lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccccc1
InChIKey: HWDSXZLYIKESML-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: NXNRAECHCJZNRF-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.58, ALogP 3.64, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
InChIKey: DJGAAPFSPWAYTJ-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIKey: MVGSNCBCUWPVDA-MFOYZWKCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.42, ALogP 4.03, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): NCCC(=O)NCCc1c[nH]cn1
InChIKey: ANRUJJLGVODXIK-UHFFFAOYSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 182.23, ALogP -0.58, HBA 3, HBD 3, PSA 83.8, QED 0.57
Compound (SMILES): N#C/C(=C\c1cccnc1)c1nc2ccccc2[nH]1
InChIKey: FFRPRCXHZNQCIA-XYOKQWHBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccccn1)c1nc2ccccc2s1
InChIKey: GJGQVPXHUUNRPB-PKNBQFBNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.32, ALogP 3.76, HBA 4, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZODSPDOOCZZEIM-BBRMVZONSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.26, ALogP 4.48, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: ICQSHZWOSZQXQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.55, ALogP 4.69, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: AUKXWOYKKNDADD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
InChIKey: PCBPNOBJASOPBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.94, ALogP 4.62, HBA 5, HBD 2, PSA 72.48, QED 0.53
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
InChIKey: CAQLNQYCCKYWJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 543.72, ALogP 6.22, HBA 9, HBD 2, PSA 89.36, QED 0.22
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIKey: CLLDBMRRUZYRLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 561.71, ALogP 6.36, HBA 9, HBD 2, PSA 89.36, QED 0.21
Compound (SMILES): CCOc1ccccc1Oc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIKey: HXBMTVMACYGAGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 538.65, ALogP 5.69, HBA 8, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-HTVVRFAVSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: SXMPFVUTKBRPST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: HBUBKKRHXORPQB-FJFJXFQQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2nc(COc3ccc(-c4nnco4)cc3)no2)s1)C(F)(F)F
InChIKey: JVTOOESMFVITDU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 422.34, ALogP 4.17, HBA 9, HBD 0, PSA 104.14, QED 0.43
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccc(CN5CCOCC5)cc4)c3)cc12
InChIKey: AWZFCQRICMFIES-AATRIKPKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 3.32, HBA 5, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1
InChIKey: RLAJOHAIIACFAM-ZZXKWVIFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 401.47, ALogP 3.42, HBA 5, HBD 2, PSA 86.9, QED 0.5
Compound (SMILES): CS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: AQCULNMHTOBDQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HCT116 cells assessed as inhibition of alpha-tubulin deacetylation
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.3, ALogP 2.09, HBA 7, HBD 0, PSA 90.13, QED 0.79
Compound (SMILES): CCCS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: ANGRBZMMPDQGNC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HCT116 cells assessed as inhibition of alpha-tubulin deacetylation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.36, ALogP 2.87, HBA 7, HBD 0, PSA 90.13, QED 0.73
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2[C@H]1O
InChIKey: UADPGHINQMWEAG-FROQITRMSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2C1O
InChIKey: UADPGHINQMWEAG-CSKARUKUSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T cells measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): Cl.NC12CC3CC(CC(C3)C1)C2
InChIKey: WOLHOYHSEKDWQH-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: POJZIZBONPAWIV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human recombinant N-terminal His-6-tagged thrombin cleavable fused PYK2 catalytic domain (residues Pro-416 to Glu-692) expressed in Sf9 cells pre-incubated with enzyme for 1 h prior to the addition of 500 uM ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1
InChIKey: WUOUVVQREBRKTE-ZHACJKMWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-CKNDUULBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
InChIKey: MTZBBNMLMNBNJL-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 354.81, ALogP 2.56, HBA 4, HBD 3, PSA 109.49, QED 0.79
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BIPCJUYHEQBDLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 497.6, ALogP 5.54, HBA 5, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): Nc1nc2cc(Cl)ccc2o1
InChIKey: YGCODSQDUUUKIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 168.58, ALogP 2.06, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1
InChIKey: RMTYNAPTNBJHQI-LLDVTBCESA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.48, ALogP 2.17, HBA 4, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: OLCPVIMTGKFYJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.26, ALogP 2.69, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: RUEHEMMKOYGDGT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.2, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: SJMCNVUMRNUOKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.47, ALogP 3.75, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): COP(=S)(OC)SCn1nnc2ccccc2c1=O
InChIKey: CJJOSEISRRTUQB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.33, ALogP 2, HBA 8, HBD 0, PSA 66.24, QED 0.78
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cyclin B1/CDK1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc2c1=O
InChIKey: PRPSMPHMELIHFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Inverse agonist activity at mouse histamine H3 receptor overexpressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-QBPJDGROSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: CAUFYHKGKDJMQG-HZPDHXFCSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458.51, ALogP 3.04, HBA 7, HBD 3, PSA 99.25, QED 0.59
Compound (SMILES): COc1cccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c12
InChIKey: HVRHVFJBNXLKGN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: JWWBRTLPEUWQCU-OQECSOMKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.59, ALogP 4.33, HBA 4, HBD 2, PSA 72.46, QED 0.5
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
InChIKey: BPEWUONYVDABNZ-DZBHQSCQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.59, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIKey: MALGARLLWBWYQV-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): COc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: MUZZBBKURZZINE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F
InChIKey: OCUYCOQPRGFQEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of Csk
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 3.47, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NKGPJODWTZCHGF-KQYNXXCUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.3, ALogP -1.27, HBA 9, HBD 4, PSA 113.52, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: FMNQGVMNCNMWBE-LREOWRDNSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by Line-weaver Burk plot analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): COc1nccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: FJPDUNSHNPHJFS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.4, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-JOCHJYFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: LGNRWEUQQPIDQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 391.41, ALogP 3.47, HBA 6, HBD 2, PSA 98.94, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-SECBINFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: OQRZMLVFIJAOKO-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.37, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C[C@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-VIFPVBQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: CEBFXUYKCDHZEP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.33, ALogP 3.77, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: XYMSMXPTPHUKFO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.23, ALogP 2.24, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BMCXRYMMKLEOTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 463.58, ALogP 4.87, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: SGFRFQXFCIOQLN-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FYVHPADZKHBHBV-KCBOUSQHSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of human recombinant PTPepsilon
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 603.89, ALogP 7.96, HBA 3, HBD 3, PSA 86.63, QED 0.3
Compound (SMILES): CN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1)C(C)C
InChIKey: DFTFGLPAHCOAEP-TVSVWYSMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.73, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: KJEBULYHNRNJTE-DHZHZOJOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist 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 492.53, ALogP 4.28, HBA 8, HBD 1, PSA 117, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-GJZGRUSLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIKey: OPYGFNJSCUDTBT-PMLPCWDUSA-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 594.67, ALogP -0.59, HBA 11, HBD 2, PSA 182.48, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIKey: VCBGNDQGKNIBBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 522.48, ALogP 6.2, HBA 7, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIKey: WPGGHFDDFPHPOB-BBWFWOEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 2.97, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: JTZZSQYMACOLNN-VDWJNHBNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RNA-dependent RNA polymerase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 749.96, ALogP 5.25, HBA 10, HBD 2, PSA 156.89, QED 0.29
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccccc1
InChIKey: HWDSXZLYIKESML-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: NXNRAECHCJZNRF-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.58, ALogP 3.64, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
InChIKey: DJGAAPFSPWAYTJ-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIKey: MVGSNCBCUWPVDA-MFOYZWKCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.42, ALogP 4.03, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): NCCC(=O)NCCc1c[nH]cn1
InChIKey: ANRUJJLGVODXIK-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 182.23, ALogP -0.58, HBA 3, HBD 3, PSA 83.8, QED 0.57
Compound (SMILES): N#C/C(=C\c1cccnc1)c1nc2ccccc2[nH]1
InChIKey: FFRPRCXHZNQCIA-XYOKQWHBSA-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 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccccn1)c1nc2ccccc2s1
InChIKey: GJGQVPXHUUNRPB-PKNBQFBNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.32, ALogP 3.76, HBA 4, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZODSPDOOCZZEIM-BBRMVZONSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.26, ALogP 4.48, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: ICQSHZWOSZQXQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.55, ALogP 4.69, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: AUKXWOYKKNDADD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
InChIKey: CAQLNQYCCKYWJX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 543.72, ALogP 6.22, HBA 9, HBD 2, PSA 89.36, QED 0.22
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIKey: CLLDBMRRUZYRLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 561.71, ALogP 6.36, HBA 9, HBD 2, PSA 89.36, QED 0.21
Compound (SMILES): CCOc1ccccc1Oc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIKey: HXBMTVMACYGAGE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: Ki > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 538.65, ALogP 5.69, HBA 8, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-HTVVRFAVSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: SXMPFVUTKBRPST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: HBUBKKRHXORPQB-FJFJXFQQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2nc(COc3ccc(-c4nnco4)cc3)no2)s1)C(F)(F)F
InChIKey: JVTOOESMFVITDU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.34, ALogP 4.17, HBA 9, HBD 0, PSA 104.14, QED 0.43
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccc(CN5CCOCC5)cc4)c3)cc12
InChIKey: AWZFCQRICMFIES-AATRIKPKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.48, ALogP 3.32, HBA 5, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1
InChIKey: RLAJOHAIIACFAM-ZZXKWVIFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.47, ALogP 3.42, HBA 5, HBD 2, PSA 86.9, QED 0.5
Compound (SMILES): CS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: AQCULNMHTOBDQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.3, ALogP 2.09, HBA 7, HBD 0, PSA 90.13, QED 0.79
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2[C@H]1O
InChIKey: UADPGHINQMWEAG-FROQITRMSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Displacement of [3H]SUC from succinic acid binding site of gamma-hydroxybutyrate receptor in rat forebrain synaptic membranes
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2C1O
InChIKey: UADPGHINQMWEAG-CSKARUKUSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to recombinant human CaMK2alpha 6x hub domain (345 to 475 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): Cl.NC12CC3CC(CC(C3)C1)C2
InChIKey: WOLHOYHSEKDWQH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: POJZIZBONPAWIV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full-length C-terminal his-tagged human FAK pre-incubated with enzyme for 1 h prior to the addition of 500 uM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1
InChIKey: WUOUVVQREBRKTE-ZHACJKMWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-CKNDUULBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
InChIKey: MTZBBNMLMNBNJL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.81, ALogP 2.56, HBA 4, HBD 3, PSA 109.49, QED 0.79
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BIPCJUYHEQBDLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma receptor by cell based transient transfection assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.6, ALogP 5.54, HBA 5, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): Nc1nc2cc(Cl)ccc2o1
InChIKey: YGCODSQDUUUKIV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 168.58, ALogP 2.06, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1
InChIKey: RMTYNAPTNBJHQI-LLDVTBCESA-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 366.48, ALogP 2.17, HBA 4, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: OLCPVIMTGKFYJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.26, ALogP 2.69, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: RUEHEMMKOYGDGT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 296.2, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: SJMCNVUMRNUOKS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.47, ALogP 3.75, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Concanavalin-A (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P02866
Assay: Inhibition of Canavalia ensiformis concanavalin A binding to yeast mannan by ELLA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): COP(=S)(OC)SCn1nnc2ccccc2c1=O
InChIKey: CJJOSEISRRTUQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.33, ALogP 2, HBA 8, HBD 0, PSA 66.24, QED 0.78
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: Inhibition of Cyclin T/CDK9
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc2c1=O
InChIKey: PRPSMPHMELIHFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor by competitive binding assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-QBPJDGROSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: JWWBRTLPEUWQCU-OQECSOMKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.59, ALogP 4.33, HBA 4, HBD 2, PSA 72.46, QED 0.5