lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: XHLWOIFBYQQXRI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 384.86, ALogP 5.2, HBA 5, HBD 0, PSA 53.35, QED 0.59
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1Cl
InChIKey: JBNGSZRZEONQGV-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 360.82, ALogP 0.78, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): CN(C(=O)c1cc(C2CC2)on1)c1ccccc1
InChIKey: GFNKYQBOUGORFC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT1 Activation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 242.28, ALogP 2.83, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): CN(C)CCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1
InChIKey: GDTPBBFFIZMIJF-UHFFFAOYSA-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_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.53, ALogP 1.66, HBA 6, HBD 1, PSA 83.71, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: WFSRGIBNTDRFNX-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  48320 nM (pChEMBL 4.315999984741211)
Descriptors: MW 470.6, ALogP 3.35, HBA 5, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: QDERWBMVBNYATN-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 396.28, ALogP 5.64, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
InChIKey: MCCUIFZZMXFWIQ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 2.46, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(=NNc1ccc2ccccc2n1)c1ccccc1O
InChIKey: IZHPDVLGPQNUBP-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): Cl.Cl.O=C(CNc1ccncc1)c1ccc(O)c(O)c1
InChIKey: PXBOPSZCVOANEQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.79, HBA 5, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): Cc1ccc2oc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(C)c2c1
InChIKey: KKVWEICCIBPNQS-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 349.43, ALogP 4.17, HBA 3, HBD 1, PSA 53.68, QED 0.76
Compound (SMILES): COc1ccc(C(CNC(=O)CCc2ccsc2)N(C)C)cc1
InChIKey: ORJGOUMNJNMVFR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
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 OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 25596 nM (pChEMBL 4.590000152587891)
Descriptors: MW 332.47, ALogP 3.11, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCc1ccccc1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1
InChIKey: FXZKPMWWWRDVCA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.53, ALogP 4.63, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CNc1cc(Cl)nc(SC)n1
InChIKey: NHJWXOKUEKCRKF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  3916.26 nM (pChEMBL 5.4070000648498535)
Descriptors: MW 189.67, ALogP 1.89, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: GGIWODNVLZJOOT-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  6190 nM (pChEMBL 5.208000183105469)
Descriptors: MW 529.61, ALogP 4.07, HBA 5, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): Cc1cc(O)n2ncnc2n1
InChIKey: ZUIVNYGZFPOXFW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 150.14, ALogP 0.14, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CCS(=O)(=O)O.CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1
InChIKey: BZCOWENGBZUNOI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13400 nM (pChEMBL 4.873000144958496)
Descriptors: MW 289.73, ALogP 3.47, HBA 5, HBD 2, PSA 126.58, QED 0.51
Compound (SMILES): COc1ccccc1-c1sc2cc3c(cc2c1-c1ccc(OCCN2CCCCC2)cc1)OCO3
InChIKey: ZZBGZNIDPTZCMW-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.62, ALogP 6.84, HBA 6, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: RLIPDJQJQYCZHX-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 438.57, ALogP 3.29, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIKey: OOWRWZBEYIUVQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.4, ALogP 2.14, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): COc1cc(N)c2ncsc2c1
InChIKey: INNLSUHSUZAIRN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.68
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C#N)c1C
InChIKey: RTZWSZXRZOXHDN-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.49, ALogP 3.24, HBA 8, HBD 1, PSA 104.97, QED 0.46
Compound (SMILES): Oc1c2c(nn1-c1ccccc1)CCSC2
InChIKey: MASZAOSZWCGATM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 232.31, ALogP 2.37, HBA 4, HBD 1, PSA 38.05, QED 0.82
Compound (SMILES): Cl.Oc1ccc(C2=CCNCC2)cc1O
InChIKey: FKPHBFYUKICVII-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92405 nM (pChEMBL 4.033999919891357)
Descriptors: MW 191.23, ALogP 1.47, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCC(O)C5(C)OC5C(=O)OCC2(CC1O)C4(C)C31CO1
InChIKey: ZGOCMMMDEQOCDU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.61, ALogP 0.5, HBA 11, HBD 3, PSA 156.81, QED 0.23
Compound (SMILES): C#CCSc1nc2c(c(=O)[nH]1)CCC2
InChIKey: GSRFVSAKODJJAU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-8 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.27, ALogP 0.98, HBA 3, HBD 1, PSA 45.75, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: QJTDQWXWOIYYOT-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 378.88, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)nc21
InChIKey: UIGTVZYNEARHJE-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 496.55, ALogP 1.36, HBA 9, HBD 2, PSA 129.89, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1.Cl
InChIKey: JVYSYYFTOSKRRY-ZXRBMNSTSA-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 = 14014 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.54, ALogP 2.02, HBA 6, HBD 3, PSA 104.86, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: LNAQJWDVDQVPBT-ZEQRLZLVSA-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  7283 nM (pChEMBL 5.138000011444092)
Descriptors: MW 581.32, ALogP 6.95, HBA 3, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: KKPBCFYWBYRBOL-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 358.44, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(C)c1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1
InChIKey: JYSUGASVTMZFAL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 378.47, ALogP 4.46, HBA 4, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ncn(C)c1C(=O)N(CC)CC
InChIKey: ZVKYDSLFRAGNTQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 280.37, ALogP 1.38, HBA 4, HBD 0, PSA 58.44, QED 0.79
Compound (SMILES): CCCc1nnc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIKey: VPEGOZPEWSTGEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.41, ALogP 1.24, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1cccc(F)c1
InChIKey: NJUILUQWXBEVHN-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2ccc(F)cc2)n1
InChIKey: ZEMVGGBUGZVYQY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 242.25, ALogP 3.5, HBA 3, HBD 0, PSA 45.91, QED 0.81
Compound (SMILES): CCn1c(/C=C/Nc2ccccc2)[n+](CC)c2cc(Cl)ccc21.[I-]
InChIKey: IROAKCABOAGFTK-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 326.85, ALogP 4.7, HBA 2, HBD 1, PSA 20.84, QED 0.67
Compound (SMILES): S=C(NCc1ccccc1)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: VPRVJMYDJILUPO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.52, ALogP 5.19, HBA 3, HBD 1, PSA 26.19, QED 0.44
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCn3ccnc3)ccc12
InChIKey: SJTXGLDDFQWCCG-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  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 383.45, ALogP 2.84, HBA 6, HBD 1, PSA 86.36, QED 0.45
Compound (SMILES): Clc1ccc(Nc2ccccc2/N=c2\ssnc2Cl)cc1
InChIKey: GYYBWSQDRQHHRP-JXAWBTAJSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.29, ALogP 5.49, HBA 5, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): COc1ccccc1-c1cc(C(=O)O)c2c(=O)n(C)c(=O)n(Cc3ccccc3)c2n1
InChIKey: QLZGXRBPWGQEBL-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 16730 nM (pChEMBL 4.78000020980835)
Descriptors: MW 417.42, ALogP 2.52, HBA 7, HBD 1, PSA 103.42, QED 0.54
Compound (SMILES): O=C1c2cccc(NCCNCCO)c2C(=O)c2cccc(NCCNCCO)c21
InChIKey: ZDHVBUZVBKISRJ-UHFFFAOYSA-N
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 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 412.49, ALogP 0.45, HBA 8, HBD 6, PSA 122.72, QED 0.24
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: UJGLINDXUJHLBI-WGARJPEWSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.49, ALogP 3.8, HBA 6, HBD 3, PSA 109.25, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2cccc(F)c2c1C
InChIKey: PTAXWGQFEGHLRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 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 464.54, ALogP 3.63, HBA 6, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): C/C(=N/NC(=O)c1ccccc1)c1ccc(OCC(=O)O)cc1
InChIKey: RIPCSENWYMPSMI-PDGQHHTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 2.3, HBA 4, HBD 2, PSA 87.99, QED 0.63
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)cc1
InChIKey: ATOXNHIHPBTBSX-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.39, ALogP 2.18, HBA 4, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): CN(C)c1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1
InChIKey: POOGPJRUBOGEOQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 327.41, ALogP 2.77, HBA 5, HBD 1, PSA 54.34, QED 0.8
Compound (SMILES): CCN1C(NCCN2CCOCC2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: PKDOIHCGTHJZGR-IBGZPJMESA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.5, ALogP 1.79, HBA 7, HBD 1, PSA 66.4, QED 0.75
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1Cc1ccc(C)cc1
InChIKey: HGPBOHLXNHQUCN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Counterscreen for procaspase-3 activators: absorbance-based biochemical high throughput dose response assay for activators of procaspase-7. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 > 85222 nM (pChEMBL 4.068999767303467)
Descriptors: MW 307.4, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCOc1ccc(Oc2cnn(-c3ccc(C)cc3)c(=O)c2Cl)cc1
InChIKey: RUTJDDCZZKJGSS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 356.81, ALogP 4.39, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): O=C(Nc1nccs1)c1[nH]cnc1C(=O)N1CCc2ccccc2C1
InChIKey: CPICWGTYXBYFQI-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 = 857.57 nM (pChEMBL 6.070000171661377)
Descriptors: MW 353.41, ALogP 2.32, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): COC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1
InChIKey: QOUKJAZSKBNNGR-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 351.2, ALogP 3.43, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIKey: QWQARLCLVUWVJZ-WMZHIEFXSA-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 = 8172 nM (pChEMBL 5.090000152587891)
Descriptors: MW 434.51, ALogP 4.87, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIKey: ITDJZWUSEKDLRC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.42, ALogP 4.16, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C1c2cccc(Cl)c2C(=O)c2c1cccc2N1CCCC1
InChIKey: JFPWYVHKHZHCEB-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 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.77, ALogP 3.72, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): COC(=O)c1c(NC(=O)C(=O)N2CCCCC2)sc2c1CC(C)(C)OC2
InChIKey: ZNSBOJLGPBBAPJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.47, ALogP 2.34, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIKey: YOYAUIFNAMODDP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.43, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: LORASJOAJFSHBR-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 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 567.44, ALogP 2.47, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)CC2
InChIKey: XIUAEGMIDSHUCY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.56, ALogP 4.79, HBA 5, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COC1(OC)C=CC(=O)C=C1NC(=O)c1ccccc1OC(C)=O
InChIKey: NYHYQDXXVQAQGX-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 331.32, ALogP 1.35, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): C[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: FVMRTXRMMXTDPD-NKIORRDJSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 646.71, ALogP 5.79, HBA 5, HBD 2, PSA 75.19, QED 0.26
Compound (SMILES): O=C(c1cccc(N2CCNC2=O)c1)N1CCCC(Nc2cccc(F)c2)C1
InChIKey: OHNOFYIPVVFZMX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.44, ALogP 3.07, HBA 3, HBD 2, PSA 64.68, QED 0.85
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC(F)(F)F)cc3)c2=O)cc1
InChIKey: HMMCWMBLFYGVOY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.81, ALogP 5.7, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): COc1cc(-n2ccnc2SC)c(Cl)cc1Cl
InChIKey: IVBXVLALTRVHEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.19, ALogP 3.91, HBA 4, HBD 0, PSA 27.05, QED 0.8
Compound (SMILES): CCN(CC)CCn1c2ccccc2c(=O)c2c(O)ccc(O)c21
InChIKey: FGMCSSRWWVDXPV-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 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 326.4, ALogP 2.91, HBA 5, HBD 2, PSA 65.7, QED 0.56
Compound (SMILES): N#Cc1c(S)nc(N)nc1SCc1c(Cl)cccc1Cl
InChIKey: UGPKKRZFQFYJDK-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  32900 nM (pChEMBL 4.482999801635742)
Descriptors: MW 343.26, ALogP 3.82, HBA 6, HBD 2, PSA 75.59, QED 0.5
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2)c2ccccc21
InChIKey: CYRYSUGNCAMOPR-JZJYNLBNSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 293.37, ALogP 3.65, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): NC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: DOVIBCPHDNLZGU-SAPNQHFASA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9144 nM (pChEMBL 5.039999961853027)
Descriptors: MW 331.42, ALogP 4.36, HBA 2, HBD 1, PSA 58.69, QED 0.87
Compound (SMILES): O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
InChIKey: YGNDWDUEMICDLW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  12488 nM (pChEMBL 4.9039998054504395)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1
InChIKey: PZVWZUQONMKRPZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 3.07, HBA 5, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): COc1cc(C(=S)NCc2ccc(C(F)(F)F)cc2)ccc1O
InChIKey: GBTUNMIREUWLMD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 341.35, ALogP 3.88, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1
InChIKey: BRIUJVAXLMLKPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 358.38, ALogP 2.63, HBA 5, HBD 4, PSA 129.72, QED 0.42
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(N)cc3)c2=O)cc1
InChIKey: UFDPTXXGFXQFMA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.83, ALogP 4.38, HBA 5, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): O=c1c2cc(Br)ccc2sn1-c1ccccc1
InChIKey: XTVWLTBJRNEJDC-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.18, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): COc1ccc(Oc2c(C)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: BGWRLXAKBUUMEC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 350.42, ALogP 4.47, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC
InChIKey: IMXZNZYGEZLJMC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 3.37, HBA 5, HBD 3, PSA 97.92, QED 0.65
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: STAYAOSZGBKRNB-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 532.04, ALogP 4.14, HBA 5, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Cl)cc2Cl)S1
InChIKey: XUOVOGTZQNQWFV-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  4427 nM (pChEMBL 5.354000091552734)
Descriptors: MW 274.13, ALogP 3.32, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1Br
InChIKey: DNSIBOVUTNLCHI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.24, ALogP 4.2, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Oc1cc(CNCc2ccccc2)c(O)cc1CNCc1ccccc1
InChIKey: AZVNFJXPILGXEQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 348.45, ALogP 3.68, HBA 4, HBD 4, PSA 64.52, QED 0.47
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: GXFVBSCXISVCHH-QGMBQPNBSA-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 399.19, ALogP 3.36, HBA 6, HBD 2, PSA 126.84, QED 0.42
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: RHSSONIQQLWDBH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 328.35, ALogP 2.25, HBA 7, HBD 3, PSA 111.99, QED 0.37
Compound (SMILES): Cn1nc(C(=O)O)c(=O)n(C)c1=O
InChIKey: ZFXBDRYDUDNHBX-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 185.14, ALogP -1.82, HBA 6, HBD 1, PSA 94.19, QED 0.56
Compound (SMILES): Nc1c(Br)cc2c3c(cccc13)-c1ccccc1-2
InChIKey: OXVXIPULJHJXCK-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.17, ALogP 4.83, HBA 1, HBD 1, PSA 26.02, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3NCCO)CC2)c(C)c1
InChIKey: MQSKUWIEDSXEJI-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  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 520.56, ALogP 1.31, HBA 9, HBD 2, PSA 159.39, QED 0.28
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: NSFSNERBQHZWBD-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.28, ALogP 4.1, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cc1
InChIKey: DIGXYAOMVUWFKX-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.77, ALogP 3.29, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NZFSITISISONCP-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 = 5203 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.78, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21
InChIKey: CHRVPHUVXLCABI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.55, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.67
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)OCc1ccccc1
InChIKey: MLLWPYFCRPAUQE-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 294.31, ALogP 2.08, HBA 6, HBD 0, PSA 69.9, QED 0.67