lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: MCLSRHURJNOKGH-QWYPLIDPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 582.1, ALogP 7.34, HBA 5, HBD 2, PSA 84.86, QED 0.07
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/C=C/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: NHZMLWWPTQXOCI-KFVALODYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 596.12, ALogP 7.73, HBA 5, HBD 2, PSA 84.86, QED 0.06
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccc(C)cc3)cc2)cc1)C(=O)O
InChIKey: HIPZCDIBYWMBCR-PDHZJVROSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 561.68, ALogP 7, HBA 5, HBD 2, PSA 84.86, QED 0.07
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIKey: OKMUEACCCPINBF-QWYPLIDPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 615.65, ALogP 7.71, HBA 5, HBD 2, PSA 84.86, QED 0.07
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIKey: FBXZVOSCSVRFCH-KFVALODYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 629.68, ALogP 8.1, HBA 5, HBD 2, PSA 84.86, QED 0.06
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: WKJKSKFBPGNRMY-ZUNIDJIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 549.63, ALogP 6.93, HBA 7, HBD 2, PSA 109.58, QED 0.08
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: NWKLMPPRHKWFNB-PSLOTRKISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 563.65, ALogP 7.32, HBA 7, HBD 2, PSA 109.58, QED 0.07
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/N=N/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: OVZLYMORBGOYBX-NMBMJBOLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 584.07, ALogP 7.59, HBA 7, HBD 2, PSA 109.58, QED 0.07
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/N=N/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: NTMVQYZTJNBEGH-BNCQODIISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 598.1, ALogP 7.98, HBA 7, HBD 2, PSA 109.58, QED 0.06
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1)C(=O)O
InChIKey: KQXVSKMGILMCIA-VLVCJLCASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 608.65, ALogP 7.23, HBA 9, HBD 2, PSA 152.72, QED 0.03
Compound (SMILES): CC(=O)/C=C(\C)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: INGAFLWRLOIMIO-HJHDXWHGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.58, ALogP 5.39, HBA 5, HBD 2, PSA 84.86, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: MZQFEUCJXMACCJ-SDHXDSNUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.62, ALogP 6.14, HBA 4, HBD 2, PSA 84.86, QED 0.12
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-]
InChIKey: HVFMZQWDMHJYLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.84, ALogP 4.36, HBA 9, HBD 1, PSA 117.23, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-]
InChIKey: MPLVHKDDFCZIJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.86, ALogP 4.75, HBA 9, HBD 1, PSA 117.23, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1C/C=C\C[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: IADBAPJHJXBZHX-XPUURIDESA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1532.74
Compound (SMILES): C=C(C)Cn1c2ccc(NC(=O)NCc3ccccc3)cc2c(=O)n1C
InChIKey: PWJDLZDNHNIRND-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69506 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 350.42, ALogP 3.24, HBA 4, HBD 2, PSA 68.06, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)C3CCCCC3)c2)c1
InChIKey: LJWGSFKDYZTECH-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 336.44, ALogP 4.77, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: JGIMFQGUDSIQEA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.53, ALogP 6.53, HBA 4, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2O)CC1
InChIKey: GKUYUHNWUPCTPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage fluorescence-based cell-based dose response assay for antagonists of kappa opioid receptor 1 (OPRK1).   (Class of assay: confirmatory) 
Measurement: IC50  410 nM (pChEMBL 6.38700008392334)
Descriptors: MW 419.52, ALogP 2.22, HBA 8, HBD 2, PSA 100.99, QED 0.68
Compound (SMILES): COc1c(F)cccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: GEBUMAFBUKDPJZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 378.4, ALogP 4.65, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1
InChIKey: WYEAORYGKBQIID-XQKNLLDYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 47280 nM (pChEMBL 4.329999923706055)
Descriptors: MW 464.61, ALogP 4.08, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): CC(C(=O)Nc1cc(Cl)ccn1)N(c1ccccc1Cl)S(C)(=O)=O
InChIKey: QDHRWZCSOMUESB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 388.28, ALogP 3.18, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1
InChIKey: YBGZDTIWKVFICR-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.4, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): O=C(N1CCC2(CC1)OCc1ccccc12)N(CC1CC1)c1ccccc1
InChIKey: SBUIRONVGMZEBJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  19989 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.47, ALogP 4.54, HBA 2, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: HHSBLVBMFAIAGV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.5, ALogP 6.28, HBA 4, HBD 1, PSA 50.7, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncccc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1
InChIKey: VBRCKPKMCLIBHG-YRNRMSPPSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 463.56, ALogP 1.63, HBA 7, HBD 1, PSA 109.27, QED 0.66
Compound (SMILES): O=Cc1ccc(F)cc1
InChIKey: UOQXIWFBQSVDPP-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 124.11, ALogP 1.64, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: RBCPBVNYTIFDIR-RIYZIHGNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@@H]2CO)c1
InChIKey: LCDYMEUQTYZOBC-VSKRKVRLSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 403.48, ALogP 2.64, HBA 4, HBD 1, PSA 84.64, QED 0.83
Compound (SMILES): C(=C/c1ccc([C@H]2[C@H]3CNC[C@@H]2N3Cc2ccccn2)cc1)\c1ccccc1
InChIKey: KZMQAQRVOGOYSS-IFZJLCOISA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 41920 nM (pChEMBL 4.380000114440918)
Descriptors: MW 367.5, ALogP 4.19, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Nc1[nH]c(C(=O)c2ccc(Br)cc2)c(-c2ccccn2)c1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: WOPLFGSURRTEMY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 528.41, ALogP 5.11, HBA 4, HBD 4, PSA 116.66, QED 0.22
Compound (SMILES): CN(C)c1cc(NC(=O)c2ccccc2)ncn1
InChIKey: XODVLKHDRRLFKJ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 242.28, ALogP 1.79, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: CUKMGFUQXZUIRT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69562 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 447.39, ALogP 4.88, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: TWJGQZBSEMDPQP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 1 to 100 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 455.73, ALogP 4.44, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): [O-][n+]1onc2c1CCc1c-2nn(-c2ccccc2)[n+]1[O-]
InChIKey: UNTHDOIODWQVPI-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_DryPowder_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 22860 nM (pChEMBL 4.639999866485596)
Descriptors: MW 271.24, ALogP -0.11, HBA 6, HBD 0, PSA 97.73, QED 0.45
Compound (SMILES): COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1
InChIKey: LFEIONKODBOYFX-RRPUWOKSSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.55, ALogP 3, HBA 6, HBD 3, PSA 118.23, QED 0.49
Compound (SMILES): Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: QXYMVUZOGFVPGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 199.12, ALogP 0.79, HBA 6, HBD 2, PSA 132.53, QED 0.31
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2nc[nH]c2n1
InChIKey: CGSMWZPSTDEJQI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.52, ALogP 5.82, HBA 5, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncccc2C1=O
InChIKey: NRROUBVQXDZXAM-FCEWJHQRSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 412.49, ALogP 2.47, HBA 5, HBD 2, PSA 95, QED 0.79
Compound (SMILES): CCCCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCSCC3)cc2)cs1
InChIKey: NXORADBDPURJNI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  713 nM (pChEMBL 6.146999835968018)
Descriptors: MW 425.6, ALogP 3.68, HBA 6, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)C3CCCC3)n2)cc1
InChIKey: LRBWSYZUQHHHSI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 379.51, ALogP 3.19, HBA 5, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCc1ccccc1)C[C@@H](C)[C@H](OC)CN(C)C2=O
InChIKey: LFNIRAIRWDCZQU-IPVFLDMMSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.64, ALogP 3.32, HBA 6, HBD 1, PSA 80.34, QED 0.63
Compound (SMILES): CCn1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)cn1
InChIKey: PBAYHIJDQJDJQT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 400.52, ALogP 3.09, HBA 6, HBD 1, PSA 68.62, QED 0.74
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: BVHFEGZKDGKGSM-YYDJUVGSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.57, ALogP 3.49, HBA 5, HBD 1, PSA 109.74, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(NC(=O)c2cccc(C)c2)ccc1F
InChIKey: GYKCDMXNMNHDJA-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.4, ALogP 4.65, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 477.44, ALogP 3.53, HBA 5, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(N3CCCCC3)ncn2)cc1
InChIKey: LIJSBGIKXVYITQ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 307.36, ALogP 2.59, HBA 5, HBD 1, PSA 81.91, QED 0.94
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCC(C)CC2)CC1
InChIKey: DRRFYFNTLGUXFK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50  18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 410.36, ALogP 3.77, HBA 5, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): Cc1ccccc1CN1[C@@H](C)[C@H](c2ccccc2)Oc2cccc(NCC(C)C)c2S1(=O)=O
InChIKey: JNJFGPBMJSRAAW-HFZDXXHNSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 23310 nM (pChEMBL 4.630000114440918)
Descriptors: MW 464.63, ALogP 5.78, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIKey: TUMSWNFXCBTFCZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69504 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 472.61, ALogP 5.27, HBA 6, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C)c1
InChIKey: NRAKDKOUOMUVLG-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC=CC(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-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 203.28, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nnn[nH]2)cc1
InChIKey: XGQQSJMKAJKQQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 385.48, ALogP 4.37, HBA 6, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NCCN2CCCC2)cc1OC1CCN(C(C)C)CC1
InChIKey: SPMOQRPMRIAJPS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 389.54, ALogP 2.77, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(C)C1
InChIKey: XZXXLPIPCBQIPA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  75 nM (pChEMBL 7.125)
Descriptors: MW 410.36, ALogP 3.77, HBA 5, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): COC(=O)c1sccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: KPNSIWSSXDRAPW-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 342.35, ALogP 2.24, HBA 7, HBD 1, PSA 115.61, QED 0.51
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc(O)c(Cl)c2)CC1
InChIKey: RPMDZCDHJZIPPJ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of ERP57 (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.92, ALogP 4.3, HBA 5, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): C[C@H]1COc2c3ccc(I)cc3nn21
InChIKey: WXEAUHXARNLYSO-LURJTMIESA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 3611 nM (pChEMBL 5.440000057220459)
Descriptors: MW 300.1, ALogP 2.59, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: LTIWIEGXHDBNCE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  19312 nM (pChEMBL 4.714000225067139)
Descriptors: MW 437.89, ALogP 5.41, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: YMXPNJJBXVCKAD-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 390.44, ALogP 4.6, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(OC)cc1
InChIKey: RNFKFCUIXFKGRA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 389.92, ALogP 5.36, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): Oc1ccc(Sc2ccc(O)cc2)cc1
InChIKey: VWGKEVWFBOUAND-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 218.28, ALogP 3.25, HBA 3, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): Cc1cccc(N)c1N
InChIKey: AXNUJYHFQHQZBE-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 8500000 nM (pChEMBL 2.069999933242798)
Descriptors: MW 122.17, ALogP 1.16, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): O=C(C1CCN(c2ccc(Cl)cn2)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: KFYLIVATYVZBDM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.34, ALogP 5.05, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Affinity Phenotypic Cellular interaction (Inhibition of TNF release (in LPS stimulated human macrophages derived from PBMC)) EUB0000217b KDM6A/UTX
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NCCO)CC1
InChIKey: PRUVRNXXJNJMFP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 358.24, ALogP 1.18, HBA 6, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): COc1cccc(Cn2c(=O)c3c(n4nnnc24)-c2ccccc2CC32CCCC2)c1.O=CO
InChIKey: MXFYHAUAUVJSMP-UHFFFAOYSA-N
Target: Bcl-2-like protein 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O43521
Assay: PubChem BioAssay. SAR analysis of selective Bcl-B inhibitors using fluorescence polarization assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 984.8 nM (pChEMBL 6.010000228881836)
Descriptors: MW 413.48, ALogP 3.38, HBA 7, HBD 0, PSA 74.31, QED 0.51
Compound (SMILES): Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: HOYRZHJJAHRMLL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 198.13, ALogP 1.52, HBA 5, HBD 1, PSA 106.51, QED 0.57
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1cccc(F)c1
InChIKey: VWGBBYMONFUIJU-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 300.34, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(O)C1
InChIKey: AJYHHWYDOWTOKZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  16.4 nM (pChEMBL 7.784999847412109)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): COC(=O)[C@]12C[C@H](CC(=O)NCCC(C)C)C(=O)N(Cc3cccc4ccccc34)C1=C[C@H](C(C)C)O[C@@H]2C1CC1
InChIKey: HEDYJXFGEFCOFQ-WDQYGXBDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69488 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 560.74, ALogP 5.62, HBA 5, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(c(NCc3ccc(-c4cccnc4)cc3)n1)CCC2
InChIKey: MYVXJHJCBXQWBE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.56, ALogP 6.43, HBA 4, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: SZAZAJZZZUXHLA-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.46, ALogP 3.3, HBA 6, HBD 1, PSA 105.4, QED 0.67
Compound (SMILES): Cc1ccc(N2C(=O)C=CC2=O)c(Br)c1
InChIKey: DHXYZCLBPGJGGL-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase.   (Class of assay: confirmatory) 
Measurement: IC50  33350 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 266.09, ALogP 2.19, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1
InChIKey: DHFYMYKOVLGPGL-NOMHHCBYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 = 22750 nM (pChEMBL 4.639999866485596)
Descriptors: MW 566.7, ALogP 4.19, HBA 6, HBD 4, PSA 131.44, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)N4CCCC(CO)C4)ccc3c2)cc1OC
InChIKey: QFOLWXLXCQGPGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  2611.1 nM (pChEMBL 5.583000183105469)
Descriptors: MW 405.49, ALogP 4.37, HBA 4, HBD 1, PSA 59, QED 0.68
Compound (SMILES): CC(C)CNc1cc(NC(=O)c2cccc(F)c2)ncn1
InChIKey: KVKMUJBJBHYMFN-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 288.33, ALogP 2.94, HBA 4, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): Nc1nc2ccc(Cl)cc2cc1C(=O)NCCCN1CCOCC1
InChIKey: SRPMZCQLVGUQPY-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 28269 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.83, ALogP 1.92, HBA 5, HBD 2, PSA 80.48, QED 0.81
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse BMDM assessed as reduction in NLRP3 inflammasome-induced IL-1beta production preincubated for 30 mins followed by NLRP3 stimulation with ATP by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]3C3CC3)N(Cc3ccc(Cl)cc3Cl)C2=O)CC1
InChIKey: LIUDOJGZIULXOM-MQPUOXMMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 650.6, ALogP 4.91, HBA 7, HBD 0, PSA 105.69, QED 0.37
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1cccc2ccccc12
InChIKey: LDYYSSFAGDBXEY-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 332.41, ALogP 3.87, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCC(F)(F)F)c1ccccc1Cl
InChIKey: FIDFSQJOFAHHTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 344.74, ALogP 1.78, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2csc(NC(=O)C3CCCCC3)n2)cc1
InChIKey: VJSMSSMDKQDBIM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  2930 nM (pChEMBL 5.5329999923706055)
Descriptors: MW 421.59, ALogP 4.36, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1N2C(=O)C1CC1
InChIKey: AAKCGZKQDJUETC-RNRWZERJSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 473.57, ALogP 2.45, HBA 5, HBD 2, PSA 91.64, QED 0.65
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: LXMAXNSDXZVTOJ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  220 nM (pChEMBL 6.6579999923706055)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): O=C(c1ccc2cc(-c3ccccc3OCc3ccccc3)ccc2c1)N1CCCC(CO)C1
InChIKey: PGHJRRKDFMRZFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  9345.2 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 451.57, ALogP 5.93, HBA 3, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIKey: ISMGZXXGNKTCRO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N[C@H](C)C2CCCCC2)CC1
InChIKey: WISMZBLXRNLYNT-CQSZACIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 424.38, ALogP 4.16, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(F)c2c(O)[nH]nc12
InChIKey: OFIAUUASJYEPBK-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 197.12, ALogP 1.32, HBA 4, HBD 2, PSA 92.05, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: RMWIZNIJLZVOCX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  225 nM (pChEMBL 6.6479997634887695)
Descriptors: MW 378.4, ALogP 4.65, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(c1ccc(C#Cc2ccc3c(c2)OCO3)cc1)N1CCCC(CO)C1
InChIKey: GHSZCPJVZLXXLE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  7264.96 nM (pChEMBL 5.138999938964844)
Descriptors: MW 363.41, ALogP 2.66, HBA 4, HBD 1, PSA 59, QED 0.83
Compound (SMILES): CCCCNc1cc(NC(=O)c2ccccc2)ncn1
InChIKey: ICCQVMBITVQOST-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 270.34, ALogP 2.94, HBA 4, HBD 2, PSA 66.91, QED 0.79
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: WQTCBZWAGOITIP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  4520 nM (pChEMBL 5.34499979019165)
Descriptors: MW 381.48, ALogP 2.18, HBA 6, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccc(C(=O)c3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: NKLPUAPTMASLLR-ULJVLRHISA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using nucleosome as substrate incubated for 1 hr in presence of [3H]-SAM by liquid scintillation counting method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 517.55, ALogP -0.06, HBA 11, HBD 5, PSA 191.5, QED 0.2
Compound (SMILES): COc1ccc(N(CC2CC2)C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1
InChIKey: VXFSSENNPHFGMY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  2780 nM (pChEMBL 5.556000232696533)
Descriptors: MW 435.36, ALogP 4.56, HBA 4, HBD 0, PSA 48.91, QED 0.69
Compound (SMILES): N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIKey: WTZFBWVKOMDLRB-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.42, ALogP 2.87, HBA 3, HBD 2, PSA 81.99, QED 0.87
Compound (SMILES): COC(=O)c1cccnc1N1CCC(NC2CCCCC2)C(O)C1
InChIKey: AJNIGLAHOWKSPB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 333.43, ALogP 1.73, HBA 6, HBD 2, PSA 74.69, QED 0.82