lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1
InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Ki value against human carbonic anhydrase XII (hCA XII)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 171.22, ALogP 0.64, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: RJQXTJLFIWVMTO-TYNCELHUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.42, ALogP 0.95, HBA 6, HBD 2, PSA 105.17, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(N)cc1
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 165.19, ALogP 1.45, HBA 3, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): CC(N)=O
InChIKey: DLFVBJFMPXGRIB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 59.07, ALogP -0.51, HBA 1, HBD 1, PSA 43.09, QED 0.4
Compound (SMILES): O=C(O)CCC(=O)O
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 118.09, ALogP -0.06, HBA 2, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CN1CCC2=C(C1)c1nsnc1SC2
InChIKey: WRBQCJLTQVVWLA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Compound was evaluated for its ability to displace [3H]- N-methyl-scopolamine ([3H]NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M5
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 225.34, ALogP 1.73, HBA 5, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of N-terminal His-tagged human AKR1C4 expressed in Escherichia coli BL21 (Condon Plus) competent cells using 9,10 -Phenanthrenequinone as substrate in presence of NADPH by fluorescence method
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 282.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.39
Compound (SMILES): Brc1ccc2[nH]ncc2c1
InChIKey: STVHMYNPQCLUNJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LZFZMUMEGBBDTC-QEJZJMRPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro activity against angiotensin I converting enzyme especially against Hip-His-Leu residues
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): Cc1ccccc1
InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 92.14, ALogP 2, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(NO)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: BBVRYNOHSCGZRP-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 348.47, ALogP 3.94, HBA 5, HBD 3, PSA 81.92, QED 0.53
Compound (SMILES): c1cc2nsnc2c2c1CCNC2
InChIKey: RMTXTNQLNMQOTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Compound was evaluated for its ability to displace [3H]- N-methyl-scopolamine ([3H]NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M5
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 191.26, ALogP 1.34, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): NCCc1c[nH]c2ccc(F)cc12
InChIKey: ZKIORVIXEWIOGB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): c1ccccc1
InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 78.11, ALogP 1.69, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GBXSMTUPTTWBMN-XIRDDKMYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.45, ALogP 1.6, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: JHBIMJKLBUMNAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c(O)c1
InChIKey: LMYSNFBROWBKMB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 237.34, ALogP 2.76, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIKey: GUXWELWUSVXSOL-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.55, ALogP 5.32, HBA 4, HBD 1, PSA 49.66, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: HFGVQPHQMVEBSM-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.51, ALogP 3.23, HBA 4, HBD 3, PSA 114.06, QED 0.4
Compound (SMILES): CSc1nsnc1C1=C(C)CCN(C)C1
InChIKey: ZFWDHAFFYWSZBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Compound was evaluated for its ability to displace [3H]- N-methyl-scopolamine ([3H]NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M5
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 241.38, ALogP 2.37, HBA 5, HBD 0, PSA 29.02, QED 0.74
Compound (SMILES): O=C(O)C1CCCNC1
InChIKey: XJLSEXAGTJCILF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Percent inhibition against GABA transporter at a compound concentration of 1 uM
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): NC(=O)C(=O)O
InChIKey: SOWBFZRMHSNYGE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 89.05, ALogP -1.44, HBA 2, HBD 2, PSA 80.39, QED 0.36
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
InChIKey: DIWRORZWFLOCLC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.16, ALogP 3.1, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIKey: VMIYHDSEFNYJSL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.16, ALogP 2.63, HBA 3, HBD 1, PSA 54.35, QED 0.88
Compound (SMILES): c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
InChIKey: OCAPBUJLXMYKEJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 14706 nM (pChEMBL 4.829999923706055)
Descriptors: MW 310.4, ALogP 5.19, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: UOLJKAPABHXFRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 277.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): C/C(=C1/SC(N=C(N)N)=NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XATBEIKLYMUFRR-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.54, ALogP 3.62, HBA 4, HBD 3, PSA 114.06, QED 0.39
Compound (SMILES): Oc1[nH]c(Nc2ccc3c(c2)CCC3)nc2ncnc1-2
InChIKey: NEGTVXJJUKTMCG-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.29, ALogP 2.24, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CSc1nsnc1C1=CCCN(C)C1
InChIKey: SGQUZSYRIZOLFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Compound was evaluated for its ability to displace [3H]- N-methyl-scopolamine ([3H]NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M5
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 227.36, ALogP 1.98, HBA 5, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CN1C(NC(=N)N)=NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ODJUKFKDSPPDFS-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.49, ALogP 2.64, HBA 4, HBD 4, PSA 114.8, QED 0.34
Compound (SMILES): CCc1cc(Nc2nc(O)c3[nH]cnc3n2)ccc1C
InChIKey: JUIJZZPKQVQVDL-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.31, ALogP 2.67, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: AIJTTZAVMXIJGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.4, ALogP 2.28, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-UGJKXSETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-HKWSIXNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of Wild-type protease
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN
InChIKey: DTWANULJDRVTFI-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at GluR1 expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced current at -60mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.61, ALogP 1.03, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease activity
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 505.64, ALogP 2.4, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
InChIKey: FNYLWPVRPXGIIP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 253.27, ALogP 0.83, HBA 7, HBD 3, PSA 129.62, QED 0.59
Compound (SMILES): O=C(Nc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: WJGCASKOKIVMPM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1O
InChIKey: ZXAICCBFIBBVAR-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 177.16, ALogP 0.6, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(NO)c1ccccc1
InChIKey: VDEUYMSGMPQMIK-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 137.14, ALogP 0.81, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: HAYWSASVPZFTKJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 307.31, ALogP 1.62, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): CCC(OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O
InChIKey: JCBSPQXPBDDSEZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 627.21, ALogP 8.44, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIKey: NZOONKHCNQFYCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccccc1
InChIKey: QXZSEJLYYQDPRN-VURMDHGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity in presence of exogenous cobalt ion
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 192.17, ALogP 1.24, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: ZXTQNTHPGKKAHX-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Tested for inhibition against porcine 12-LO
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 635.24, ALogP 8.35, HBA 7, HBD 1, PSA 81.51, QED 0.16
Compound (SMILES): N#Cc1c(Br)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: VGLVPHRWFSFJJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  482.22 nM (pChEMBL 6.316999912261963)
Descriptors: MW 370.16, ALogP -0.74, HBA 9, HBD 4, PSA 150.44, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: SQVXWIUVAILQRH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: XLTFNNCXVBYBSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: RTIXKCRFFJGDFG-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: YZQRAQOSAPWELU-UHFFFAOYSA-O
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibitory activity against Fibroblast growth factor receptor 3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.35, ALogP 3.62, HBA 1, HBD 2, PSA 39.9, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OPHKKQQCOYMLPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): COc1cccc2oc(-c3ccccc3)cc(=O)c12
InChIKey: XRQSPUXANRGDAV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): COc1ccc(CC(C)N)cc1
InChIKey: NEGYEDYHPHMHGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIKey: RXAQDNHMCJIVSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Compound was evaluated for the time-dependence inhibition of MAO-B at 20 minutes pre-incubation periods
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 337.4, ALogP 4.37, HBA 6, HBD 0, PSA 63.98, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)ccc12
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O
InChIKey: MYNMGQGXYYHMEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for the inhibition of 5-lipoxygenase in intact basophilic rat leukemia cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.5, ALogP 4.79, HBA 5, HBD 2, PSA 46.01, QED 0.74
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(O)c12
InChIKey: IYBLVRRCNVHZQJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Binding affinity to PKM2 (unknown origin) assessed as oxidation of beta-NADH by spectrophotometry based LDH coupled assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1CCO
InChIKey: NWQRLSJFUHYIFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Compound was evaluated for the time-dependence inhibition of MAO-B at 60 minutes preincubation periods
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 312.32, ALogP 2.07, HBA 6, HBD 1, PSA 77.49, QED 0.75
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: FVYXIJYOAGAUQK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OMICQBVLCVRFGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
InChIKey: QRXOZHSEEGNRFC-ZYHUDNBSSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: RBWUKXWSNXXLOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Compound was evaluated for the time-dependence inhibition of MAO-B at 20 minutes pre-incubation periods
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 321.34, ALogP 3, HBA 6, HBD 0, PSA 81.05, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccccc12
InChIKey: VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)s2)cc(C(C)(C)C)c1O
InChIKey: WWZRRRDQLCSEED-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 306.43, ALogP 4.21, HBA 5, HBD 2, PSA 66.24, QED 0.83
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: XMXGGIWSFRIOKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expressed in CHO cells.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: YKWJNVFPKLFRRE-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; range 123-160
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 241.21, ALogP 0.84, HBA 7, HBD 2, PSA 110.92, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1O
InChIKey: QBSXHWPOIXJHIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 290.36, ALogP 3.74, HBA 5, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: MEXUTNIFSHFQRG-UHFFFAOYSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.34, ALogP 4.2, HBA 1, HBD 3, PSA 60.68, QED 0.39
Compound (SMILES): CCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: NSGXVWJIQHDYOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 297.32, ALogP 2.12, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSJODEOZODDVGW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human Adenosine A2A receptor from HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 285.69, ALogP 2.77, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PUYNLRZJFOQWRV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2nnc(S)s2)cc1C(C)(C)C
InChIKey: OOQUQJACOYHCKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-LO by measuring the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.53, ALogP 5.1, HBA 5, HBD 1, PSA 35.01, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)o2)cc(C(C)(C)C)c1O
InChIKey: NLPCADSXKOYQIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 306.43, ALogP 4.33, HBA 5, HBD 2, PSA 59.15, QED 0.77
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: UTLPKQYUXOEJIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: WMKGGPCROCCUDY-PHEQNACWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.3, ALogP 3.98, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
InChIKey: AJBBEYXFRYFVNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Adenosine A1 receptor labeled by [3H]CPX in membranes prepared from Chinese hamster ovary cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 486.53, ALogP 3.26, HBA 8, HBD 2, PSA 134.8, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZKUCFFYOQOJLGT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: DHKKONBXGAAFTB-OTYYAQKOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.41, ALogP 4.34, HBA 5, HBD 2, PSA 75.99, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: DSQNPGQGZQBMQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YDLQRGLBZOEJGX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 495.97, ALogP 4.04, HBA 7, HBD 2, PSA 111.01, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O
InChIKey: GNYCTMYOHGBSBI-SVZOTFJBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 436.51, ALogP -0.6, HBA 6, HBD 3, PSA 137.21, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(N)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OOOUJHKGHPENGG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 504.55, ALogP 2.49, HBA 8, HBD 3, PSA 154.1, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: QZRYHFVTTSQWHO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 479.51, ALogP 3.53, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1O
InChIKey: ONJSZLXSECQROL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35956
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 195.17, ALogP 0.21, HBA 3, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KRCHPUAHJLFBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 519.56, ALogP 3.18, HBA 9, HBD 2, PSA 137.31, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GZUNHVCICSYXEN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 529.52, ALogP 4.41, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(CC4CCCCC4)c(=O)n(CC4CCCCC4)c3[nH]2)cc1
InChIKey: LERWZBXJAOSNBN-DTQAZKPQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.6, ALogP 4.81, HBA 6, HBD 2, PSA 109.98, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: UGCOFEOEBHUEHA-JXMROGBWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.42, ALogP 2.47, HBA 6, HBD 2, PSA 109.98, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCCC)c1=O
InChIKey: XOJJNLCMZUFINT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Antagonist activity against rat adenosine A3 receptor using [125I]I-AB-MECA or [125 I]IABA
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 414.46, ALogP 2.62, HBA 7, HBD 2, PSA 119.21, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5b after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): N#CN=C(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
InChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.87, ALogP 4.21, HBA 4, HBD 2, PSA 82.33, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: TVQXEDLVTCLFMN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 505.53, ALogP 3.09, HBA 8, HBD 3, PSA 148.31, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KFCWOAWPHAAPIH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 506.52, ALogP 3.3, HBA 9, HBD 2, PSA 154.15, QED 0.25
Compound (SMILES): C=CCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CC=C)c1=O
InChIKey: CZKQVHBXRSZWAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 382.38, ALogP 1.39, HBA 7, HBD 2, PSA 119.21, QED 0.57
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UBRKDAVQCKZSPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human M3 muscarinic receptor
Measurement: Ki = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 421.55, ALogP 3.51, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: NIXWFDNYUWLKLC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.54, ALogP 1.49, HBA 9, HBD 2, PSA 148.39, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: SZTYGIVWLSLJRO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: BZAIRJUILWPFJR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 475.55, ALogP 3.07, HBA 7, HBD 2, PSA 111.01, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HMEDGXBEDQKBKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 9.88 nM (pChEMBL 8.010000228881836)
Descriptors: MW 565.67, ALogP 4.98, HBA 7, HBD 1, PSA 102.22, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PMGIEKWQRPFFJL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 461.52, ALogP 3.39, HBA 7, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIKey: FKAWLXNLHHIHLA-YCBIHMBMSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1009.18
Compound (SMILES): C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O
InChIKey: ZMQRJWIYMXZORG-DSWNLJKISA-N
Target: DNA topoisomerase 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P15348
Assay: Inhibition of topoisomerase IIin vitro through a novel, non-DNA-strandcleaving mechanism
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.39, ALogP 1.06, HBA 7, HBD 5, PSA 153.75, QED 0.14
Compound (SMILES): C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
InChIKey: QNDVLZJODHBUFM-WFXQOWMNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Observed inhibition activity against protein phosphatase 1 (PP1)
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 805.02, ALogP 5.21, HBA 12, HBD 5, PSA 182.83, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(NCS(=O)(=O)[O-])cc2)cc1.[Na+]
InChIKey: HDVREKMUKVJCEX-CMBBICFISA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 370.41, ALogP 2.01, HBA 7, HBD 3, PSA 151.28, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PSKLSICGXZNEBV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 587.42, ALogP 4, HBA 7, HBD 2, PSA 111.01, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GNWZTRBDJOQWCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 540.42, ALogP 4.15, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: BVIGNHBNZOHTOP-FMIVXFBMSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 504.55, ALogP 2.12, HBA 8, HBD 2, PSA 139.16, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XEOVWJYINDYNSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha MAP kinase (unknown origin) by NMR analysis
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.44, ALogP 4.35, HBA 4, HBD 1, PSA 75.71, QED 0.56