lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(NCCO)c3cc(Cl)ccc3n2)CC1
InChIKey: BQFFJFYYLYTLCC-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 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.81, ALogP 1.44, HBA 6, HBD 2, PSA 64.52, QED 0.89
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: VGZSUPCWNCWDAN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.4, ALogP 2.21, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21.[Na+].[Na+]
InChIKey: GHAFORRTMVIXHS-UHFFFAOYSA-L
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in OATP-C-expressing HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 794.04, ALogP 5.1, HBA 8, HBD 4, PSA 175.5, QED 0.12
Compound (SMILES): N#Cc1cc(Br)c(O)c(Br)c1
InChIKey: UPMXNNIRAGDFEH-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as apparent dissociation constant by tryptophan fluorescence quenching assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 276.92, ALogP 2.79, HBA 2, HBD 1, PSA 44.02, QED 0.79
Compound (SMILES): CN[C@@H](C)[C@@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WCBMZHEXSA-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 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
InChIKey: FMTDIUIBLCQGJB-SEYHBJAFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: ROXRILBFJQYPNZ-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 549.32, ALogP 1.26, HBA 5, HBD 6, PSA 182.13, QED 0.16
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3cc(C(=O)O)c(O)c(-c4ccco4)c3)cc2)cc(-c2ccco2)c1O
InChIKey: AORZNOBBYQUISM-WGDLNXRISA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of PTP SHP1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 534.52, ALogP 7.36, HBA 6, HBD 4, PSA 141.34, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: JSDRRTOADPPCHY-HSQYWUDLSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 438.52, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CN1CCN(c2nc(NCc3ccoc3)c3cc(Cl)ccc3n2)CC1
InChIKey: VCADIWSEVTZZOR-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 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.85, ALogP 3.24, HBA 6, HBD 1, PSA 57.43, QED 0.77
Compound (SMILES): CN1CCN(c2nc(NCc3cccs3)c3cc(Cl)ccc3n2)CC1
InChIKey: OLJSGKYQYTWQNJ-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 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 373.91, ALogP 3.71, HBA 6, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1c(F)cccc1F
InChIKey: BWBKKFRRYWSYQR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to human vasopressin V2 receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.5, ALogP 5.58, HBA 2, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: BQJLVCYAYCTTKJ-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-based assay
Measurement: Ki = 0.194 nM (pChEMBL 9.710000038146973)
Descriptors: MW 441.41, ALogP 0.8, HBA 5, HBD 6, PSA 182.13, QED 0.24
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human recombinant adrenergic beta-1 receptor expressed in Rex16 cells
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCC(C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: UULSXYSSHHRCQK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.31, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O
InChIKey: NFDQYBUVHVRNNY-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 359.98 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.35, ALogP 0.16, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)O
InChIKey: IWEDIXLBFLAXBO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 221.04, ALogP 2.7, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1
InChIKey: ZEZPDHKACVMMCD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.61, ALogP 4.59, HBA 5, HBD 1, PSA 39.99, QED 0.57
Compound (SMILES): NC(=O)NCCC[C@H](N)C(=O)O
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.19, ALogP -1.15, HBA 3, HBD 4, PSA 118.44, QED 0.39
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3cc(Br)c(O)c(C(=O)O)c3)cc2)cc(Br)c1O
InChIKey: NVUBHLNZUHLJCB-KQQUZDAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of PTP SHP1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 560.19, ALogP 6.36, HBA 4, HBD 4, PSA 115.06, QED 0.26
Compound (SMILES): CCCCCCCCS(=O)(=O)F
InChIKey: HMRWGKIZOBXNRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in mouse brain
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 196.29, ALogP 2.65, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(CN(CCO)CCO)cc(C(C)(C)C)c1O
InChIKey: WUXCIWVRVOPALZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.48, ALogP 2.77, HBA 4, HBD 3, PSA 63.93, QED 0.75
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OBZHEBDUNPOCJG-WBXJDKIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Ability to convert [3H]cortisol to the tritium labeled cortisone in the presence of human 11 beta hydroxysteroid dehydrogenase type 2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: OGPWIDANBSLJPC-RFPWEZLHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.46, ALogP 2.73, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: RBOXVHNMENFORY-DNJOTXNNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 1.73, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): O=C1CSC(=S)N1c1ccc(O)cc1
InChIKey: YUUFJQSSWHKSBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.29, ALogP 1.76, HBA 4, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1cccc(/C=C\I)c1)N2
InChIKey: MBCIBUXZJAIISR-VURMDHGXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in human HEK293 cells
Measurement: Ki = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1cccc(/C=C\Br)c1)N2
InChIKey: SPQWIGAZLYFACO-SREVYHEPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in human HEK293 cells
Measurement: Ki = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 382.27, ALogP 3.79, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O
InChIKey: DFGNDJBYANKHIO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 310.35, ALogP 2.7, HBA 3, HBD 3, PSA 88.34, QED 0.65
Compound (SMILES): COc1cc(/C=C/c2cc(Br)c(O)c(C(=O)O)c2)ccc1/C=C/c1cc(Br)c(O)c(C(=O)O)c1
InChIKey: MCZWNHZDPNIGCS-QGZVWANCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of PTP SHP1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 590.22, ALogP 6.37, HBA 5, HBD 4, PSA 124.29, QED 0.24
Compound (SMILES): COc1cc(/C=C/c2cc(C(=O)O)c(O)c(-c3ccco3)c2)ccc1/C=C/c1cc(C(=O)O)c(O)c(-c2ccco2)c1
InChIKey: LWSNCRFHOHTPEU-RXUIJTJXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of PTP SHP1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 564.55, ALogP 7.36, HBA 7, HBD 4, PSA 150.57, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCP(=O)(F)OC
InChIKey: IRQAGEYFWAZZPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in mouse brain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.55, ALogP 8.84, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CCCCCCCCCCCCP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: UYTVZWJJIVBXBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in mouse brain
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.79, ALogP 8.57, HBA 4, HBD 0, PSA 48.42, QED 0.15
Compound (SMILES): CCCCCCCCCCCCP(=O)(OCC)Oc1ccc(C#N)cc1
InChIKey: FHIBETIKXBGJPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in mouse brain
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.48, ALogP 7.09, HBA 4, HBD 0, PSA 59.32, QED 0.24
Compound (SMILES): CCCCCCCCCCCCP(=O)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C
InChIKey: VZXZHBVWVCMVBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in mouse brain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.5, ALogP 7.51, HBA 5, HBD 0, PSA 78.67, QED 0.12
Compound (SMILES): Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: NNACHAUCXXVJSP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in isolated guinea pig ileum
Measurement: Kd = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: WROHEWWOCPRMIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIKey: AOCCBINRVIKJHY-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 257.26, ALogP 0.81, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): OCC(S)CS
InChIKey: WQABCVAJNWAXTE-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 124.23, ALogP 0.21, HBA 3, HBD 3, PSA 20.23, QED 0.45
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1cccc(/C=C\I)c1)N2
InChIKey: CYHDCZGFQGQXJH-CLFYSBASSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in human HEK293 cells
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443.3, ALogP 4.22, HBA 3, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1cccc(/C=C\Br)c1)N2
InChIKey: VKZWZSZGPDLBNV-FPLPWBNLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in human HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.3, ALogP 4.18, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1cccc(/C=C/I)c1)N2
InChIKey: MBCIBUXZJAIISR-SOFGYWHQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET transfected in human HEK293 cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): NCCc1c[nH]c2c(OCc3ccccc3)cccc12
InChIKey: JOYGWYISRWPUIM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of menthol-induced 45calcium influx treated 5 mins before menthol challenge measured after 5 mins
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)co1
InChIKey: TYMJNKSRBQAFFG-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1O
InChIKey: AEICYOGNGQXPJB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: OTMOUPHCTWPNSL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 334.52, ALogP 4.6, HBA 5, HBD 0, PSA 57.65, QED 0.56
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
InChIKey: ZOCLVGHDXBVATF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant GST-tagged KDM5A PHD3 (1601 to 1660 residues) (unknown origin) using biotin-H3K4me3 ( 1 to 14 residues) peptide substrate by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 589.21, ALogP 5.55, HBA 4, HBD 1, PSA 65.46, QED 0.28
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChIKey: UQLLWWBDSUHNEB-CZUORRHYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 0.48, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccncc2)co1
InChIKey: BOPKKKHUCAPEJT-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: UJGLCAJZAMDFHN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1O
InChIKey: LIPWVXLUWLNIBY-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.23, ALogP 4.68, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1
InChIKey: VXOKDLACQICQFA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.025 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 617.26, ALogP 6.2, HBA 4, HBD 1, PSA 51.47, QED 0.17
Compound (SMILES): O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChIKey: DYAIAHUQIPBDIP-AXAPSJFSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.58, ALogP -0.92, HBA 12, HBD 4, PSA 204.91, QED 0.17
Compound (SMILES): CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1
InChIKey: OOSUDWRRWZVFEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.67, ALogP 5.37, HBA 5, HBD 1, PSA 39.99, QED 0.5
Compound (SMILES): N#Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: IGDLMZPDBOKHRJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(C(F)(F)F)co1
InChIKey: NLMTVNHTMJTYAC-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.33, ALogP 5.07, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(Cl)cc1
InChIKey: PAYUZNASXZTNFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.76, ALogP 3.77, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CSC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIKey: CEGIKIXYDFDYDN-RXDXJJGDSA-N
Target: S-methyl-5'-thioinosine phosphorylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 /JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HZK1
Assay: Inhibition Assay: Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM phosphate, pH 7.4, 2 mM MTI, 5 mM DTT, 0.5 unit of xanthine oxidase and variable inhibitor concentration. Inhibitors were present at >10 times the enzyme concentration. Assays for MTA inhibition used 200 μM MTI. Controls having no enzyme and no inhibitor were included in all of the inhibition assays. Slow-onset inhibitors display a second phase of tighter binding after reaching a thermodynamic equilibrium with the enzyme. The equilibrium constant for the second binding phase is indicated as Ki*.
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 296.35, ALogP -0.65, HBA 6, HBD 5, PSA 114.03, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: RILVLBFFRDXSEY-JMGFVUJMSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to human PNP His257Gly mutant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.42, ALogP 0.78, HBA 6, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIKey: DBPWKRQKYPFTJB-ZJUUUORDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to human PNP His257Gly mutant
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 294.38, ALogP 0.41, HBA 5, HBD 3, PSA 85.01, QED 0.76
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-UEKVPHQBSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake (pH6.0) in SKPT cells
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChIKey: UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.43, ALogP -0.05, HBA 8, HBD 4, PSA 162.92, QED 0.37
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: CYEIOVYZTVJICS-SZPZYZBQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 501.65, ALogP 4.79, HBA 5, HBD 2, PSA 60.5, QED 0.51
Compound (SMILES): C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: KGOGIJXNFVIMTA-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 438.59, ALogP 3.66, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1Cc1ccccc1
InChIKey: RRKVXVLDSGQSKX-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.97, HBA 4, HBD 1, PSA 76.11, QED 0.9
Compound (SMILES): CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1ccccc1)C2
InChIKey: XPUAIYQLZQFQRL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 2.75, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: IUQURQCHOSRPJM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 553.67, ALogP 3.09, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): Nc1nc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
InChIKey: KBIDJCVAURJXFG-PVEDRDFWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constant for enzyme-inhibitor-substrate complex formation
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 281.27, ALogP -2.44, HBA 7, HBD 7, PSA 160.28, QED 0.32
Compound (SMILES): O=c1[nH]cnc2c([C@H]3N[C@@H](CO)[C@H](O)[C@@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-LBHYJYKWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constant for enzyme-inhibitor-substrate complex formation
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@@H](CO)[C@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-DTWKUNHWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum purine nucleoside phosphorylase by xanthine-oxidase coupled assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): COc1ccc(C(OCCNCc2ccc(F)c(O)c2F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VXXIFIVVSIXQML-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 535.59, ALogP 5.79, HBA 6, HBD 2, PSA 69.18, QED 0.18
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: HXXABQAEGBRHAX-BGYRXZFFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 438.59, ALogP 3.65, HBA 4, HBD 2, PSA 47.61, QED 0.72
Compound (SMILES): COc1ccc(/C(C)=C/c2cc(O)cc(O)c2)cc1
InChIKey: UWAUANOAMSDSNK-YRNVUSSQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.3, ALogP 3.67, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): NC(C(=O)O)C(OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): CCC[C@H](N)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: GLJZTHKUTGOBFU-LIIHMFIASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.54, ALogP 3.22, HBA 4, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-RTBURBONSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): O=C(O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: IQGHPUPMOUUHPP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 by fluorogenic substrate assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.39, ALogP 1.95, HBA 4, HBD 3, PSA 120.77, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)OCC(=O)c3ccccc3)ccc21
InChIKey: ZQZUYCOCZVCTIC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.4, ALogP 2.05, HBA 5, HBD 0, PSA 80.75, QED 0.6
Compound (SMILES): O=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1
InChIKey: RLJYCZREXIWYAI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.37, ALogP 1.95, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1
InChIKey: VVMRGJMCVMMCMT-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.4, ALogP 2.53, HBA 6, HBD 2, PSA 93.21, QED 0.85
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC)C1
InChIKey: WJHMSNNJLVHLAU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 2.58, HBA 8, HBD 0, PSA 105.41, QED 0.69
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1
InChIKey: AQWLITYTSYRLNQ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.48, ALogP 4.04, HBA 5, HBD 0, PSA 36.69, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(-c3nnc(S)o3)cc12
InChIKey: YNKDEHKXKOAEBW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.4, ALogP 3.73, HBA 7, HBD 1, PSA 56.74, QED 0.57
Compound (SMILES): Oc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1
InChIKey: UMPJRGAFFRSXRX-MHWRWJLKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.39, ALogP 4.93, HBA 4, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: NGNALWDRPKNJGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1OC
InChIKey: WHKSEHKYYXHCTA-ONEGZZNKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Mechanism based inhibition of human cytochrome P450 1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 272.3, ALogP 3.29, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): C/C(=C\c1cc(O)cc(O)c1)c1ccc(O)cc1
InChIKey: VGFHSGPMFRAPBJ-UXBLZVDNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 242.27, ALogP 3.36, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JIDCQMLFDUZVGM-LNWSHRPOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity towards Human immunodeficiency virus-1 protease
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 908.15, ALogP 3.23, HBA 9, HBD 9, PSA 289.21, QED 0.05
Compound (SMILES): CCN(CC)CC.CN1C(=O)/C(=C2/C=Cc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: LJIWTQZYGOAIKX-IERUDJENSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 396.52, ALogP 2.5, HBA 6, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)c(OC)c1
InChIKey: OASXKSSRDUUVRV-NHDPSOOVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.58, ALogP 2.8, HBA 8, HBD 0, PSA 74.82, QED 0.58
Compound (SMILES): CCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S
InChIKey: HLIACYSTIJITSD-CMDGGOBGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 252.36, ALogP 2.09, HBA 4, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1
InChIKey: DIPCWZOATLQURP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.38, ALogP 4.25, HBA 8, HBD 1, PSA 82.3, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccccc4C)n3)c(OC)n2)cc1
InChIKey: NIYQMYRMPIYCDM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 4.79, HBA 6, HBD 0, PSA 70.27, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F
InChIKey: PYFRREJCFXFNRR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin) using bupropion substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.42, ALogP 3.23, HBA 4, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CCCCCCCCCCCCNCc1ccccc1O
InChIKey: UZCNFBQYJDZBRH-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 291.48, ALogP 5.4, HBA 2, HBD 2, PSA 32.26, QED 0.48
Compound (SMILES): CCCCCCCCCCCCNCc1cccc(O)c1
InChIKey: NWEAUIOBGAAMKG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 291.48, ALogP 5.4, HBA 2, HBD 2, PSA 32.26, QED 0.48
Compound (SMILES): CCCCCCCCCCCCNCc1ccc(OC)c(O)c1
InChIKey: JDKPVYCGWSWPHW-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.5, ALogP 5.41, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): Oc1ccccc1CNCCC=C(c1ccccc1)c1ccccc1
InChIKey: XAVMYJCDXCOICA-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 329.44, ALogP 5, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1
InChIKey: CBPIQQDZRVMUPW-ZHACJKMWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.27, ALogP 4.97, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): C/C(=C\c1ccc(O)cc1)c1cc(O)cc(O)c1
InChIKey: YYHFBBQMCXAWJV-UXBLZVDNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 242.27, ALogP 3.36, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1
InChIKey: ABKBSWVRNXDREE-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: RZKDEGZIFSJVNA-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: RZKDEGZIFSJVNA-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 424.56, ALogP 3.27, HBA 4, HBD 2, PSA 47.61, QED 0.75
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CC(=O)O)CC4)cc3)ncc2c1=O
InChIKey: DZGGGZSDTNTLQN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by fluorescence polarization competition immunoassay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 568.63, ALogP 3.57, HBA 9, HBD 3, PSA 138.68, QED 0.27
Compound (SMILES): O=c1[nH]cnc2c([C@@H](CO)NC(CO)CO)c[nH]c12
InChIKey: ILZZOWHQKQXYCL-MRVPVSSYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 268.27, ALogP -1.77, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CNC(CO)(CO)CO)c[nH]c12
InChIKey: UJESFEKRDYMZED-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 268.27, ALogP -1.94, HBA 6, HBD 6, PSA 134.26, QED 0.36