lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)c1
InChIKey: YCGXSCJWPHSXLX-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 322.32, ALogP 3.34, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCCSc1ccc(C)cc1
InChIKey: VZAGUJDYNMRTEI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.94, ALogP 4.96, HBA 3, HBD 2, PSA 33.62, QED 0.25
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCCc3c[nH]c4ccc(C)cc34)CC2=O)cc1
InChIKey: HKLOCIZYFMKZLV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 3.59, HBA 3, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc(-n3cccn3)nc2)c1
InChIKey: BLJSCFDMIUARLV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.34, ALogP 2.54, HBA 6, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(O)nc2c1
InChIKey: QTQLOLPAYJQSQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.56, ALogP 3.92, HBA 8, HBD 1, PSA 89.19, QED 0.6
Compound (SMILES): NC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: NQDOZFDFYLKTHF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.4, ALogP 1.75, HBA 3, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): CN1C(=O)CC(P(=O)(c2ccccc2)c2ccccc2)N(C)C1=O
InChIKey: BHSXVPZFIWAEKX-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 342.34, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Cc1ccc(SCCN2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: GHFSCEVBKWAFQF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.51, ALogP 3.9, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1
InChIKey: ZBNBGBHHMXWEFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.43, ALogP 2.96, HBA 5, HBD 2, PSA 65.36, QED 0.82
Compound (SMILES): CN1CCN(c2ncc(C=O)s2)CC1
InChIKey: TUJAFVJUJXMFEG-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 211.29, ALogP 0.71, HBA 5, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): CC1(C)COC(c2cc([N+](=O)[O-])ccc2Cl)=N1
InChIKey: JOAIXNQNNOGHIF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 254.67, ALogP 2.8, HBA 4, HBD 0, PSA 64.73, QED 0.6
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CCC1CCCC1)OCO2
InChIKey: RZYSRRQSIYSDOY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.36, ALogP 3.53, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O
InChIKey: VWTAANSXAJIZJX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.35, ALogP 1.96, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): CC(N=C(S)Nc1cccc(F)c1)C(c1cccs1)N1CCOCC1
InChIKey: DNWDKRSFUCOBDM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.53, ALogP 4.05, HBA 4, HBD 2, PSA 36.86, QED 0.47
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2cc([N+](=O)[O-])ccc21)Nc1ccccc1Cl
InChIKey: GQJDTSCFZWGOQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.81, ALogP 4.36, HBA 5, HBD 1, PSA 94.24, QED 0.31
Compound (SMILES): COc1ccc2[nH]c(S)nc2c1
InChIKey: KOFBRZWVWJCLGM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 180.23, ALogP 1.86, HBA 3, HBD 2, PSA 37.91, QED 0.66
Compound (SMILES): Cc1ccccc1OCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JIORFTMRGPUWON-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 360.41, ALogP 4.47, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: BUBCOZDKXIXSCP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.43, ALogP 3.15, HBA 5, HBD 0, PSA 60.44, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1
InChIKey: BNLYICKSAYBHNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.46, ALogP 3.71, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)c(Br)c1
InChIKey: HOTKWWAUBCEXGT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 485.4, ALogP 5.61, HBA 4, HBD 2, PSA 79.29, QED 0.46
Compound (SMILES): Cc1noc(C)c1CCC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIKey: MXURBVDTZSWSMN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.5, ALogP 3.84, HBA 4, HBD 1, PSA 75.44, QED 0.69
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)C(C#N)(C#N)C3=CCCCC32)c2ccccc21
InChIKey: PEZJSTDHNRFYFO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.4, ALogP 2.41, HBA 5, HBD 1, PSA 117.7, QED 0.72
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C/c3ccc(C)o3)c2)o1
InChIKey: HOKVZBUGMQEHAA-HZOWPXDZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.41, ALogP 4.7, HBA 6, HBD 2, PSA 127.62, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(ccc3ccccc32)oc1=O
InChIKey: JANLYWIAHZKILD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.35, ALogP 4.21, HBA 4, HBD 1, PSA 68.54, QED 0.45
Compound (SMILES): O=C1CC(c2cccs2)c2cc3c(cc2N1)OCCO3
InChIKey: FLUZLSXGOKVFFO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.34, ALogP 2.99, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YTYRWFKJCJRBPF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.37, ALogP 1.18, HBA 6, HBD 3, PSA 147.51, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)c1sccc1Oc1ccc([N+](=O)[O-])cc1F
InChIKey: NFZIWYBXFGDOMK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.35, ALogP 4.84, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): CC(=O)Cn1c2ccccc2n2nc(CCC(=O)O)c(=O)nc12
InChIKey: AZYWKIIWRUIEAR-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 314.3, ALogP 0.65, HBA 7, HBD 1, PSA 106.56, QED 0.74
Compound (SMILES): CC1CN(S(=O)(=O)Cc2ccccc2)CC(C)O1
InChIKey: QNPFRXDZVWZBGY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.37, ALogP 1.63, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): COc1ccc(N=C(S)NC2CC3CCC2C3)c(OC)c1
InChIKey: XFHDZNYOXSXEGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.43, ALogP 3.4, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): CC(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)CC1
InChIKey: SLMVCFXQUBENRP-RIYZIHGNSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.34, ALogP 1.01, HBA 5, HBD 0, PSA 82.87, QED 0.6
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1cccc(Cl)c1
InChIKey: GPJJDLAEOMLTON-ZROIWOOFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.9, ALogP 3.76, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1
InChIKey: QDKPNKIJZXQWPA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.39, ALogP 1.55, HBA 5, HBD 1, PSA 71.11, QED 0.89
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: NIRNVOUEYNAKQN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.86, ALogP 2.64, HBA 6, HBD 2, PSA 110.4, QED 0.66
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DOFCPARQRXDDSX-HERUPUMHSA-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 603.37, ALogP -0.76, HBA 8, HBD 6, PSA 228.65, QED 0.15
Compound (SMILES): O=c1ccc2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)cc2o1
InChIKey: JNJPDGWIUWNXAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.68, ALogP 4.15, HBA 5, HBD 0, PSA 82.58, QED 0.41
Compound (SMILES): Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: MOTYSJJSCLTHLS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.5, ALogP 3.78, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: PDXWEDPGKPWEPA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 592.5, ALogP 6.03, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): COc1ccccc1N=C(S)N(CCc1ccc(OC)c(OC)c1)Cc1ccccn1
InChIKey: GLARZHVCGFQLFQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.57, ALogP 4.77, HBA 5, HBD 1, PSA 56.18, QED 0.3
Compound (SMILES): CC(C)CN1C(=O)/C(=C(/C#N)C(=O)NC2CCCCC2)c2ccccc21
InChIKey: QKAULYITMLHXNX-ZPHPHTNESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 1, PSA 73.2, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1N=NC2C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIKey: FARYJTWZEQLXHM-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 411.85, ALogP 2.89, HBA 6, HBD 1, PSA 94.44, QED 0.78
Compound (SMILES): CCOc1ccc2[nH]c(NCCO)nc2c1
InChIKey: WBOZZYVRQGMWHG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 221.26, ALogP 1.37, HBA 4, HBD 3, PSA 70.17, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(N=Nc2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIKey: CBTVICGCXKAORE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.37, ALogP 3.9, HBA 7, HBD 0, PSA 88.92, QED 0.46
Compound (SMILES): Cc1nc(N2CCOCC2)sc1C(=O)NN
InChIKey: SFOYVDNMMBLLAI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.3, ALogP -0.11, HBA 6, HBD 2, PSA 80.48, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC
InChIKey: GTVFEPGYNGGSIR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.49, ALogP 2.35, HBA 7, HBD 1, PSA 110.97, QED 0.76
Compound (SMILES): CC1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C)C1=O
InChIKey: QZWBWWQHXCDALU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.27, ALogP 2.58, HBA 6, HBD 0, PSA 98.87, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccs1)c1cc(Cl)ccc1OC(=O)N1CCOCC1
InChIKey: YWPHLHGEWSHSEU-SNAWJCMRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.85, ALogP 4.13, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
InChIKey: KOWFRUBMSHYORP-BOPFTXTBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  11930 nM (pChEMBL 4.922999858856201)
Descriptors: MW 466.83, ALogP 3.55, HBA 6, HBD 2, PSA 126.15, QED 0.33
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1
InChIKey: SLVOBDYJIHVATI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.32, ALogP 2.9, HBA 5, HBD 1, PSA 110.68, QED 0.76
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1
InChIKey: GSSGKJSERKFSTO-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.44, ALogP 1.78, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): O=C(NCc1ccncc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FBTGUJKTSWDXFD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.2, ALogP 2.71, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): O=C1CCC(=O)N1CNc1ccccn1
InChIKey: JFSVMQBWCVYVBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.22, ALogP 0.6, HBA 4, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CC2)ccc1N1CCOCC1
InChIKey: PQXVZUDHIBTBSQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.51, ALogP 2.68, HBA 6, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): Oc1c2nc3ccc(F)cc3c-2ncn1CCN1CCOCC1
InChIKey: JQPOLSPYNDRZSQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.34, ALogP 1.71, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NN=C(C)/C=C(\O)c2ccccc2)cc1
InChIKey: NDSBHADIGKLRGP-NCZPOJDWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.35, ALogP 3.4, HBA 4, HBD 2, PSA 70.92, QED 0.5
Compound (SMILES): COC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: KFQPLDGBOHNNAC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.41, ALogP 3.49, HBA 5, HBD 0, PSA 52.08, QED 0.41
Compound (SMILES): CCN(CC)P(=O)(c1n(CC)cc[n+]1CC)N(CC)CC.[I-]
InChIKey: XRQSTUQQSQPFTB-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.42, ALogP 2.32, HBA 2, HBD 0, PSA 32.36, QED 0.52
Compound (SMILES): COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3ccco3)c2)c1
InChIKey: JEQDLBVKDLQUDK-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 19877 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.34, ALogP 2.78, HBA 4, HBD 2, PSA 84.33, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIKey: OWTLDMOMHZQGCT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.31, ALogP 2.54, HBA 6, HBD 2, PSA 93.06, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1
InChIKey: MATRAYCUGLHEAQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.83, ALogP 0.86, HBA 5, HBD 2, PSA 119.22, QED 0.77
Compound (SMILES): Cc1ccc(NNC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1
InChIKey: NKIGFSGGTQFESG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.48, ALogP 4.29, HBA 4, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): COc1ccc(-c2[nH]ncc2CNC(C)Cc2cccc(C)n2)cc1F
InChIKey: NCVNQBPMQZEXJB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.43, ALogP 3.65, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O
InChIKey: JGZOXTSCOZGQNQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 394.34, ALogP 3.63, HBA 8, HBD 0, PSA 105.18, QED 0.29
Compound (SMILES): CCn1cnc2c1c(=O)n(Cc1nnc3n1-c1ccccc1SC3)c(=O)n2Cc1ccccc1
InChIKey: NRMSEKVXMCBUJX-UHFFFAOYSA-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 471.55, ALogP 2.66, HBA 10, HBD 0, PSA 92.53, QED 0.39
Compound (SMILES): COc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: DXZRTRXSCVWZSL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.33, ALogP 3.03, HBA 6, HBD 1, PSA 65.11, QED 0.8
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)c1N
InChIKey: QHMZHYKUJZGGCY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 548.6, ALogP 3.19, HBA 8, HBD 3, PSA 153.53, QED 0.31
Compound (SMILES): Cc1ccc(CNC(=O)CCCCCNc2nc(S)nc3ccccc23)cc1
InChIKey: KUVNBXLFUYFDKH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.54, ALogP 4.52, HBA 5, HBD 3, PSA 66.91, QED 0.28
Compound (SMILES): CSc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1
InChIKey: VSYGRLIDOWVEGS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.52, ALogP 5.95, HBA 3, HBD 4, PSA 106.18, QED 0.24
Compound (SMILES): CCOc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc(OCC)c1OCC
InChIKey: HFWHGADOCNJMAS-NDENLUEZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.56, ALogP 3.74, HBA 8, HBD 1, PSA 107.06, QED 0.48
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: VCGYNRNTEBKAIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.44, ALogP 4.19, HBA 8, HBD 2, PSA 110.05, QED 0.51
Compound (SMILES): Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3S(C)(=O)=O)cc2c1
InChIKey: ZGHGMHHPKWMZLU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.93, ALogP 4.37, HBA 5, HBD 0, PSA 62.63, QED 0.61
Compound (SMILES): Cc1ccc(CSCCNC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1
InChIKey: XRLAWBUXPSSHEO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.6, ALogP 3.43, HBA 4, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): Cc1ccc(-c2csc3nc(CN(C)Cc4ccccc4)nc(O)c23)cc1
InChIKey: WDONVFSQRJZLAA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.5, ALogP 5, HBA 5, HBD 1, PSA 49.25, QED 0.53
Compound (SMILES): O=C(Oc1ccccc1C(=O)N1CCOCC1)c1cccc(Br)c1
InChIKey: VJEASGIRNDOKGH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.23, ALogP 3.14, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CC(C)(CN1CCCC1)NS(=O)(=O)c1ccccc1.Cl
InChIKey: YHHBHYYXQFLYDN-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.41, ALogP 1.84, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: BUUYJEWCWICTHU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.87, ALogP 4.57, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): N#CC(c1ccncc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1
InChIKey: VGLVROJLBRNJSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.77, ALogP 3.25, HBA 5, HBD 0, PSA 62.04, QED 0.82
Compound (SMILES): CC1(c2ccc(O)cc2)NC(=O)N(c2ccccc2)N1
InChIKey: SQVHGSURAIUIHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.3, ALogP 2.3, HBA 3, HBD 3, PSA 64.6, QED 0.78
Compound (SMILES): Cc1ccc(CC(=O)NC2CCN(C)CC2)cc1
InChIKey: YWQBYLMBCRESQM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.35, ALogP 1.75, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): N#Cc1c(Nc2cccc(F)c2)sc2c(O)cc(O)nc12
InChIKey: QUYUSYKRTLHZPF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.3, ALogP 3.46, HBA 6, HBD 3, PSA 89.17, QED 0.67
Compound (SMILES): CCCn1c(NC(=O)c2ccc(F)cc2)nc2ccccc21
InChIKey: KFZGXNZIBRIUJG-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 297.33, ALogP 3.84, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCc1ccccn1
InChIKey: HZMNMEDXDDQXBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.92, ALogP 3.76, HBA 6, HBD 1, PSA 81.81, QED 0.42
Compound (SMILES): Cc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)NCc3ccco3)c3ccccc32)c1
InChIKey: VUFLSYNVLFSVIG-RCCKNPSSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.52, ALogP 5.15, HBA 5, HBD 1, PSA 80.19, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)/C=C1\SC(=O)NC1=O
InChIKey: HQNNUDVJGIQTJK-TWGQIWQCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.29, ALogP 1.8, HBA 4, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cn3cccc(C)c3n2)c1OC
InChIKey: DIMVJGVLOZDYKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.53, ALogP 1.67, HBA 7, HBD 2, PSA 97.2, QED 0.54
Compound (SMILES): C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3Cl)n2)s1
InChIKey: XFWWFORAGHXJTI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.39, ALogP 6.53, HBA 6, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
InChIKey: WTFVDPWAUMHNLS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 5.13, HBA 5, HBD 1, PSA 78.92, QED 0.6
Compound (SMILES): COc1ccc(C(C#N)Nc2ccccc2C)cc1
InChIKey: VVKMAVNKLAFJPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.32, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.9
Compound (SMILES): Cc1nc2ccccc2cc1OCc1ccc(F)cc1
InChIKey: UCKMAYAEGOOXBZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.3, ALogP 4.26, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)c2cccs2)C2CCS(=O)(=O)C2)cc1
InChIKey: GRKZUKLCXASQRO-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2648 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.57, ALogP 3.42, HBA 5, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCCC(C)C3)c(C)c2oc1=O
InChIKey: DUXHLOHOSJTXSW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.46, ALogP 2.76, HBA 6, HBD 0, PSA 86.05, QED 0.57