lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCC1NC(=O)/C(C#N)=C/c1ccccc1F
InChIKey: DZNBXEIKFUIGLO-GXDHUFHOSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14440 nM (pChEMBL 4.840000152587891)
Descriptors: MW 286.35, ALogP 3.43, HBA 2, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): CC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1
InChIKey: XDNVIQLKTBRBGV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.45, ALogP 4.45, HBA 4, HBD 1, PSA 70.71, QED 0.56
Compound (SMILES): Cc1ccc(CNC2=Nc3ccccc3CS2)cc1
InChIKey: BWUREMXPFYRLHH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.38, ALogP 4.02, HBA 3, HBD 1, PSA 24.39, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NN)cc1
InChIKey: AFWIXYFUAGZASP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 37412 nM (pChEMBL 4.429999828338623)
Descriptors: MW 239.3, ALogP 1.43, HBA 4, HBD 3, PSA 76.71, QED 0.19
Compound (SMILES): CN(C)c1ccc2c(O)cc(=O)n(C)c2c1
InChIKey: HIKUCHLSTUZMDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP 1.31, HBA 4, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIKey: LMTPOXQJFYCTHO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.57, ALogP 5.24, HBA 7, HBD 2, PSA 104.36, QED 0.42
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCCCC2)c2ccccc12)c1cccs1
InChIKey: VKEYFMSDOKCVMT-ZHACJKMWSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 17936 nM (pChEMBL 4.75)
Descriptors: MW 394.54, ALogP 4.45, HBA 5, HBD 1, PSA 45.47, QED 0.48
Compound (SMILES): CCC(Oc1ccc2c(c1)C(=O)CC(C)(C)O2)C(=O)NCCN1CCCCCC1.O=C(O)C(=O)O
InChIKey: NDNANUZHISXBTR-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  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.54, ALogP 3.58, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Cl.c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
InChIKey: UQEWZDFNVNATCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.38, ALogP 3.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc(Cl)cc3)c2)cc1
InChIKey: BXZCJWYQIBQILZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 493.41, ALogP 4.8, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)NCc3ccco3)c12
InChIKey: LOLVEFCWAUXSIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.48, ALogP 4.38, HBA 7, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): Cc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1
InChIKey: UIIIMVJCKKJPCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.52, ALogP 2.73, HBA 8, HBD 0, PSA 86.96, QED 0.44
Compound (SMILES): CN1CCC2(CC1)N=C(S)C(c1ccc(F)cc1)=N2
InChIKey: VAGKDDNUHCEWEH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 277.37, ALogP 2.38, HBA 3, HBD 1, PSA 27.96, QED 0.78
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1
InChIKey: ATVHUOIPNXHQRQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.94, ALogP 4.53, HBA 6, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: CEIDHFSEEGVCCF-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 441.33, ALogP 3.83, HBA 5, HBD 2, PSA 88.41, QED 0.61
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UUZQLOXXNOWWIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.93, ALogP 4.09, HBA 6, HBD 0, PSA 106.82, QED 0.34
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1
InChIKey: VFDYUGURZMDABK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 437.55, ALogP 5.43, HBA 9, HBD 1, PSA 93.8, QED 0.29
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccc2)o1
InChIKey: ZHCLZYKTVLTSOC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.84, ALogP 4.08, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)o2)cc1
InChIKey: JKTOYRRIZGTMHN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.36, ALogP 3.2, HBA 6, HBD 2, PSA 110.09, QED 0.75
Compound (SMILES): CCOCCCn1c(NN)nc2ccccc2c1=O
InChIKey: OXCPMKWHHVJZSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.31, ALogP 1.11, HBA 6, HBD 2, PSA 82.17, QED 0.46
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1
InChIKey: QZHNYZPOAYSBDR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 3.08, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): CCOc1c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)ccc(Cl)c1Cl
InChIKey: FOHQZHZDYGDEOI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.38, ALogP 3.98, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccccc2N=C1CC
InChIKey: JSHVGDAOCSIQFB-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 447.32, ALogP 5.5, HBA 5, HBD 3, PSA 91.82, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc(NNC(=O)c3ccccc3)n2)cc1
InChIKey: RVXKFOYRNJKTKO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.39, ALogP 3.88, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(C)C2C1
InChIKey: MCYBHRADOGIMPJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.32, ALogP 0.81, HBA 5, HBD 1, PSA 117.7, QED 0.7
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(O)c1
InChIKey: HPCHBDPPKKTGFV-FNORWQNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.36, ALogP 2.82, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCNc1nc(NCC)nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)n1
InChIKey: GXZOAZOEMKZYIT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.35, ALogP 4.38, HBA 8, HBD 3, PSA 101.06, QED 0.4
Compound (SMILES): O=C(CCl)N(CCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIKey: RPFLJHUKWQKWPO-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of GSTO1-1 (unknown origin) by enzymatic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.71, ALogP 2.24, HBA 4, HBD 1, PSA 92.55, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)cc1
InChIKey: WJXCQZORJATLNT-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.45, ALogP 4.85, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccco1)C(C#N)=C(N)O2
InChIKey: CUHQJIDVLOUJRZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.38, ALogP 2.15, HBA 7, HBD 1, PSA 103.41, QED 0.91
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: PJPMLGHIPLKCKL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.41, ALogP 3.5, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): Nc1c(-c2ccccc2)nc(Cl)nc1-c1ccccc1
InChIKey: SLOSQZWEGNDMAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.75, ALogP 4.05, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): O=C(NC1=NCCS1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIKey: YENPLWYCKDTDHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.69, ALogP 4.69, HBA 4, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): CCCOc1ccccc1N=C(NC(=O)COc1ccc(OC)cc1)Nc1nc(C)cc(C)n1
InChIKey: PYKVRHLPVZGMEB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  8530 nM (pChEMBL 5.068999767303467)
Descriptors: MW 463.54, ALogP 4.19, HBA 7, HBD 2, PSA 106.96, QED 0.36
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CC(C)C
InChIKey: YDYBMXFXAJOUSZ-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 457.55, ALogP 3.82, HBA 8, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3cccnc3)ccc2C#N)no1
InChIKey: LKTQVOUZZGGVKY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.39, ALogP 3.04, HBA 7, HBD 1, PSA 104.7, QED 0.7
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1
InChIKey: XWFHNGQRBFOHTN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 279.34, ALogP 3.44, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)CC2C)c1
InChIKey: UUVVCENGJWLYTE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.65, ALogP 3.68, HBA 5, HBD 0, PSA 73.82, QED 0.56
Compound (SMILES): CCCCOc1ccc(C(=O)NCc2ccco2)cc1
InChIKey: UROFLSCZXCYRQT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.33, ALogP 3.39, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): CC(C)n1c(O)c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O.N
InChIKey: XQOWNJDGAZQTAD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.87, ALogP 2.19, HBA 8, HBD 3, PSA 139.18, QED 0.43
Compound (SMILES): CC(NCc1ccc(OCc2ccc(Cl)cc2)cc1)C(O)c1ccccc1.Cl
InChIKey: BPLHDLMOVXCIIP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.9, ALogP 5.13, HBA 3, HBD 2, PSA 41.49, QED 0.57
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccccc1F
InChIKey: HRGQMQVNCIJPFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.36, ALogP 3.93, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21
InChIKey: IMYAUPGHULTHRI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.41, ALogP 3.09, HBA 7, HBD 1, PSA 85.31, QED 0.56
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2ccccc2)cc1
InChIKey: LAHSABGTQPEPKL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.47, ALogP 4.49, HBA 2, HBD 2, PSA 24.39, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCCOc1ccc(Cl)cc1Cl)CC2
InChIKey: MVQLJTCSSYBLLV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.32, ALogP 4.75, HBA 4, HBD 0, PSA 48, QED 0.6
Compound (SMILES): Cc1ccc(O)c(-c2cc3ccccc3[nH]2)c1
InChIKey: MUKYIYYGYCUBRL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.28, ALogP 3.85, HBA 1, HBD 2, PSA 36.02, QED 0.65
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(SC)nc3sc4c(c23)CCC4)c1N
InChIKey: KJBYQUWXTYDNMT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.48, ALogP 2.85, HBA 9, HBD 1, PSA 95.92, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1
InChIKey: MFTHPFSYPRDVIT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.33, ALogP 3.01, HBA 4, HBD 2, PSA 69.86, QED 0.7
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCCN3CCOCC3)nn12
InChIKey: YODBYNWPVLLQTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.43, ALogP 2.14, HBA 7, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): CN(CCOC(=O)/C=C/c1ccco1)Cc1ccccc1
InChIKey: JUAZECOXJLFJHX-MDZDMXLPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.34, ALogP 2.97, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): Cl.OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1
InChIKey: XSYBTEPJWXZKLV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.42, ALogP 4.68, HBA 5, HBD 1, PSA 48.83, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)c1cnc(Nc2ccccc2Cl)s1
InChIKey: WSHGLWBVGCOIRE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.81, ALogP 4.77, HBA 4, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1
InChIKey: IMFHWPDDDBFPQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.54, ALogP 3.06, HBA 5, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: VGPQELULDQJLRZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.16, ALogP 3.01, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)ccc1Br
InChIKey: LBDMOGWTHZSNER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.19, ALogP 2.8, HBA 5, HBD 3, PSA 114.18, QED 0.57
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2cccc(C)c2)c2ccccc21
InChIKey: AEOCCSKJQVZLNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.45, ALogP 5.32, HBA 4, HBD 2, PSA 61.91, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1ccco1)OC(C(=O)c1ccccc1)c1ccccc1
InChIKey: GIOLMPVSCOFDMW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.37, ALogP 3.18, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCCC3
InChIKey: HHJYZGFVBHQGOK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.4, ALogP 3.28, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CCc1ccc(-n2c(SCC(=O)Nc3cc(C)[nH]n3)nc3nncc-3c2O)cc1
InChIKey: SCKMBAIAPMVKOG-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 409.48, ALogP 2.8, HBA 8, HBD 3, PSA 121.61, QED 0.33
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)nn1
InChIKey: HSBQWIHPFDSVIY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 522.41, ALogP 3.18, HBA 7, HBD 3, PSA 122.31, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1
InChIKey: MAOBJZNXSOHLFN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 503.42, ALogP 3.98, HBA 7, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccc(Br)cc2c3N)c1.Cl
InChIKey: QGYPPBSDXNQJRE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.25, ALogP 4.58, HBA 3, HBD 1, PSA 42.15, QED 0.7
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)NC(Nc2nc3ccccc3o2)=N1
InChIKey: UANBWLBZOCDPAT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.5, ALogP 5.16, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccnc1
InChIKey: BEYPRDRIWNKJAW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIKey: BSNVQIHCAHPFQX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.48, ALogP 4, HBA 7, HBD 1, PSA 83.39, QED 0.67
Compound (SMILES): Brc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MUBZZRZIBNKULO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.12, ALogP 3.16, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): CCCC(CCC)=NNc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-]
InChIKey: XKNKXDJRZRSUDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.52, ALogP 4.77, HBA 7, HBD 2, PSA 122.93, QED 0.3
Compound (SMILES): CC(=O)Nc1ccccc1/C=C/c1ccc2c(C)cc(C)c(O)c2n1
InChIKey: MLPIRNKPHUVEJQ-CMDGGOBGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.4, ALogP 4.69, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC
InChIKey: SGVBDHYNRWMRHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.84, ALogP 4.5, HBA 6, HBD 1, PSA 103.84, QED 0.42
Compound (SMILES): Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1
InChIKey: HIJNISSINSWMST-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 271.71, ALogP 3.38, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccccc3Br)cc2)cs1
InChIKey: YCCQZILXGTZVHF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.28, ALogP 5.13, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc2c(c1)OCCO2
InChIKey: BCUSNMPAUSJINK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.85, ALogP 3.89, HBA 7, HBD 1, PSA 86.48, QED 0.65
Compound (SMILES): Clc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: OFTMIYIWFUKDSK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(NC(Cc3ccccc3)C(=O)O)n2Cc2ccccc2)n(C)c1=O
InChIKey: WRTUNDXZORICHG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.47, ALogP 1.59, HBA 8, HBD 2, PSA 111.15, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2
InChIKey: SZCXUFFUGMPRJU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 524.5, ALogP 4.54, HBA 6, HBD 1, PSA 97.07, QED 0.36
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)C2CCC(=O)N2)cc1
InChIKey: XOUYFUQKZSEUQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.51, ALogP 3.35, HBA 6, HBD 1, PSA 97.3, QED 0.56
Compound (SMILES): COc1ccc(C(CCNC(C)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: LTARLXNMDBFWOI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.48, ALogP 5.71, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: SIYQHQJJYPAQMH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.29, ALogP 1.75, HBA 6, HBD 1, PSA 82.57, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1
InChIKey: NYQBHBXODXDEOK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 490.54, ALogP 3.74, HBA 7, HBD 1, PSA 114.63, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1
InChIKey: SLIOWMRDMHQCRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 3.28, HBA 4, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): NC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: UOIBKMXCQONFQI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.45, ALogP 2.89, HBA 6, HBD 2, PSA 100.15, QED 0.85
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OC(F)F
InChIKey: LWEOONGDWNRHRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.31, ALogP 3.67, HBA 5, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Br)o2)S1
InChIKey: KVBCRNFQORADEB-HWKANZROSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 274.1, ALogP 2.37, HBA 4, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O
InChIKey: SQKUATVLPMTXAZ-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.71, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1cc(C(=O)COC(=O)Cc2nnc(O)c3ccccc23)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: SVXWVHGXTGMANL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.46, ALogP 3.44, HBA 9, HBD 1, PSA 112.77, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21
InChIKey: KRBJKCDCBFFGBZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.5, ALogP 2.93, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): CC1(c2ccccn2)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: SQBZVSZHPKOQSX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.38, ALogP 4.24, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)c1cccs1
InChIKey: GFINWUIVKGIGFX-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 376.51, ALogP 5.53, HBA 5, HBD 0, PSA 53.75, QED 0.42
Compound (SMILES): O=C(O)Cc1c[nH]c2cccc(O)c12
InChIKey: IGOSTOCJEXIQIA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 191.19, ALogP 1.5, HBA 2, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): O=c1c2ccccc2cnn1-c1ccc(Br)cc1
InChIKey: PSGHMUSVWHDVRN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.14, ALogP 3.15, HBA 3, HBD 0, PSA 34.89, QED 0.69