lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1[nH]nc(C(F)(F)F)c1/C=N/c1cccc(Cl)c1
InChIKey: BUEBNOMIJRCCCQ-FZSIALSZSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
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 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 289.64, ALogP 3.54, HBA 3, HBD 2, PSA 61.27, QED 0.83
Compound (SMILES): CCOc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1OCC
InChIKey: JGHXOQLVCULWEO-KGENOOAVSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.49, ALogP 4.35, HBA 7, HBD 0, PSA 61.53, QED 0.43
Compound (SMILES): Oc1[nH]nc(C(F)(F)F)c1/C=N/c1cccc(Cl)c1
InChIKey: BUEBNOMIJRCCCQ-FZSIALSZSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
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 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 289.64, ALogP 3.54, HBA 3, HBD 2, PSA 61.27, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2nc(C(=O)NCCN3CCC(C)CC3)cs2)n1
InChIKey: GQWSXSHZFHAAJL-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.49, ALogP 2.41, HBA 6, HBD 1, PSA 63.05, QED 0.9
Compound (SMILES): COCCN1CCCC(C)(c2cc(O)[nH]n2)C1
InChIKey: OWKJOFVSFIPVOP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.32, ALogP 1.12, HBA 4, HBD 2, PSA 61.38, QED 0.83
Compound (SMILES): CCNC(=O)C1(Cc2cc(-c3ccccc3)no2)CCCN(C)C1
InChIKey: LBLYIEHTXVWGEW-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.43, ALogP 2.73, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CCNC(=O)C1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(C)C1
InChIKey: WWNDVZCWVMALKD-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.46, ALogP 3.04, HBA 4, HBD 1, PSA 58.37, QED 0.91
Compound (SMILES): CN(C)c1nccc(C2CCCCN2Cc2cnn3cccnc23)n1
InChIKey: DCLBUHZLDDBKJD-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.43, ALogP 2.31, HBA 7, HBD 0, PSA 62.45, QED 0.73
Compound (SMILES): CN1C[C@@H](C(=O)N2CCCOCC2)[C@@]2(CCc3ccccc3C(=O)N2)C1
InChIKey: GHGWXXDCKNWDOW-FXAWDEMLSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.45, ALogP 0.91, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CC(C(=O)NC1CC1)n1nc(-c2cccs2)cc(N)c1=O
InChIKey: VSDHTGMLRWCKHC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 304.38, ALogP 1.39, HBA 6, HBD 2, PSA 90.01, QED 0.89
Compound (SMILES): COCCN1CCC(C)(c2cc(O)[nH]n2)CC1
InChIKey: CNBFGARCOSVRIJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 71395.42 nM (pChEMBL 4.150000095367432)
Descriptors: MW 239.32, ALogP 1.12, HBA 4, HBD 2, PSA 61.38, QED 0.83
Compound (SMILES): Cc1ncc(CN)c(-c2cn(C)c3ccccc23)n1
InChIKey: YNGIEBULAONJLL-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 89079.58 nM (pChEMBL 4.050000190734863)
Descriptors: MW 252.32, ALogP 2.4, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): CC(C)CC(NC(=O)c1cccs1)c1nc2cccnc2n1C
InChIKey: UPBLCIHBUZUZSM-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.44, ALogP 3.55, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)c1ccco1
InChIKey: ZJIMEVHUTNELHO-ZDUSSCGKSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 311.34, ALogP 2.2, HBA 5, HBD 1, PSA 77.13, QED 0.78
Compound (SMILES): CC(C)c1[nH]c2ncccc2c1CN1CCC(O)CC1
InChIKey: RBLNGGAGBYIUOO-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 273.38, ALogP 2.64, HBA 3, HBD 2, PSA 52.15, QED 0.9
Compound (SMILES): CC(C)C(NC(=O)c1cnc(N2CCOCC2)nc1)c1cccs1
InChIKey: CMHOEBVUQYIHRZ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.46, ALogP 2.5, HBA 6, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): Cc1c(CN2CCCC(O)C2)[nH]c2ccc(F)cc12
InChIKey: VDOVWAGHBACLJC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 262.33, ALogP 2.57, HBA 2, HBD 2, PSA 39.26, QED 0.87
Compound (SMILES): Cc1cnc2[nH]c(C(F)(F)F)c(CN3CCCC(CO)C3)c2c1
InChIKey: NUAPISDAFLGIFR-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.35, ALogP 3.09, HBA 3, HBD 2, PSA 52.15, QED 0.91
Compound (SMILES): Cc1n[nH]c(C)c1CCC(=O)NCC1(O)CCN(c2ccccn2)C1
InChIKey: GRXJKUXORBSWDN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.43, ALogP 1.11, HBA 5, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): Fc1ccc(Oc2nccnc2C2CCN(C3CCOCC3)CC2)cc1
InChIKey: GNFDVRXBZUXNAZ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.43, ALogP 3.77, HBA 5, HBD 0, PSA 47.48, QED 0.83
Compound (SMILES): CN1CCC(c2cccc(C(=O)N(C)C)n2)CC1
InChIKey: LQDWTFRQFMDHEC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 247.34, ALogP 1.59, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2cnccn2)CC1
InChIKey: DZBBKHCVWLMNTN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.4, ALogP 1.05, HBA 6, HBD 1, PSA 101.07, QED 0.89
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccccc2F)CC1
InChIKey: LSJGWMPNBWLCRK-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Biological Assay: Prokineticin receptor 1 (PKR1) antagonists may be functionally assessed by measurement of change in intracellular calcium levels induced by Gq mediated increase in inositol triphosphate (IP3) levels. The ability of a compound to block the intracellular release of calcium mediated by PK1 in RBL2H3 cells expressing human PKR1 receptors is determined as a measure of the compound's antagonist activity in vitro. Approximately 10,000 cells per assay well are seeded in normal culture medium in a 384 well plate (Corning). Twenty-four hours after seeding, the cells are loaded with a calcium sensitive fluorescent dye by replacing the culture medium with assay buffer (1xHanks buffered saline, 25 mM HEPES, 0.1% w/v fatty acid free BSA (bovine serum albumin), pH 7.4) containing 1 mM probenecid and 1x Calcium 5 Reagent (Molecular Devices). Cells are incubated at 37° C. for 1 hour to allow for dye uptake.To test for antagonist activity, test compounds at a final concentration range between 0.32 nM-10 uM (diluted in assay buffer) are added to the assay wells and allowed to incubate for 10 minutes prior to stimulation with PK1. After incubation with test compounds the assay plate is placed in a FLIPR Tetra (Molecular Devices) and PK1 (diluted in assay buffer) is added at the determined EC80 concentration (final). Ligand-dependent changes in intracellular calcium levels are determined by measuring changes in fluorescence of the dye at 525 nM following excitation at 485 nM. Readings from wells that do not contain antagonist enable percentage inhibition curves to be plotted using 4-parameter fit algorithm and IC50 values are calculated for each test compound.
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.42, ALogP 2.4, HBA 4, HBD 1, PSA 75.29, QED 0.92
Compound (SMILES): Fc1ccc(F)c(CN2CCC(c3cnccn3)CC2)c1
InChIKey: VATHBLFVEIGIQD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 3.13, HBA 3, HBD 0, PSA 29.02, QED 0.87
Compound (SMILES): Nc1nccnc1CC1CCCN(Cc2c[nH]c3ccccc23)C1
InChIKey: ROPUISJDLDPYIJ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 321.43, ALogP 2.99, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): Cc1nn(C)cc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2ccc(Br)cc2)=C1
InChIKey: HCMDGUMWLQYPCQ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 28596.97 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.31, ALogP 1.99, HBA 5, HBD 1, PSA 96.66, QED 0.79
Compound (SMILES): Fc1cc(F)cc(CN2CCC(c3cc4ncccc4cn3)CC2)c1
InChIKey: RTFJHDBDCZXMQA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.39, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Nc1nccnc1CC1CCCN(Cc2ccnc3ccccc23)C1
InChIKey: ROOYPVXHZFVUCR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 3.06, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): CNC(=O)c1cnn2c(C3CCCN3)ccnc12
InChIKey: RHVPSFNVEKNILE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 245.29, ALogP 0.51, HBA 5, HBD 2, PSA 71.32, QED 0.81
Compound (SMILES): CNc1cc(C)nc(C2CCN(CCO)CC2)n1
InChIKey: HAZHMHYJMMTYEQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 250.35, ALogP 1, HBA 5, HBD 2, PSA 61.28, QED 0.83
Compound (SMILES): O=C(O)c1cncc(Cc2ccccc2F)c1
InChIKey: QSLIFFFRIOJZOC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.23, ALogP 2.51, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): O=C(O)c1cncc(Cc2ccc(F)cc2)c1
InChIKey: GJVLGOBBASOBDV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.23, ALogP 2.51, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): O=C(O)c1ccc(Cc2cccc(F)c2)nc1
InChIKey: SCCCGLFFJPULHD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.23, ALogP 2.51, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): O=C(O)c1cncc(Cc2cccc(F)c2)c1
InChIKey: UGLKXFLOLGWOME-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.23, ALogP 2.51, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): O=C(C1CCOC1)N1Cc2ccccc2OC2(CCOCC2)C1
InChIKey: AYXWUVUWBJEFPW-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.39, ALogP 1.99, HBA 4, HBD 0, PSA 48, QED 0.79
Compound (SMILES): Cc1ccc(CNCCN2CCOCC2)o1
InChIKey: ZMAIYEWXKQRJJT-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 224.3, ALogP 1.01, HBA 4, HBD 1, PSA 37.64, QED 0.76
Compound (SMILES): Clc1cccc(Cl)c1CN(CCCN1CCOCC1)Cc1cccnc1
InChIKey: CLDGNUPWGVVKDK-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.35, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): Cc1cc(CCC2CN(CC3(O)CCCCC3)CCO2)ncn1
InChIKey: QEMZBCMOWRQYPC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 319.45, ALogP 2.11, HBA 5, HBD 1, PSA 58.48, QED 0.9
Compound (SMILES): Cn1cc(CN2CCCC(c3nccnc3-c3cccc(F)c3)C2)cn1
InChIKey: JBMOMZHHQROTGJ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 351.43, ALogP 3.4, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)C1CN(c2ccccn2)CCO1
InChIKey: HFYUQRVEFHYCGQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.36, ALogP 1.6, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cc1c[nH]nc1C1CCN(C(=O)C2CCOCC2)C1
InChIKey: XUKOACMNPXACCV-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 263.34, ALogP 1.46, HBA 3, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): Cc1cc(C2CCCCN2C(=O)c2ccsc2)nc2nccn12
InChIKey: VQDQYTOCYLXRGO-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.42, ALogP 3.47, HBA 5, HBD 0, PSA 50.5, QED 0.72
Compound (SMILES): CCc1nccn1-c1nccnc1C1CCN(C(=O)COC)CC1
InChIKey: PCJWCFJMQOZQRT-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 329.4, ALogP 1.58, HBA 6, HBD 0, PSA 73.14, QED 0.83
Compound (SMILES): O=C(CCc1cc(Cl)no1)N1CCC(c2cc3ncccc3cn2)CC1
InChIKey: ZIOZGFBAUBQAOR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.84, ALogP 3.61, HBA 5, HBD 0, PSA 72.12, QED 0.7
Compound (SMILES): Cn1nccc1CCC(=O)N1CCCC(c2cnccn2)C1
InChIKey: OJFJMTIJAXCGJP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.38, ALogP 1.55, HBA 5, HBD 0, PSA 63.91, QED 0.86
Compound (SMILES): CCc1nnc(Nc2cccc(C3CCN(C(C)=O)CC3)n2)s1
InChIKey: ZXIDBPXDKYRZBJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.45, ALogP 2.97, HBA 6, HBD 1, PSA 71.01, QED 0.93
Compound (SMILES): CNc1cncc(C2CCCN2c2cc(C)ncn2)n1
InChIKey: UISDDGMZLAZDBR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 20529.51 nM (pChEMBL 4.690000057220459)
Descriptors: MW 270.34, ALogP 1.96, HBA 6, HBD 1, PSA 66.83, QED 0.92
Compound (SMILES): COCCN1CCC(C)(c2cc(O)[nH]n2)CC1
InChIKey: CNBFGARCOSVRIJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 66357.71 nM (pChEMBL 4.179999828338623)
Descriptors: MW 239.32, ALogP 1.12, HBA 4, HBD 2, PSA 61.38, QED 0.83
Compound (SMILES): Cc1ncc(CN)c(-c2cn(C)c3ccccc23)n1
InChIKey: YNGIEBULAONJLL-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 2.4, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): Cc1nn(C)cc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2ccc(Br)cc2)=C1
InChIKey: HCMDGUMWLQYPCQ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 36635.68 nM (pChEMBL 4.440000057220459)
Descriptors: MW 438.31, ALogP 1.99, HBA 5, HBD 1, PSA 96.66, QED 0.79
Compound (SMILES): CNC(=O)c1cnn2c(C3CCCN3)ccnc12
InChIKey: RHVPSFNVEKNILE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 245.29, ALogP 0.51, HBA 5, HBD 2, PSA 71.32, QED 0.81
Compound (SMILES): CNc1cncc(C2CCCN2c2cc(C)ncn2)n1
InChIKey: UISDDGMZLAZDBR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 30458.14 nM (pChEMBL 4.519999980926514)
Descriptors: MW 270.34, ALogP 1.96, HBA 6, HBD 1, PSA 66.83, QED 0.92
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccccc2F)CC1
InChIKey: LSJGWMPNBWLCRK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Biological Assay: The ability of a compound to block the intracellular release of calcium mediated by PK1 in RBL2H3 cells expressing human PKR1 receptors is determined as a measure of the compound's antagonist activity in vitro.Approximately 10,000 cells per assay well are seeded in normal culture medium in a 384 well plate (Corning). Twenty-four hours after seeding, the cells are loaded with a calcium sensitive fluorescent dye by replacing the culture medium with assay buffer (1× Hanks buffered saline, 25 mM HEPES, 0.1% w/v fatty acid free BSA (bovine serum albumin), pH 7.4) containing 1 mM probenecid and 1× Calcium 5 Reagent (Molecular Devices). Cells are incubated at 37° C. for 1 hour to allow for dye uptake.To test for antagonist activity, test compounds at a final concentration range between 0.32 nM-10 μM (diluted in assay buffer) are added to the assay wells and allowed to incubate for 10 minutes prior to stimulation with PK1. After incubation with test compounds the assay plate is placed in a FLIPR Tetra (Molecular Devices) and PK1 (diluted in assay buffer) is added at the determined EC80 concentration (final). Ligand-dependent changes in intracellular calcium levels are determined by measuring changes in fluorescence of the dye at 525 nM following to excitation at 485 nM.
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.42, ALogP 2.4, HBA 4, HBD 1, PSA 75.29, QED 0.92
Compound (SMILES): Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1
InChIKey: ASDMANOYDPMRGA-KNTRCKAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.35, ALogP 2.68, HBA 4, HBD 1, PSA 59.92, QED 0.88
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2csc3ccccc23)c1
InChIKey: WAIWUWXDMJXWKI-VXLYETTFSA-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 340.4, ALogP 3.68, HBA 5, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc(/C=c2\sc3ncnn3c2=O)cc1
InChIKey: UYQQUCAHDOTULG-WDZFZDKYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.3, ALogP 0.62, HBA 7, HBD 0, PSA 73.56, QED 0.51
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)Cn1nc(C)cc1C
InChIKey: PBRVQPWFHNISIX-BXCLKCLZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.37, ALogP 2.71, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): CCOC(=O)COc1c(/C=N\O)cc(Cl)cc1OC
InChIKey: OJYOXWFALNHYGF-NSIKDUERSA-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 287.7, ALogP 2.1, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): CC(C)(C)/N=C1\SCC(C)(/C=N/O)S1
InChIKey: VZXPRSDUKJLRAH-JRNXONEVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 232.37, ALogP 2.84, HBA 5, HBD 1, PSA 44.95, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccs1
InChIKey: SYLNMJWYKMOKSK-LICLKQGHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.35, ALogP 3.68, HBA 6, HBD 1, PSA 97.74, QED 0.43
Compound (SMILES): O=C1NCC(c2ccccc2)C1C(=O)N/N=C/c1ccc(Cl)s1
InChIKey: PLHMXBHYYNWJTI-UFWORHAWSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 347.83, ALogP 2.38, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CN1CCN(CC(=O)N/N=C\c2c[nH]c3ccccc23)CC1
InChIKey: UDIKBQBJXBZMFC-WQRHYEAKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.38, ALogP 0.87, HBA 4, HBD 2, PSA 63.73, QED 0.65
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc(O)cc1
InChIKey: ONZXDTREJDWPHF-OQLLNIDSSA-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 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): CCCCC#Cc1cncc(C(=O)N/N=C/c2ccccc2)c1
InChIKey: VMKYSWIFBXIYGX-KGENOOAVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.38, ALogP 3.39, HBA 3, HBD 1, PSA 54.35, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIKey: DOTLGZABYYOANA-FRKPEAEDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1745.98 nM (pChEMBL 5.760000228881836)
Descriptors: MW 364.34, ALogP 1.42, HBA 8, HBD 2, PSA 146.15, QED 0.46
Compound (SMILES): CNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1
InChIKey: IHIRHMYWAIRSSY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.43, ALogP 2.49, HBA 5, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): COCc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OC
InChIKey: IZJHOIJEGMLYAD-JMIUGGIZSA-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 362.81, ALogP 3.02, HBA 5, HBD 1, PSA 69.15, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2cnc3ccccc32)cc1
InChIKey: BJJDHZIXHBGTLV-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 2.5, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1cccs1
InChIKey: YJFIQKQWEALGTC-GZTJUZNOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.35, ALogP 3.67, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
InChIKey: BEPARTHKWJITIG-OPEKNORGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 516.27, ALogP 4.64, HBA 6, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): COc1cccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)c1
InChIKey: CPZLWYHTRFCASD-FYJGNVAPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.36, ALogP 3.55, HBA 6, HBD 0, PSA 69.62, QED 0.53
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(C)c(C)c1
InChIKey: DIEHCOWDEVGPAM-GXDHUFHOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 235.36, ALogP 2.12, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: HWSWHKDGQZHUPT-KKMKTNMSSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.45, ALogP 3.97, HBA 4, HBD 0, PSA 54.67, QED 0.37
Compound (SMILES): CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)c(C)nc21
InChIKey: VANBXBBWVZDVSC-AFUMVMLFSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.46, ALogP 3.48, HBA 8, HBD 0, PSA 87.19, QED 0.39
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CSc1ccc2ccccc2c1
InChIKey: OPRQUXIMMCOZFP-FOWTUZBSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.4, ALogP 2.8, HBA 6, HBD 1, PSA 93.18, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: GCDNRXNIYPHICA-UYRXBGFRSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.8, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C(Cl)=C/c2ccccc2)n(C)c1=O
InChIKey: UYQNKRFDYQWNCV-VMPQGERRSA-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 400.83, ALogP 0.82, HBA 8, HBD 1, PSA 103.28, QED 0.51
Compound (SMILES): Cc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1N
InChIKey: GFDFGMSQHRBFNC-WUXMJOGZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.25, ALogP 0.65, HBA 8, HBD 2, PSA 124.26, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIKey: XGKPRCFXLYKDEQ-CIAFOILYSA-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 = 91743 nM (pChEMBL 4.039999961853027)
Descriptors: MW 383.4, ALogP 2.68, HBA 6, HBD 2, PSA 98.25, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccs1
InChIKey: GSMWWBMUSIFMDC-GZTJUZNOSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.38, ALogP 3.39, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): C/C(=N\OCc1ccccc1C#N)c1cc2ccccc2o1
InChIKey: ZSOWGVTYURXFSS-DEDYPNTBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.32, ALogP 4.25, HBA 4, HBD 0, PSA 58.52, QED 0.53
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1
InChIKey: UPAZZUOHTPZBCK-DHRITJCHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.46, ALogP 3.12, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: UPNAKFCRNVRIIP-YDZHTSKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.44, ALogP 4.16, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): CCOCCCn1c(SCC(=O)/C(C#N)=C(\C)N)nc2ccccc2c1=O
InChIKey: KXUNQKDTMALAKO-FYWRMAATSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 2.24, HBA 8, HBD 1, PSA 111, QED 0.23
Compound (SMILES): Cc1nc(/C=[N+](\[O-])C(C)(C)/C=N/O)n(O)c1C
InChIKey: LGYMHBUHJJPWJY-WIMWZFCHSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 240.26, ALogP 0.91, HBA 6, HBD 2, PSA 96.71, QED 0.2
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: BMVYHADWCOPCCZ-LICLKQGHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1C(C)C
InChIKey: NTVNUHYITHCYCQ-RELWKKBWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.6, ALogP 3.09, HBA 4, HBD 0, PSA 87.12, QED 0.52
Compound (SMILES): O/N=C(/CCc1ccccc1)C1(O)CCCCC1
InChIKey: TVHJIXPWADGYMQ-PEZBUJJGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.34, ALogP 3.14, HBA 3, HBD 2, PSA 52.82, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccccc1
InChIKey: ODOWVDWRSHDFOA-GZTJUZNOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.4, ALogP 4.28, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: MJTZPQBISXJJMC-HZHRSRAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.41, ALogP 4.89, HBA 6, HBD 1, PSA 85.35, QED 0.29
Compound (SMILES): O=C1CCCC/C1=N\Nc1ccc(OCc2ccccc2)cc1
InChIKey: GCCGWFDURFMKJE-DYTRJAOYSA-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 308.38, ALogP 4.18, HBA 4, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OC(=O)N(C)C
InChIKey: UTGFXEATIZSYBQ-FRKPEAEDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.3, ALogP 1.23, HBA 7, HBD 0, PSA 81.84, QED 0.79
Compound (SMILES): ClCC1CS/C(=N\C23CC4CC(CC(C4)C2)C3)O1
InChIKey: WVLPOLIDXIHVBY-SSZFMOIBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.84, ALogP 3.68, HBA 3, HBD 0, PSA 21.59, QED 0.72
Compound (SMILES): CCO/C(O)=C(/C=N/c1ccccc1)[N+](=O)[O-]
InChIKey: PKBPJRVNRABPBT-WROCRQLKSA-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 236.23, ALogP 2.43, HBA 5, HBD 1, PSA 84.96, QED 0.37
Compound (SMILES): CCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: DDAHMRCKZVWVGP-NALKXVEFSA-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 389.2, ALogP 1.82, HBA 7, HBD 3, PSA 129.45, QED 0.23
Compound (SMILES): CCc1cc(/C=N/C2CCCCC2)c(O)s1
InChIKey: YXMAXVKXWVMHSZ-NTEUORMPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.37, ALogP 3.77, HBA 3, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): CCn1cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)cn1
InChIKey: DSLMXVUSWWZKJA-PXNMLYILSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.75, ALogP 2.25, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)s1
InChIKey: KVNXFKMMVOABSE-PJQLUOCWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.63, ALogP 4.86, HBA 4, HBD 1, PSA 37.28, QED 0.5
Compound (SMILES): FC(F)Oc1ccc(/C=N/c2c(-c3ccc(OC(F)F)cc3)nc3n2CCS3)cc1
InChIKey: LHTCYTITHFDZQG-OPEKNORGSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 437.42, ALogP 5.61, HBA 6, HBD 0, PSA 48.64, QED 0.36