lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@@H]2OC3(C=CC(=O)C=C3)O[C@H]2Cc2ccc(OC)cc2)cc1
InChIKey: MMDQHHLSZSNONR-GOTSBHOMSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  148.51 nM (pChEMBL 6.828000068664551)
Descriptors: MW 392.45, ALogP 3.66, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: DXBQZFDFJNZGPE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 385.51, ALogP 4.56, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: BPHIQLDYQVFHPF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.63, ALogP 3.49, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): CCOc1ccc(CCOc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1OCC
InChIKey: VZQOQDSFXKKWKJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.92, ALogP 4.61, HBA 6, HBD 0, PSA 62.58, QED 0.5
Compound (SMILES): Cn1c(=O)c2nc(CCCCCCCCc3nc4ccccc4[nH]3)[nH]c2n(C)c1=O
InChIKey: YROFFLLIXZJIPV-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 7499 nM (pChEMBL 5.119999885559082)
Descriptors: MW 408.51, ALogP 2.96, HBA 6, HBD 2, PSA 101.36, QED 0.42
Compound (SMILES): COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c(OC)c1
InChIKey: KGXVFKLVFKBFRR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9070 nM (pChEMBL 5.041999816894531)
Descriptors: MW 514.52, ALogP 3.95, HBA 9, HBD 3, PSA 169.46, QED 0.21
Compound (SMILES): COS(=O)(=O)[O-].COc1cc2c[n+](C)c3c4ccccc4ccc3c2cc1OC
InChIKey: OWMCHFVIBIRFBU-UHFFFAOYSA-M
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  60540 nM (pChEMBL 4.2179999351501465)
Descriptors: MW 304.37, ALogP 3.99, HBA 2, HBD 0, PSA 22.34, QED 0.41
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc3c(c2)CCC3)N(C)C)cc1
InChIKey: VJJBQYIRWRXQLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 338.45, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Fc1ccc2cnc(C3=CCCCC3)cc2c1
InChIKey: QPJGOQQWNJSXRG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 227.28, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): Clc1ccc(OCCOc2ccc(Br)nc2Br)c(Cl)c1
InChIKey: KMGUBUXDNOMSRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 2 (S1P2) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.93, ALogP 5.37, HBA 3, HBD 0, PSA 31.35, QED 0.46
Compound (SMILES): Cc1ccc(-n2sc3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)cc1
InChIKey: VXHPDGQNVXDFJA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.42, ALogP 4.14, HBA 5, HBD 0, PSA 56.14, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)c1ccccn1
InChIKey: WTYYKZLGTHPLPZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 197.24, ALogP 2.51, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccccc1F
InChIKey: YBPKUMGHOVSHQK-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 335.27, ALogP 3.01, HBA 7, HBD 0, PSA 108.28, QED 0.54
Compound (SMILES): CCCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BNPXHNITLJSHOQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 372.49, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.49
Compound (SMILES): CCN(CC)CCCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl
InChIKey: JOPXSOWZGARKAE-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  56440 nM (pChEMBL 4.248000144958496)
Descriptors: MW 364.45, ALogP 3.29, HBA 6, HBD 2, PSA 69.87, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
InChIKey: BDJQUMFXFGIMBB-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 422.46, ALogP 3.39, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: GRGPYRFLZBQNID-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 592.56, ALogP 5.36, HBA 4, HBD 2, PSA 78.51, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(Cn2cncn2)n1
InChIKey: BZSSGVBNSBUNJF-UHFFFAOYSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.27, ALogP 1.72, HBA 6, HBD 2, PSA 101.38, QED 0.75
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(F)cc2F)SC1=S
InChIKey: ZESLDEAOZVJGQU-YHYXMXQVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 329.35, ALogP 2.64, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: ZTZKHOQVFOXMSO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.9, ALogP 5.06, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(Cl)c1
InChIKey: CHDLYHTXJUVGMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: AVLXSCZSESAVBL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.54, ALogP 2.37, HBA 5, HBD 0, PSA 84.72, QED 0.73
Compound (SMILES): COC(=O)c1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: OJNYYBUWIWRUKR-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.43, ALogP 3.94, HBA 7, HBD 0, PSA 79.65, QED 0.59
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OCC
InChIKey: PFGLPDBPOYUXEK-STBIYBPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.62, ALogP 6.42, HBA 7, HBD 2, PSA 84.84, QED 0.19
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: UIKJGARBOREAPL-UHFFFAOYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.83, ALogP 1.99, HBA 5, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): Br.O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DQWPIKAAAUHCSN-HYEBSWNJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 599.09, ALogP 5.46, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: ILKGZCQNPRKMJP-UHFFFAOYSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.71, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC1=C(O)C(O)=C(C2=C(O)C(O)=C(C)C(=O)C2=O)C(=O)C1=O
InChIKey: IXPNKNQCMVKKQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 306.23, ALogP 0.58, HBA 8, HBD 4, PSA 149.2, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: YPFPHVIHIWFUMZ-UHFFFAOYSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CCc1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: RCOIZIFMFNASTI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 356.81, ALogP 4.25, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: HUZTYZBFZKRPFG-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1970 nM (pChEMBL 5.705999851226807)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): Cc1ccc(C)c(-n2[nH]c3ccccc3c2=O)c1
InChIKey: WBELOCIENAAVCE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 2.94, HBA 2, HBD 1, PSA 37.79, QED 0.7
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1cc(-c2ccccc2)n[nH]1
InChIKey: UHTFCSINTBZLHP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 401.45, ALogP 4.21, HBA 4, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C)cc4)CC3)cc2CC1C
InChIKey: SWXLNLBTHNSVSB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.54, ALogP 2.8, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIKey: HHCJFOCCKUSTFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 491.06, ALogP 3.46, HBA 5, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: QKLASGDQCHUAJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.5, ALogP 3.31, HBA 6, HBD 2, PSA 92.25, QED 0.65
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12
InChIKey: UDVCXTJFAHGQIZ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3921 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.26, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): CCOC(=O)c1c2c(n(Cc3ccccc3)c1C)C(=O)C(=O)c1ccccc1-2
InChIKey: FPJGLEYOEDMWDB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.41, ALogP 4.07, HBA 5, HBD 0, PSA 65.37, QED 0.51
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cc(Cl)ccc1Cl
InChIKey: HLIPVZZPGZFAPZ-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(F)cc1
InChIKey: YSGRDPNYGMQUTB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 377.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 317.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1
InChIKey: XDHSYBVDZZESJO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 313.41, ALogP 3.42, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Clc1ccc(OCCNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: LIYKCJILVOEYKC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3811 nM (pChEMBL 5.420000076293945)
Descriptors: MW 275.78, ALogP 3.55, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): O=C(NCCCCc1ccccc1)NC[C@@H]1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)O1
InChIKey: ZMFMXLUFGRGZSQ-NSOVKSMOSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 442.6, ALogP 5.77, HBA 2, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): O=C(COC(=O)c1cnccn1)NCc1ccccc1
InChIKey: YSQCKQUUINZTGQ-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.28, ALogP 0.95, HBA 5, HBD 1, PSA 81.18, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\O
InChIKey: LSTLIORCEMTQDG-ZPHPHTNESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 2, PSA 84.06, QED 0.58
Compound (SMILES): COc1cc(C(=S)NCc2ccc(F)c(C)c2)ccc1O
InChIKey: IRFCUPDKVSQYCI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 305.37, ALogP 3.31, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): CCOC(=O)Nc1ccc(C)cc1NC(=O)OCC
InChIKey: XVNIXHLFSZPRSR-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 266.3, ALogP 3.13, HBA 4, HBD 2, PSA 76.66, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl
InChIKey: HBKUXCGREBXUKR-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 556.76, ALogP 7.93, HBA 6, HBD 2, PSA 83.34, QED 0.14
Compound (SMILES): Cc1csc(-n2sc3ccccc3c2=O)n1
InChIKey: SIAIUZRYGLHACR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 248.33, ALogP 2.82, HBA 5, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: XGRJREIUXZWFGH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 443.4, ALogP 5.5, HBA 6, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: GAWCQNPYZRKFGL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.31, ALogP 2.75, HBA 6, HBD 1, PSA 87.21, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIKey: UKZFMKRKKHNGSN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.58, ALogP 2.58, HBA 6, HBD 1, PSA 61.99, QED 0.41
Compound (SMILES): CCn1c(Oc2cccc(Br)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DTFMRGCVCJQAJX-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 23876 nM (pChEMBL 4.619999885559082)
Descriptors: MW 379.21, ALogP 2.01, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CC(C)(C)C2
InChIKey: HMPNSVDJZAEYIL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.42, ALogP 4.39, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): COc1ccc2c3c(ccc2c1)C(O)=C(C=O)CC3
InChIKey: GWOFSYNUPGXUBF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 254.28, ALogP 3.26, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: BZXFRVYHKUFYBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.58, ALogP 3.3, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12
InChIKey: CEZNOHQWEHKPJP-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 411.5, ALogP 4.13, HBA 5, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: KTSCATDOBTVQAL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 477.63, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1
InChIKey: RVJBBAQRNVSEOO-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 303.43, ALogP 2.2, HBA 4, HBD 1, PSA 53.41, QED 0.52
Compound (SMILES): CN(C)/C=N/c1ncnc2c1cnn2-c1ccc(C(F)(F)F)cn1
InChIKey: HPIBBTRLLYUCAF-ODCIPOBUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.29, ALogP 2.45, HBA 6, HBD 0, PSA 72.09, QED 0.54
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2ccccc12)c1ccc(F)cc1
InChIKey: FGIFLMVXZLPIDO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 317.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)cc(CN(CC)CC)c1O.Cl
InChIKey: MBGRQOWLEBZBCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92554 nM (pChEMBL 4.033999919891357)
Descriptors: MW 509.7, ALogP 7.01, HBA 6, HBD 2, PSA 56.56, QED 0.2
Compound (SMILES): O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: DJYWRBMCFJDFIV-RIYZIHGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.25, ALogP 1.72, HBA 6, HBD 1, PSA 106.97, QED 0.49
Compound (SMILES): C/N=C1\S/C(=C/c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1OC
InChIKey: FMZYJKYHJWRKPB-WFAMMYHVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 1 (S1P1) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 = 112.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 391.44, ALogP 3.89, HBA 5, HBD 0, PSA 46.83, QED 0.74
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1
InChIKey: DYQQQAZZHIVOAU-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 11337 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.6, ALogP 3.34, HBA 6, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: QSNSXXYUVFWBMF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 378.46, ALogP 4.28, HBA 7, HBD 0, PSA 65.97, QED 0.45
Compound (SMILES): NC1=C(Cl)C(=O)c2ccc(S(N)(=O)=O)cc2C1=O
InChIKey: ICJBRQPJQVOTDH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 286.7, ALogP 0.12, HBA 5, HBD 2, PSA 120.32, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[I-]
InChIKey: VPDGOEIXZLKJNH-UHFFFAOYSA-M
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1
InChIKey: IQMZUOSIFNPEKO-PHYDIEESSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 18441 nM (pChEMBL 4.730000019073486)
Descriptors: MW 993.28, ALogP 0.2, HBA 21, HBD 6, PSA 329.37, QED 0.02
Compound (SMILES): CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: JGYJREAOLDRIGO-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 305.76, ALogP 2.63, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1cc(-c2nnc(SC/C=C/c3ccccc3)n2N)cc(OC)c1OC
InChIKey: KGDYLPDROZJSPT-JXMROGBWSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.49, ALogP 3.49, HBA 8, HBD 1, PSA 84.42, QED 0.46
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2
InChIKey: BJQXVKYWKJCRCC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7809 nM (pChEMBL 5.110000133514404)
Descriptors: MW 372.3, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2cccc(Cl)c2)c2ccccc21
InChIKey: ALLXDFALYXWCMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 676.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 370.84, ALogP 3.99, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)C1CCCCC1
InChIKey: ZMDPSAFTQDHXQH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.88, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O
InChIKey: XOEHJLARIPTYHM-JXMROGBWSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 13202 nM (pChEMBL 4.880000114440918)
Descriptors: MW 297.27, ALogP 2.56, HBA 5, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCCO3
InChIKey: BZWCPMNJOQACEK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 489.58, ALogP 4.82, HBA 9, HBD 1, PSA 90.64, QED 0.35
Compound (SMILES): Oc1ccccc1C=NN=Cc1c(O)ccc2ccccc12
InChIKey: PHRNPTKIRJLLDZ-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 31539 nM (pChEMBL 4.5)
Descriptors: MW 290.32, ALogP 3.7, HBA 4, HBD 2, PSA 65.18, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1
InChIKey: COICYIZHDQPKSF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35903 nM (pChEMBL 4.445000171661377)
Descriptors: MW 369.41, ALogP 2.18, HBA 8, HBD 1, PSA 99, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])o2)cc1
InChIKey: NPAJZEQRHDGSIE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  18312 nM (pChEMBL 4.736999988555908)
Descriptors: MW 278.29, ALogP 3.3, HBA 5, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): COc1ccc(C[C@@H]2OC3(C=CC(=O)C=C3)O[C@H]2Cc2ccc(OC)cc2)cc1
InChIKey: MMDQHHLSZSNONR-GOTSBHOMSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1690 nM (pChEMBL 5.771999835968018)
Descriptors: MW 392.45, ALogP 3.66, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: DXBQZFDFJNZGPE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 385.51, ALogP 4.56, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): COS(=O)(=O)[O-].COc1cc2c[n+](C)c3c4ccccc4ccc3c2cc1OC
InChIKey: OWMCHFVIBIRFBU-UHFFFAOYSA-M
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91149 nM (pChEMBL 4.039999961853027)
Descriptors: MW 304.37, ALogP 3.99, HBA 2, HBD 0, PSA 22.34, QED 0.41
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc3c(c2)CCC3)N(C)C)cc1
InChIKey: VJJBQYIRWRXQLB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 502.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.45, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Fc1ccc2cnc(C3=CCCCC3)cc2c1
InChIKey: QPJGOQQWNJSXRG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.28, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): Clc1ccc(OCCOc2ccc(Br)nc2Br)c(Cl)c1
InChIKey: KMGUBUXDNOMSRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.93, ALogP 5.37, HBA 3, HBD 0, PSA 31.35, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)c1ccccn1
InChIKey: WTYYKZLGTHPLPZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 197.24, ALogP 2.51, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CCN(CC)CCCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl
InChIKey: JOPXSOWZGARKAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 3.29, HBA 6, HBD 2, PSA 69.87, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
InChIKey: BDJQUMFXFGIMBB-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.46, ALogP 3.39, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: GRGPYRFLZBQNID-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 592.56, ALogP 5.36, HBA 4, HBD 2, PSA 78.51, QED 0.23