lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NCCCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIKey: AHHXHDPMFIEXGP-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2223 nM (pChEMBL 5.650000095367432)
Descriptors: MW 636.84, ALogP 5.83, HBA 7, HBD 4, PSA 133.39, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(=O)NCC2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)c1
InChIKey: MFCNLNAJVNURNL-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 656.83, ALogP 6.79, HBA 7, HBD 4, PSA 133.39, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)Nc1ccc(C(=O)NCC2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIKey: DSFGLFLTYKTPCG-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 656.83, ALogP 6.79, HBA 7, HBD 4, PSA 133.39, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)Nc1ccc(CC(=O)NCC2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIKey: LDNMAXFHEGNPFK-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2398 nM (pChEMBL 5.619999885559082)
Descriptors: MW 670.86, ALogP 6.72, HBA 7, HBD 4, PSA 133.39, QED 0.15
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: JOTDNJDIGBWICX-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.52, ALogP 1.73, HBA 4, HBD 5, PSA 106.27, QED 0.35
Compound (SMILES): N=C(N)NCC(=O)NCC1(NCc2ccccc2)CCCN(Cc2ccccc2)C1
InChIKey: KTOXXPQPJXGXPZ-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1893 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.55, ALogP 1.41, HBA 4, HBD 5, PSA 106.27, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: BFVQVYYFEVEAPP-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.58, ALogP 2.89, HBA 4, HBD 5, PSA 106.27, QED 0.27
Compound (SMILES): COc1cc(NC2(CNC(=O)CNC(=N)N)CCN(Cc3ccccc3)CC2)cc(OC)c1
InChIKey: ADVZHMYYGIKXKT-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 454.58, ALogP 1.75, HBA 6, HBD 5, PSA 124.73, QED 0.27
Compound (SMILES): COc1cccc(NC2(CNC(=O)CNC(=N)N)CCN(Cc3ccccc3)CC2)c1
InChIKey: BODWLLWAGNGKQB-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.55, ALogP 1.74, HBA 5, HBD 5, PSA 115.5, QED 0.31
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1
InChIKey: JPABNGMHNZSXOV-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.41, ALogP 3.04, HBA 4, HBD 5, PSA 106.27, QED 0.31
Compound (SMILES): N=C(N)NCC(=O)NCC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: WBAHUJCVOFWGKF-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 379.51, ALogP 1.82, HBA 3, HBD 4, PSA 94.24, QED 0.44
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: JTMFELXZUJXDDO-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.54, ALogP 2.11, HBA 3, HBD 4, PSA 94.24, QED 0.41
Compound (SMILES): N=C(N)NCC(=O)NCC1(CCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: ISCAWZRRKXBDFH-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.56, ALogP 2.5, HBA 3, HBD 4, PSA 94.24, QED 0.38
Compound (SMILES): N=C(N)NCCNC(=O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: SCPYAGLHLAAYFP-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.52, ALogP 1.73, HBA 4, HBD 5, PSA 106.27, QED 0.27
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCNCC1
InChIKey: QYFYAJUTKOUEQF-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 15085 nM (pChEMBL 4.820000171661377)
Descriptors: MW 304.4, ALogP -0.18, HBA 4, HBD 6, PSA 115.06, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(CC2CCCCC2)CC1
InChIKey: ADCQVZYOHBEEDR-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 400.57, ALogP 2.11, HBA 4, HBD 5, PSA 106.27, QED 0.34
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: PZOTWCPFMVXBFR-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 408.55, ALogP 1.78, HBA 4, HBD 5, PSA 106.27, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1
InChIKey: FBSSYKYJUVRIDP-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.58, ALogP 2.89, HBA 4, HBD 5, PSA 106.27, QED 0.27
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: WTAWLHLLPRQFDC-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.58, ALogP 2.89, HBA 4, HBD 5, PSA 106.27, QED 0.27
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1
InChIKey: QYTUZIWLELWSHU-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 473.42, ALogP 2.5, HBA 4, HBD 5, PSA 106.27, QED 0.3
Compound (SMILES): COC(=O)c1ccc(CN2CCC(CNC(=O)CNC(=N)N)(Nc3ccccc3)CC2)cc1
InChIKey: VBJVJMPJFWOQSS-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 452.56, ALogP 1.52, HBA 6, HBD 5, PSA 132.57, QED 0.22
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: RGNAMSRVPXMXMY-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 443.6, ALogP 3.26, HBA 3, HBD 4, PSA 94.24, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1
InChIKey: JKXJEIOISVQKNB-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.43, ALogP 3.42, HBA 3, HBD 4, PSA 94.24, QED 0.36
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2ccc3ccccc3c2)CCN(Cc2ccccc2)CC1
InChIKey: KWCCRLUVBBXLLW-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 443.6, ALogP 3.26, HBA 3, HBD 4, PSA 94.24, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: JEMOABHCELGQSD-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 469.63, ALogP 3.78, HBA 3, HBD 4, PSA 94.24, QED 0.28
Compound (SMILES): COC(=O)C(NC(=O)N1CCc2nc(-c3ccc(OC)cc3C)c3c(c2C1)COC(c1ccccc1)C3)C(C)C
InChIKey: DBCQQBUGVHHYKY-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 543.66, ALogP 5.14, HBA 6, HBD 1, PSA 89.99, QED 0.43
Compound (SMILES): CN(C)CC1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CCC(CN(C)C)C1=O)O2
InChIKey: FEHKQTCFKALTRL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.43, ALogP 4.7, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CC(C)C1Cc2c(C#N)c(N)n(C)c(=S)c2CO1
InChIKey: POGMJOBNLOMCME-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 263.37, ALogP 2.31, HBA 5, HBD 1, PSA 63.97, QED 0.79
Compound (SMILES): C/C(N)=C(\C#N)C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIKey: KWWYTJBDJJMHJQ-ATVHPVEESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.37, ALogP 2.72, HBA 6, HBD 1, PSA 98.11, QED 0.51
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KXGVEGMKQFWNSR-FIEFJKFTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YFGQJKBUXPKSAW-YSTAXILLSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 969.13, ALogP 1.64, HBA 19, HBD 7, PSA 268.05, QED 0.11
Compound (SMILES): CO[C@H]1[C@@H](O)[C@@H](O)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1O
InChIKey: OEYCAIBAHDBVQM-GQOSNDETSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 552.66, ALogP 1.01, HBA 10, HBD 5, PSA 155.14, QED 0.25
Compound (SMILES): CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(O)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FHZDKHDHHFVVNB-VAUUHOLUSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 971.1, ALogP 0.37, HBA 20, HBD 8, PSA 288.28, QED 0.1
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)[C@H](N)CCCCN)CC[C@@H]12
InChIKey: QCJMDCQDWLPFLZ-DXFUSINHSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 13501 nM (pChEMBL 4.869999885559082)
Descriptors: MW 420.64, ALogP 3.76, HBA 5, HBD 3, PSA 98.57, QED 0.45
Compound (SMILES): C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1ccc2ccccc2c1O
InChIKey: DCPZWPYLSMMJKM-UHFFFAOYSA-M
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10516 nM (pChEMBL 4.980000019073486)
Descriptors: MW 256.37, ALogP 3.34, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): C[C@]12CC[C@H](OC(=O)[C@@H](N)CCCCN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: AKICPMVOCVQZRT-HCERWSKXSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 434.67, ALogP 4.15, HBA 5, HBD 3, PSA 98.57, QED 0.43
Compound (SMILES): Cl.N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VNPAGZLSOUNWEV-CLMZAUNVSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](CC(O)C5[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)C34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JBGYSAVRIDZNKA-BPMOMIGSSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54676 nM (pChEMBL 4.26200008392334)
Descriptors: MW 801.02, ALogP 1.36, HBA 14, HBD 9, PSA 228.22, QED 0.17
Compound (SMILES): C/C(N)=C(\C#N)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1
InChIKey: DBMXDUZCBIILOO-SDXDJHTJSA-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 404.5, ALogP 3.17, HBA 7, HBD 1, PSA 101.77, QED 0.29
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1
InChIKey: WRMRKHYCNSACQD-VAWYXSNFSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 359.48, ALogP 3.32, HBA 8, HBD 2, PSA 104.69, QED 0.46
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1
InChIKey: QFJUYMMIBFBOJY-UXZRXANASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.74, ALogP 5.71, HBA 4, HBD 3, PSA 69.92, QED 0.45
Compound (SMILES): COc1ccccc1/C=C/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: SSSNDPJLLSIZBQ-MLBLMHQHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.42, ALogP 3.91, HBA 5, HBD 0, PSA 48.52, QED 0.66
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)C(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DFWCSGAJNBBVMR-MNKKTCHRSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 446.63, ALogP 4.89, HBA 4, HBD 2, PSA 91.67, QED 0.64
Compound (SMILES): C[C@H]([C@@H](O)[C@@H](O)[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HFEWNUSXLMSJMY-BCAYFTCUSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 624.86, ALogP 4.67, HBA 8, HBD 4, PSA 167.66, QED 0.28
Compound (SMILES): C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WTKHNNBTZRMAFP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 632.73, ALogP 4.7, HBA 6, HBD 2, PSA 99.5, QED 0.14
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@@H]41
InChIKey: NEWMWGLPJQHSSQ-PSDKAYTQSA-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 676.84, ALogP 3.03, HBA 11, HBD 4, PSA 156.67, QED 0.2
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(S(=O)(=O)O)o2)cc1
InChIKey: QFEXCWPIMSQYML-WSDLNYQXSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 436.53, ALogP 3.77, HBA 6, HBD 2, PSA 118.2, QED 0.37
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc(Br)cc2)c2ccccc2n1Cc1ccccc1
InChIKey: NUUCTKYZEGKTHS-UHFFFAOYSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6412 nM (pChEMBL 5.190000057220459)
Descriptors: MW 420.31, ALogP 4.62, HBA 4, HBD 1, PSA 50.78, QED 0.47
Compound (SMILES): CN(C)CCCO/N=C(\c1ccccc1)c1ccncc1.O=C(O)C(=O)O
InChIKey: AEGWGJHONLNOBQ-ZJSKVYKZSA-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 283.38, ALogP 2.8, HBA 4, HBD 0, PSA 37.72, QED 0.45
Compound (SMILES): Br.O=C(CCN1CCOCC1)c1ccc(N2CCCCC2)cc1
InChIKey: XMURZXALJYXGTJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.42, ALogP 2.58, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(S(=O)(=O)O)o2)c1
InChIKey: RMXIRIHCQZTQMH-GIJQJNRQSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.42, ALogP 2.49, HBA 6, HBD 2, PSA 118.2, QED 0.43
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCCCC2
InChIKey: QQRPDSIFWASQPQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.36, ALogP 3.2, HBA 4, HBD 1, PSA 49.81, QED 0.56
Compound (SMILES): CN1C(=O)C(C(=N)NNC(=O)c2ccc(F)cc2)C2CC1(C)Oc1ccccc12
InChIKey: BCFDQSLLTALEOU-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 396.42, ALogP 2.41, HBA 4, HBD 3, PSA 94.52, QED 0.41
Compound (SMILES): CCOC(=O)c1c(N)sc(=S)c2c1CCC2
InChIKey: VWOJESZFVONLRW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  52030 nM (pChEMBL 4.283999919891357)
Descriptors: MW 255.36, ALogP 2.73, HBA 5, HBD 1, PSA 52.32, QED 0.65
Compound (SMILES): Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-FXQIFTODSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.25, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CNCCO
InChIKey: GLWKVBMAXIHLJD-FAWMDMTCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.56, ALogP 3.73, HBA 3, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): COc1cc2nc(=S)n(Cc3cccs3)c(N)c2cc1OC
InChIKey: MYGHPOFVHXRCBT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 333.44, ALogP 3.47, HBA 7, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)sc(=S)c2CS1
InChIKey: PSEXSPQRPGTQJZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.43, ALogP 3.5, HBA 5, HBD 1, PSA 49.81, QED 0.73
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
InChIKey: LROMJUZVIXUUQW-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 313.45, ALogP 3.49, HBA 5, HBD 1, PSA 53.05, QED 0.86
Compound (SMILES): COc1ccc(Cn2c(N)c3cc(OC)c(OC)cc3nc2=S)cc1Cl
InChIKey: LHIDDVFXUUCONU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.88, ALogP 4.08, HBA 7, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): COc1cc2nc(=S)n(Cc3ccccc3Cl)c(N)c2cc1OC
InChIKey: SJLSEFNDRAIATL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 361.85, ALogP 4.07, HBA 6, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): Nc1c2[nH]c(-c3ccccc3)nc(=O)c2nc(=O)n1-c1ccccc1
InChIKey: NMCWHNRQQFULQG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.34, ALogP 1.72, HBA 6, HBD 2, PSA 106.66, QED 0.58
Compound (SMILES): COC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=CC1=O
InChIKey: ZNGMSKAAMPYHMD-FLIBITNWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.46, ALogP 0.95, HBA 9, HBD 1, PSA 119.89, QED 0.79
Compound (SMILES): C=CCC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=C(OC)C1=O
InChIKey: FOUGXPIUESMAMU-JLHYYAGUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.52, ALogP 1.9, HBA 9, HBD 1, PSA 119.89, QED 0.66
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey: QKDFXHKCEBRIBS-FWHCNOIFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 989.2, ALogP 0.54, HBA 19, HBD 11, PSA 304.21, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: XOMRRQXKHMYMOC-OAQYLSRUSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.62, ALogP 4.23, HBA 4, HBD 0, PSA 66.43, QED 0.19
Compound (SMILES): CC1=C(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12
InChIKey: YHGXHXTZNBXLKF-RVKDJADKSA-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 430.63, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: TZABRSKNZQQCGP-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 252.36, ALogP 2.78, HBA 5, HBD 1, PSA 59.04, QED 0.72
Compound (SMILES): CC(N)=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: IECUDFYLQIEBNH-ZROIWOOFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 229.28, ALogP 1.93, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): Clc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1
InChIKey: PREKDTJSKUFLIB-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 435.71, ALogP 6.05, HBA 4, HBD 0, PSA 43.6, QED 0.34
Compound (SMILES): COc1cc2nc(=S)n(CCc3ccccc3)c(N)c2cc1OC
InChIKey: DWYUHACDBIUHFA-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 341.44, ALogP 3.61, HBA 6, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
InChIKey: ASMOUVFUKZIYNJ-RUIBFQCDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C(=CN)C(=O)C1
InChIKey: JFHVFURHVOBZQM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 167.21, ALogP 0.79, HBA 3, HBD 1, PSA 60.16, QED 0.43
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C=C1C(=N)N2N=C(C(C)C)SC2=NC1=O
InChIKey: OOGOKBMDBADBAK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.91, ALogP 4.11, HBA 6, HBD 1, PSA 86.7, QED 0.77
Compound (SMILES): CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
InChIKey: XVPDYXAGXFYVDG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.52, ALogP 3.82, HBA 8, HBD 2, PSA 120.68, QED 0.64
Compound (SMILES): CC(N)=C1C(=O)CC(C)(C)CC1=O
InChIKey: JGRSKUVLWOTDOX-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 181.24, ALogP 1.18, HBA 3, HBD 1, PSA 60.16, QED 0.45
Compound (SMILES): Nc1c2ccccc2nc(=S)n1-c1ccccc1
InChIKey: PQGGVDUFBMMPQX-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 253.33, ALogP 3.34, HBA 4, HBD 1, PSA 43.84, QED 0.68
Compound (SMILES): CCC1(C)Cc2c(C#N)c(N)n(N)c(=S)c2CO1
InChIKey: JEJSVXCMDMDHNX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 264.35, ALogP 1.63, HBA 6, HBD 2, PSA 89.99, QED 0.59
Compound (SMILES): CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C
InChIKey: AGBCLJAHARWNLA-UETHEVOBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 785.03, ALogP 2.15, HBA 13, HBD 9, PSA 218.99, QED 0.12
Compound (SMILES): CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: DWOZBVPZDFQNFG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.39, ALogP 3.17, HBA 5, HBD 1, PSA 59.04, QED 0.79
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCCC2
InChIKey: ZTVYCPUACCAUGH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.34, ALogP 2.81, HBA 4, HBD 1, PSA 49.81, QED 0.69
Compound (SMILES): NC1=C2C(=O)c3ccccc3C(=O)C2=C(N)CC1
InChIKey: SSGALQHXKMAJTL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.26, ALogP 1.28, HBA 4, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3Cl)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: LZQGEZNOSOANRO-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.3, ALogP 3.51, HBA 7, HBD 0, PSA 71.05, QED 0.45
Compound (SMILES): CC(C)C1Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: KJMPBHMMJSMXGO-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 266.39, ALogP 3.03, HBA 5, HBD 1, PSA 59.04, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: PSHXNVGSVNEJBD-LJQANCHMSA-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 371.56, ALogP 3.45, HBA 4, HBD 0, PSA 66.43, QED 0.22
Compound (SMILES): CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: UFAHZIUFPNSHSL-MRVPVSSYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.26, ALogP -0.85, HBA 4, HBD 0, PSA 66.43, QED 0.43
Compound (SMILES): COc1cc2nc(=S)n(CCCN3CCOCC3)c(N)c2cc1OC
InChIKey: ARRCDBJNLBSMND-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.47, ALogP 2.09, HBA 8, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): COC(=O)C1C(=O)/C(=C(\C)N)C(=O)CC1(C)C
InChIKey: YAVIOYHOSMCACF-SOFGYWHQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.27, ALogP 0.58, HBA 5, HBD 1, PSA 86.46, QED 0.31
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=S)c2CO1
InChIKey: XMLPEVVGVVSTTD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.41, ALogP 3.51, HBA 5, HBD 1, PSA 63.97, QED 0.82