWCANVVSBH-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.92, ALogP 4.03, HBA 6, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4C(F)(F)F)s3)cc12
InChIKey: DENRRAMLWBYAGF-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.48, ALogP 4.39, HBA 6, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4cccc(Cl)c4)s3)cc12
InChIKey: HHNFRVFYHNQUPY-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.92, ALogP 4.03, HBA 6, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4cccc(C(F)(F)F)c4)s3)cc12
InChIKey: GGQSOEXSCZITMC-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.48, ALogP 4.39, HBA 6, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccc(Cl)cc4Cl)[C@@H]2N3C)cc1
InChIKey: UNOVXELSMGDOGX-JDXGNMNLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 538.52, ALogP 7.71, HBA 4, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CC(C)c4ccccc4)[C@@H]2N3C)cc1
InChIKey: JWDHHFCANLWIQY-FHLQUELDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 483.66, ALogP 6.96, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CC(c4ccccc4)c4ccccc4)[C@@H]2N3C)cc1
InChIKey: KNGAQMBDICLRPO-GIWKVKTRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.73, ALogP 7.99, HBA 4, HBD 1, PSA 44.81, QED 0.26
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C(Cc4ccccc4)c4ccccc4)[C@@H]2N3C)cc1
InChIKey: ZQRFTSWTVBQPMZ-YKJLZTONSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 545.73, ALogP 8.14, HBA 4, HBD 1, PSA 44.81, QED 0.25
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccn4)[C@@H]2N3C)cc1
InChIKey: HYFHBXABWXYCFF-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccs3)cs2)cc1
InChIKey: CYHUWUQCNGKSKF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP in human HeLa cells assessed as stabilization of ubiquitin-tagged luciferase after 24 hrs by reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 274.37, ALogP 4.32, HBA 5, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: RUQPVADMLMMXDR-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 428.48, ALogP 5.36, HBA 5, HBD 2, PSA 63.83, QED 0.43
Compound (SMILES): N[C@H](CNc1cnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: YZANFKNGZATACL-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 428.48, ALogP 5.36, HBA 5, HBD 2, PSA 63.83, QED 0.43
Compound (SMILES): N[C@H](CNc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIKey: HVKMMDVZQKUXML-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.42, ALogP 4.89, HBA 5, HBD 2, PSA 76.97, QED 0.47
Compound (SMILES): N[C@H](CCc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIKey: HZEDOBNROFBZAQ-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 411.43, ALogP 5.41, HBA 4, HBD 1, PSA 64.94, QED 0.46
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1
InChIKey: ARSCWVMYFYXWGC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.35, ALogP 2.89, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c1
InChIKey: AKGYFGPTGCPJOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 366.8, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4cc(C)ccc34)C(=O)NC2=O)c1
InChIKey: WOHLNLIULQCSDC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 346.39, ALogP 3.06, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): Cn1cc(C2=C(c3cccc(C[C@@H](O)CO)c3)C(=O)NC2=O)c2ccccc21
InChIKey: IVLXFYOVQYKSNO-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 376.41, ALogP 1.64, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): [Br-].[Br-].c1cc[n+](Cc2ccc3ccc(C[n+]4ccccc4)cc3c2)cc1
InChIKey: WDZXKHVHUIYWOJ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 5 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.42, ALogP 3.51, HBA 0, HBD 0, PSA 7.76, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: AAEBDTFRJJEIJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.92, ALogP 4.52, HBA 8, HBD 1, PSA 98.48, QED 0.41
Compound (SMILES): CC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: GTLPLXPBKZNMFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.93, ALogP 4.71, HBA 8, HBD 1, PSA 106.32, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)c(C)c1
InChIKey: JUVROPSKAHYSGO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.95, ALogP 5.12, HBA 7, HBD 1, PSA 89.25, QED 0.4
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCCCN2CCC[C@@H]12
InChIKey: AZCMQMPXFQYKKJ-AWEZNQCLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.36, ALogP 3.07, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccccc1C
InChIKey: RNPXKOGDSZSWJN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.6, ALogP 4.54, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1cccc(C)c1
InChIKey: GVRHRBWMTIBLNU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.6, ALogP 4.54, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(C)cc1
InChIKey: YVQBKJZIAAENQZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.6, ALogP 4.54, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(O)=C(C(=O)Nc1ccc(-c3ccc(Cl)c(Cl)c3)cc1)NS2(=O)=O
InChIKey: XBXICGFOGCUILQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.35, ALogP 4.83, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2cc(O)ccc2S(=O)(=O)N1
InChIKey: OMCDXHFWBWVZIU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 477.33, ALogP 4.52, HBA 5, HBD 4, PSA 115.73, QED 0.44
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: LKLHQYZTMSNKTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 499.49, ALogP 5.73, HBA 4, HBD 1, PSA 40.51, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: RGKBLDWBOBJRMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.49, ALogP 5.64, HBA 4, HBD 1, PSA 40.51, QED 0.41
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: PZNBMHSUVCMXGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.54, ALogP 6.51, HBA 4, HBD 1, PSA 40.51, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)[nH]c3C)CC2)c1C
InChIKey: ZQHYSZHNEDNQGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.62, ALogP 4.94, HBA 3, HBD 2, PSA 51.37, QED 0.48
Compound (SMILES): CCCN(CCC)c1cc(C(=O)Nc2ccc3[nH]ncc3c2)ncn1
InChIKey: HEOCCRUCQYASRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.42, ALogP 3.23, HBA 5, HBD 2, PSA 86.8, QED 0.69
Compound (SMILES): Cc1cc2[nH]ncc2cc1NC(=O)c1cc(N(C)C2CCCCC2)ncn1
InChIKey: HIRJAQVDBPWMCT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 364.45, ALogP 3.68, HBA 5, HBD 2, PSA 86.8, QED 0.74
Compound (SMILES): Cc1cc2[nH]ncc2cc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: YYDJCLCSBYCSCO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 404.52, ALogP 4.46, HBA 5, HBD 2, PSA 86.8, QED 0.63
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2cc3cn[nH]c3cc2C)ncn1
InChIKey: HBYWKRMABUTRHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 3.54, HBA 5, HBD 2, PSA 86.8, QED 0.67
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: RPSCCGWFQDERCL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 501.61, ALogP 2.95, HBA 7, HBD 3, PSA 141.59, QED 0.45
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(Cl)cc4)s3)cc12
InChIKey: VFMSDTSKEUYQCV-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.92, ALogP 4.03, HBA 6, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIKey: KRKDQSSYLDUOBP-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.48, ALogP 4.39, HBA 6, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(Cl)cc4Cl)s3)cc12
InChIKey: ZJVCNOOQHUYJRJ-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.37, ALogP 4.68, HBA 6, HBD 3, PSA 92.51, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(F)c(F)c4)s3)cc12
InChIKey: NQKAFIFFMXPFFK-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.46, ALogP 3.65, HBA 6, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4cccnc4)[C@@H]2N3C)cc1
InChIKey: IVUNVRNLNHSVHE-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccncc4)[C@@H]2N3C)cc1
InChIKey: YSWSTCPJOBIUIS-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCN4CCCCC4)[C@@H]2N3C)cc1
InChIKey: NAOITOTXKYLVEE-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476.67, ALogP 5.65, HBA 5, HBD 1, PSA 48.05, QED 0.58
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: MLBSVOUQVBGEQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.4, ALogP 5.41, HBA 4, HBD 2, PSA 45.15, QED 0.5
Compound (SMILES): N[C@H](CCc1nc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIKey: IHTIFKUCLCXNDN-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.42, ALogP 4.81, HBA 5, HBD 1, PSA 77.83, QED 0.49
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1
InChIKey: OWLZQWZFSLKVIT-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.4, ALogP 4.29, HBA 6, HBD 2, PSA 89.86, QED 0.49
Compound (SMILES): Nc1cc2cc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1
InChIKey: XLMDNKMMDBSPSJ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 443.5, ALogP 4.94, HBA 6, HBD 3, PSA 89.85, QED 0.39
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cncnc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: UKXIKQXJARSCKC-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 429.47, ALogP 4.75, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: STFZQXRQDWXSGW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 279.3, ALogP 3.36, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
InChIKey: YMPAJVHRFFHIEA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.34, ALogP 3.75, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncn2)c(-c2ccco2)n1)C1CC1
InChIKey: QLBNYHQORUEQJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 306.32, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8