lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3Cl)cc12
InChIKey: MFXBFPQUOABRHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.78, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: OXTAWUMXNUGWMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: GHMQDKBUBCXCIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: OZJIDHYZEGABEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: BKDOLJNIDBPTJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4F)c3)c2C1
InChIKey: WUJDLNGQCIWAGZ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.46, ALogP 4.6, HBA 5, HBD 1, PSA 72.95, QED 0.68
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(C(=O)O)cc4)c3)c2C1
InChIKey: DWTFCQAYKJLHIY-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.49, ALogP 4.02, HBA 6, HBD 2, PSA 110.25, QED 0.64
Compound (SMILES): COC(=O)c1ccc(Cn2cc(NC(=O)c3noc4c3CC(C(C)(C)C)CC4)cn2)cc1
InChIKey: QEESFLMJNVWIOZ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.51, ALogP 4.11, HBA 7, HBD 1, PSA 99.25, QED 0.6
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)cc1[N+](=O)[O-])O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
InChIKey: WDRVTCRFDNMCBL-XGBNDESESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.31, ALogP 1.58, HBA 11, HBD 5, PSA 230.8, QED 0.13
Compound (SMILES): CCC1(CCCCN2CC=C(c3ccc(F)cc3)CC2)C(=O)Nc2ccccc21
InChIKey: RMOZCWNCXKCYBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.52, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCC1(CCCCN2CC=C(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21
InChIKey: BEVYRGDFSYRITQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 408.97, ALogP 5.9, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: SQOVWXPWYAPARK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 528.36, ALogP 4.97, HBA 5, HBD 0, PSA 65.07, QED 0.48
Compound (SMILES): O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1
InChIKey: ATTMVRXVYVAUKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.44, ALogP 4.08, HBA 5, HBD 0, PSA 65.07, QED 0.49
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: SKTAHPCCLORHHM-XBXARRHUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of ATP
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1
InChIKey: ZAQILESACFCOBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.43, ALogP 3.97, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): O=C(c1cc2c(cn1)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1
InChIKey: AGWFBLXHVMWDGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.45, ALogP 4.38, HBA 4, HBD 0, PSA 51.66, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: AIYZBEMRHIYEJI-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): NC(C(=O)O)C1CC(O)=NO1
InChIKey: NTHMUJMQOXQYBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat cloned mGluR2 expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 160.13, ALogP -0.94, HBA 4, HBD 3, PSA 105.14, QED 0.48
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCO
InChIKey: ATJPHZBEVQRHGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.43, ALogP 3.86, HBA 5, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc3ccccc23)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LAPLFXPIBCPRCH-OBPGEVGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.6, ALogP 5.45, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)n2oc(=O)c(-c3ccc(F)cc3)c2-c2ccncc2)cc1
InChIKey: HKTCLYICRKOUDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 410.43, ALogP 3.85, HBA 6, HBD 0, PSA 82.17, QED 0.51
Compound (SMILES): CC(=O)n1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: PPDFJNPPTUMEPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.27, ALogP 2.97, HBA 5, HBD 0, PSA 65.1, QED 0.73
Compound (SMILES): CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: DDDRVKGHRFVCSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.4, ALogP 4.42, HBA 5, HBD 1, PSA 62.52, QED 0.69
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(Br)cc2N1
InChIKey: VBUYFLFOIZCYJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 1, PSA 59.28, QED 0.73
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIKey: JPQSCPHZJNQZLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 370.33, ALogP 4.35, HBA 4, HBD 1, PSA 59.28, QED 0.73
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3)cc12
InChIKey: OTVFVCDVXUJJLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.32, ALogP 3.5, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3F)cc12
InChIKey: UJSQNTWNRHAOBC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.32, ALogP 3.5, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3cccc(F)c3F)cc12
InChIKey: FMBUJPKXYCHTCB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human glycogen synthase kinase-3alpha (hGSK-3)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.31, ALogP 3.64, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIKey: ZXYVYYGVHZWKGW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 330.2
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncccc12
InChIKey: XSOFTNQNMZKTLQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 204.23, ALogP 1.7, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CN1CCN(c2nc3cc(Cl)c(Cl)cc3[nH]c2=O)CC1
InChIKey: MFJVHWQDKIEBCM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 313.19, ALogP 1.98, HBA 4, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1C(F)(F)F
InChIKey: KTXFXTHTBKFMJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc5ccccc5c4)c3)c2C1
InChIKey: WQXKZVSYGFRVPX-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.54, ALogP 5.48, HBA 5, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
InChIKey: ZCXHKIXFOKNDLD-WPTTZPOMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.32, ALogP 1.67, HBA 9, HBD 5, PSA 187.66, QED 0.15
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4I)c3)c2C1
InChIKey: VMPVBORXMMAQQF-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.37, ALogP 4.93, HBA 5, HBD 1, PSA 72.95, QED 0.51
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)O)C2=O
InChIKey: CZNPWASYMRBJCX-GOSISDBHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 585, 584 ]
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.36, ALogP 2.83, HBA 4, HBD 2, PSA 111.98, QED 0.65
Compound (SMILES): CSCCC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: CRBKJEFFAOMOCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 323.33, ALogP 1.19, HBA 5, HBD 2, PSA 111.98, QED 0.76
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(F)c(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIKey: MKAIBBXLYYMCBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 429.97, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIKey: WDKYMABIRCWBQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 426, ALogP 5.24, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIKey: TWNOAQCUHOXOHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 446.42, ALogP 5.59, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(OC)cc2O)c1
InChIKey: IXNMOBIPLWIWDF-RMKNXTFCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2[N+](=O)[O-])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LSAYODHKWHLPMR-PIAZTOOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc([N+](=O)[O-])c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: HTUWKTCIVIWVHI-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): O=C(c1ccc2c(c1)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: GNUDAIROHJOQGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.32, ALogP 5.28, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C3CC3)cc2N1
InChIKey: IBIFNZSPTIKEKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 342.4, ALogP 4.21, HBA 4, HBD 1, PSA 59.28, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2ncc(-c3ccccc3)cc12)C1CCCC1
InChIKey: NJFATVGYCPEPCY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.37, ALogP 3.75, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCNC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: HXYFPOBULYHGFW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.32, ALogP 2.77, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: QQLBWGXVBLHMJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: AXMWKXSPCWMKHN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 280.33, ALogP 3.22, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Nc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: VVJKTSKZDFTNKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: YUWBBWHECQSIKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CCc1cccc(CC)c1-c1cc(Cl)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: ILSLWVXGACTXAA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.07, ALogP 8.58, HBA 2, HBD 0, PSA 16.13, QED 0.28
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: CKFRDEQBDGYQLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4)c3)c2C1
InChIKey: IADSDBJTSWKJGC-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 412.92, ALogP 4.98, HBA 5, HBD 1, PSA 72.95, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1-c1ccc2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: ZJRCBWQRQHNPQZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.63, ALogP 7.93, HBA 2, HBD 0, PSA 16.13, QED 0.31
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4Br)c3)c2C1
InChIKey: YUKFFCYLIWEUEE-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.37, ALogP 5.09, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(Br)cc(F)cc12
InChIKey: ZYZUAFGFTOEVCF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.75, ALogP 6.31, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O
InChIKey: VCZASWFGPQFOFT-CYBMUJFWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 463.91, ALogP 4.42, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2c(Cl)cc(Cl)cc21
InChIKey: NOWFIMHNXPZVSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 10.13 nM (pChEMBL 7.989999771118164)
Descriptors: MW 480.87, ALogP 6.24, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(F)cc3)CC2)C(=O)Nc2ccccc21
InChIKey: KKWOYMMBRXQJHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 395.52, ALogP 4.42, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(OC)cc3)CC2)C(=O)Nc2ccccc21
InChIKey: QPPUPOCWKDEBEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 407.56, ALogP 4.29, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccc3Cl)CC2)C(=O)Nc2ccccc21
InChIKey: DYRUNNNOQHQRLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 411.98, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1
InChIKey: YTGUIZSEZJBJRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.44, ALogP 3.83, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QTJRSFJCMFHRFT-UTFYOTOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(OC)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MWJDXNHLIAFHDP-UTFYOTOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): CCC(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: MJZQCHSSWCBKHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 266.3, ALogP 2.97, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1
InChIKey: USPSXPTXIMPAGC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.36, ALogP 4.12, HBA 5, HBD 2, PSA 73.91, QED 0.65
Compound (SMILES): CN1CCN(c2nc3cc(Cl)ccc3[nH]c2=O)CC1
InChIKey: QSSUFJQVVYSMLP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 278.74, ALogP 1.33, HBA 4, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: OAEMTEMEJOQHES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccccc1C(F)(F)F
InChIKey: UQJDYJYKZGUQLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1
InChIKey: KNRZTRNOALIQDO-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 378.48, ALogP 4.32, HBA 5, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc12
InChIKey: GSBAVONRPNJJOH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.85, ALogP 5.55, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1-c1cc(SC)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: CMLVDJNLTCLQQU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 480.72, ALogP 8.65, HBA 3, HBD 0, PSA 16.13, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCCC1CC(=O)O
InChIKey: GDGULCNTKQOZMO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.94, ALogP 4.81, HBA 5, HBD 1, PSA 93.44, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)O
InChIKey: VCZASWFGPQFOFT-ZDUSSCGKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to FP receptor
Measurement: Ki > 24826 nM (pChEMBL 4.605000019073486)
Descriptors: MW 463.91, ALogP 4.42, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2cc(F)c(Cl)cc21
InChIKey: UGUFLBWATQHHEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 464.41, ALogP 5.72, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2c(Cl)cc(F)cc21
InChIKey: YSUCDXCEMDVJIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.41, ALogP 5.72, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(OC)c3)CC2)C(=O)Nc2ccccc21
InChIKey: ZBHUAHSLHYQJKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 407.56, ALogP 4.29, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2cc(F)ccc21
InChIKey: QFHWIGIQQPTXBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 429.97, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JAOXKCOCADFHNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 383.92, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IBBIDLLHDNJIPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 367.47, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: RISHXOUPXKJKGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 383.92, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1
InChIKey: PSHLSUYKYJMBFH-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VHCNOYOSVSAAAS-CFMDGPSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(O)c1
InChIKey: ODHIKTBXCYVAFQ-RMKNXTFCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GVXCQIISMXZSBM-XAGHGKQISA-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 by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JEUVXNKUNCWIES-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): CSCCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: SJYPVRWGHISKJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 330.38, ALogP 3.67, HBA 5, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=c1on(CCO)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: LXHFYZYBNGGCAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.29, ALogP 2.3, HBA 5, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): CC(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: SVFUPOYIACPYGR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.89, ALogP 5.75, HBA 4, HBD 1, PSA 59.3, QED 0.54
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CCCC1
InChIKey: SNFNRLLKLGNUTL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.28, ALogP 3.97, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1
InChIKey: GVYKLTFFLMMUEN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.17, ALogP 3.33, HBA 4, HBD 2, PSA 83.81, QED 0.76
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CC1
InChIKey: OYEBWUJVTCQTJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 364.23, ALogP 3.19, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCCN(C)C)c1c-2c(N2CCNCC2)nc2ccccc12
InChIKey: PNUJPTIHYOIYLV-XLVZBRSZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 445.57, ALogP 3.35, HBA 7, HBD 1, PSA 62.22, QED 0.35
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN(C)C)c1c-2c(N2CCNCC2)nc2ccccc12
InChIKey: KBUNXEFDKFVTOH-ZZIIXHQDSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.54, ALogP 2.96, HBA 7, HBD 1, PSA 62.22, QED 0.37
Compound (SMILES): O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIKey: BELBBZDIHDAJOR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.38, ALogP 3.11, HBA 5, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21
InChIKey: GAWJBBKIZMQUCV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.45, ALogP 2.61, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: DGJKEVKNNOMMSR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.46, ALogP 3.49, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: UVHMEKJMMZTAPE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.44, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cn[nH]c3)nc21
InChIKey: GQFFUWUKFFLQEI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.34, ALogP 0.95, HBA 6, HBD 2, PSA 101.36, QED 0.75
Compound (SMILES): CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O
InChIKey: JANPYFTYAGTSIN-FYJGNVAPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.53, ALogP 5.29, HBA 3, HBD 2, PSA 73.12, QED 0.37
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using Biotin-labeled GSP-2 peptide substrate after 90 mins in presence of [gamma33-P]ATP by scintillation proximity assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): NC(N)=S
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 76.12, ALogP -0.81, HBA 1, HBD 2, PSA 52.04, QED 0.37
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)c4cc(F)ccc4F)cnc3OC(C)(C)[C@H]2O)cc1
InChIKey: YAICTTBNWOLACU-RPWUZVMVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 545.61, ALogP 4.14, HBA 6, HBD 2, PSA 108.83, QED 0.46
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)c4cccc(C)c4)cnc3OC(C)(C)[C@H]2O)cc1
InChIKey: DRAUGUMVJFZZLN-RPBOFIJWSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 523.66, ALogP 4.17, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: XQHOPTYJMROILQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.45, ALogP 2.23, HBA 7, HBD 1, PSA 90.5, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
InChIKey: KOYXXLLNCXWUNF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.43, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cn[nH]c3)nc21
InChIKey: GIKOGMKUAJVTJD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 300.32, ALogP 0.71, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1
InChIKey: KGQZGCIVHYLPBH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 260.25, ALogP 0.37, HBA 6, HBD 1, PSA 85.82, QED 0.72
Compound (SMILES): C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: OBYGAPWKTPDTAS-OCAPTIKFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP -2.32, HBA 6, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): O=C1CC(=O)c2[nH]c3c4[nH]c5c(c4c4cn(Br)cc4c3c2C1)CCC=C5
InChIKey: NFAYQVIGCOLOHH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to GSK3-beta
Measurement: IC50 >= 12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 408.26, ALogP 4.42, HBA 3, HBD 2, PSA 70.65, QED 0.42
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-XCVCLJGOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRAF1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)c4cccc(Cl)c4)cnc3OC(C)(C)[C@H]2O)cc1
InChIKey: UWIKMDJODNGSRE-RPWUZVMVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 544.07, ALogP 4.52, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CC)c1=O
InChIKey: RBSGLFFQVXTHGI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 378.44, ALogP 2.23, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CC)c1=O
InChIKey: UNAVLTRDQJCVAE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.43, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.54
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: ZWQWXPDQHDYQPH-XRSDMRJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 604.96, ALogP 9.97, HBA 4, HBD 2, PSA 46.94, QED 0.18
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: NUMOUMWZKQANSP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.42, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(CC)c1=O
InChIKey: MVDURWNMLXKWGS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 288.31, ALogP 0.71, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
InChIKey: NVDGQRUDJQYTLE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.02, ALogP 3.96, HBA 6, HBD 0, PSA 74.99, QED 0.42
Compound (SMILES): CN1CCc2[nH]c(=S)c(C#N)c(-c3cccs3)c2C1
InChIKey: CMRUGDIVOLSBBJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of Myt1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 287.41, ALogP 3.33, HBA 4, HBD 1, PSA 42.82, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 5 activator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15078
Assay: Inhibition of Cdk5
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIKey: ACNHBCIZLNNLRS-UBGQALKQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.56, ALogP 3.96, HBA 4, HBD 3, PSA 82.55, QED 0.63