lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc3c(cc2c1)CN(Cc1ccco1)/C(=N\CC1CCCO1)S3
InChIKey: ROBCXNPTPOORGP-GHVJWSGMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.51, ALogP 4.78, HBA 5, HBD 0, PSA 50.86, QED 0.64
Compound (SMILES): Sc1nnc(-c2[nH]nc3c2CCC3)n1/N=C/C=C/c1ccco1
InChIKey: QNHXZESVEAJTLD-JJJMAJKISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.38, ALogP 2.59, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc3c(C)cccc23)cc1
InChIKey: IIXNYNKYJQIFJG-UDWIEESQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  68940 nM (pChEMBL 4.1620001792907715)
Descriptors: MW 305.38, ALogP 4.31, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccccc2O)n(N)c1=O
InChIKey: RQRJIIURDVCNNU-LZYBPNLTSA-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 302.34, ALogP 0.8, HBA 8, HBD 3, PSA 118.42, QED 0.44
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccnc3ccccc23)cc1
InChIKey: DXWGKCVPDCCDQP-YBFXNURJSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: KWAMLKJCMIPJPG-UFFVCSGVSA-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 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 389.24, ALogP 4.63, HBA 5, HBD 2, PSA 79.51, QED 0.49
Compound (SMILES): O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SDYUMPAATOFHQA-WSDLNYQXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.47, ALogP 3.37, HBA 5, HBD 3, PSA 90.79, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1
InChIKey: ZSURAMXESAHSGZ-LQKURTRISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 505.56, ALogP 4.09, HBA 8, HBD 2, PSA 135.78, QED 0.26
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: ILFFIBAPSBQSEU-CIAFOILYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 433.94, ALogP 4.27, HBA 5, HBD 2, PSA 87.63, QED 0.45
Compound (SMILES): COc1ccc(/N=c2\cc(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: WPOZDTNLQLMWQF-DARPEHSRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.41, ALogP 5.35, HBA 4, HBD 0, PSA 43.96, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1
InChIKey: VJUNLCDAPXNXGM-XDHOZWIPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of procaspase-3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 > 85267 nM (pChEMBL 4.068999767303467)
Descriptors: MW 330.46, ALogP 3.12, HBA 4, HBD 2, PSA 52.8, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: GUEJNENARRDKCZ-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.4, ALogP 3.4, HBA 7, HBD 1, PSA 86.21, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\C(Br)=C\c3ccccc3)CC2)cc1
InChIKey: DVVNCGSTTLCXHD-DCUOGXPFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.35, ALogP 4.53, HBA 3, HBD 0, PSA 18.84, QED 0.69
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccs1
InChIKey: WIIICVDDUPCHDQ-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 273.39, ALogP 4.19, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIKey: YRKHMMSNNIQPFI-YDZHTSKRSA-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 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 394.81, ALogP 4.7, HBA 5, HBD 2, PSA 87.99, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/n2c(S)nnc2-c2ccccc2)c1
InChIKey: DEGJTLKSRJXTQL-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.35, ALogP 2.73, HBA 8, HBD 2, PSA 106.44, QED 0.33
Compound (SMILES): CC(C)c1ccc(/C=N/N2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: RGHNYAKLUZWMPZ-CLNHMMGSSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.35, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): CNc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1
InChIKey: XXDSUNHJBMHGEY-VOTSOKGWSA-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 303.34, ALogP 3.51, HBA 6, HBD 2, PSA 84.27, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Cl)c1cc(O)ccc1O
InChIKey: JRPYLHYQIOUTAV-YBFXNURJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.85, ALogP 3.52, HBA 5, HBD 3, PSA 81.92, QED 0.42
Compound (SMILES): Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1
InChIKey: OZMDDVPOMNKRFK-LDADJPATSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 261.33, ALogP 3.99, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Oc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: KPLUVIWNJYXFQT-WOJGMQOQSA-N
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): Cc1cccc(N/C=C/C(=O)c2cccs2)c1C
InChIKey: XEZVLMLBZQVCKJ-CMDGGOBGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.36, ALogP 4.17, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1O
InChIKey: OYIDIMLRONJMSI-RQZCQDPDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.8, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccccc2)nc1C
InChIKey: UFNAEUOXECFKRF-XDHOZWIPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.41, ALogP 3.98, HBA 5, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(/N=C/[C@H]4C(C)C=C(C)CC4C)c(=O)[nH]c3c2c1
InChIKey: VJKINILCVSZAGY-HWQYGAMVSA-N
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.45, ALogP 3.25, HBA 5, HBD 2, PSA 92.24, QED 0.54
Compound (SMILES): CC(/C=C(\O)c1ccncc1)=N\c1ccccc1O
InChIKey: UONIRHZLGOAOSO-JBOZTJCHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.29, ALogP 3.48, HBA 4, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1cccnc1
InChIKey: CBNVOALXDDPCQD-LICLKQGHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.36, ALogP 3.12, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): C(=C/c1ccccc1)\C=N\N1CCN(c2ccccn2)CC1
InChIKey: DYJPBWZMZVMRSW-XCHVBMRISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.39, ALogP 2.9, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): O=S1(=O)N=C(N/N=C/c2ccccn2)c2ccccc21
InChIKey: FNDKLFKQYSBGON-OQLLNIDSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.32, ALogP 1.15, HBA 5, HBD 1, PSA 83.78, QED 0.66
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: FZDVRBREMLZSLX-WSDLNYQXSA-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 406.83, ALogP 3.4, HBA 7, HBD 1, PSA 98.2, QED 0.39
Compound (SMILES): N#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2
InChIKey: JUPIDLYUQINAID-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.38, ALogP 3.54, HBA 4, HBD 1, PSA 54.74, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(C(F)(F)F)c1
InChIKey: MXDHUQOHVGOBBW-SRZZPIQSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 1, PSA 67.07, QED 0.67
Compound (SMILES): COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1OC
InChIKey: HPBHQNVIOBKNIR-LPYMAVHISA-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 4.59, HBA 5, HBD 0, PSA 67.75, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)[nH]n2)s1
InChIKey: MTUYXGPNTGJRRQ-CEGJKDKLSA-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 336.42, ALogP 3.88, HBA 4, HBD 2, PSA 70.14, QED 0.55
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: JSDHSJVUINYUGH-QGMBQPNBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.32, ALogP 1.82, HBA 8, HBD 3, PSA 143.52, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=c2\sc3n(c2=O)CCCN=3)cc1
InChIKey: JWUSLKLZGDDQJI-RAXLEYEMSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 287.39, ALogP 0.83, HBA 5, HBD 0, PSA 37.6, QED 0.82
Compound (SMILES): Cc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: DFOGHVCWIVLHST-WGOQTCKBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.47, ALogP 4.19, HBA 5, HBD 1, PSA 68.51, QED 0.37
Compound (SMILES): Br.OCCn1c(-c2ccc3c(c2)OCO3)cs/c1=N\c1ccccc1
InChIKey: MLGIAFLAUYFVIV-TVWXOORISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.4, ALogP 3.17, HBA 6, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1
InChIKey: FPVWONMODUMUJO-LSHDLFTRSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 12438 nM (pChEMBL 4.909999847412109)
Descriptors: MW 447.9, ALogP 3.32, HBA 7, HBD 2, PSA 109.58, QED 0.47
Compound (SMILES): CCSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1
InChIKey: WJWHKLCNXGDWBW-YDZHTSKRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.51, ALogP 4.31, HBA 9, HBD 2, PSA 109.31, QED 0.35
Compound (SMILES): Sc1nncn1/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: OCVHGOBAFPJDOW-OQLLNIDSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.36, ALogP 1.29, HBA 7, HBD 1, PSA 55.54, QED 0.68
Compound (SMILES): Cc1ccccc1OCCOc1cccc(/C=N/NC(=O)Cc2nnc(N)s2)c1
InChIKey: GMTLMFNSJNJIFF-LPYMAVHISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.49, ALogP 2.58, HBA 8, HBD 2, PSA 111.72, QED 0.32
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: YEFJYDGJGVDVDJ-SRZZPIQSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.39, ALogP 4.15, HBA 6, HBD 1, PSA 85.35, QED 0.43
Compound (SMILES): CCCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccccc1Cl
InChIKey: VNHUSQSYRXNIKP-JQIJEIRASA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 4, HBA 7, HBD 1, PSA 85.42, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: ZPAPGYULPDKHOF-FCDQGJHFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.46, ALogP 4.55, HBA 8, HBD 1, PSA 99.08, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc(O)cc1
InChIKey: CRECUBHZFRMINT-DJKKODMXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.26, ALogP 3.17, HBA 3, HBD 2, PSA 61.69, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: OWQCVAGOYIOPDA-DTQAZKPQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  40830 nM (pChEMBL 4.388999938964844)
Descriptors: MW 261.37, ALogP 2.2, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): CC(=O)/C=C(\C)Nc1ccccc1O
InChIKey: DQRCPPWVTPMGHV-BQYQJAHWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.23, ALogP 2.3, HBA 3, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): CN(C)/C=N/c1ncc(C(=O)c2ccc3ccccc3c2)s1
InChIKey: IHHSPQVELDNNDN-YBFXNURJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.39, ALogP 3.75, HBA 4, HBD 0, PSA 45.56, QED 0.42
Compound (SMILES): Oc1nc2cc(/N=C/c3c(O)ccc4cc(Br)ccc34)ccc2[nH]1
InChIKey: AQWGSBHYJQLIAU-AWQFTUOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 382.22, ALogP 4.64, HBA 4, HBD 3, PSA 81.5, QED 0.44
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc(-c2ccccc2)o1
InChIKey: BIBQAFGYQABATM-UDWIEESQSA-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 302.34, ALogP 3.76, HBA 5, HBD 1, PSA 69.34, QED 0.59
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1OC
InChIKey: AVBMADUELRNCEM-ZMOGYAJESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.43, ALogP 4.16, HBA 7, HBD 1, PSA 81.52, QED 0.4
Compound (SMILES): CCc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1
InChIKey: XOXBMXGQYWBHPJ-SRZZPIQSSA-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 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.4, ALogP 2.37, HBA 6, HBD 2, PSA 125.14, QED 0.44
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(C)(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KAXGOGFCVGBBGH-ODLFYWEKSA-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 424.41, ALogP 3.06, HBA 10, HBD 1, PSA 163.27, QED 0.2
Compound (SMILES): COc1ccc(/C=N/N=C(\N)c2nonc2N)cc1
InChIKey: YBFDLDMEBSLOTC-MKMNVTDBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.26, ALogP 0.4, HBA 7, HBD 2, PSA 124.91, QED 0.47
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: IQCQUXNRSVBJTA-GIDUJCDVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.14, ALogP 2.11, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1
InChIKey: AEPLBJNNHCKHCC-YZSQISJMSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 414.51, ALogP 3.86, HBA 4, HBD 1, PSA 65.01, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(=O)C(CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZZKJKSIVYUCQBO-LQKURTRISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 520.61, ALogP 4.56, HBA 7, HBD 2, PSA 122.93, QED 0.2
Compound (SMILES): Cc1c(C(=O)N/N=C/c2c(O)ccc3ccccc23)nnn1-c1nonc1N
InChIKey: FEOPBRQYHUEHRQ-UFWORHAWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.35, ALogP 1.16, HBA 10, HBD 3, PSA 157.34, QED 0.35
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccc(O)cc1
InChIKey: AAMLNGFXXMFRGH-HYARGMPZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.48, ALogP 3.12, HBA 7, HBD 2, PSA 87.05, QED 0.5
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: SUBYZJBUYFAWAF-OPEKNORGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 82730 nM (pChEMBL 4.079999923706055)
Descriptors: MW 471.43, ALogP 2.78, HBA 10, HBD 3, PSA 174.66, QED 0.24
Compound (SMILES): O=C(/C=C(/NCCO)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: KFJZVRQFMOJCQE-YRNVUSSQSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 786 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.67, ALogP 2.55, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): Nc1scc2c(C(=O)N/N=C/c3ccc(Cl)cc3)nn(-c3ccccc3)c(=O)c12
InChIKey: UZUIXDBNICTEFW-AUEPDCJTSA-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  70640 nM (pChEMBL 4.151000022888184)
Descriptors: MW 423.89, ALogP 3.45, HBA 7, HBD 2, PSA 102.37, QED 0.39
Compound (SMILES): COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1O
InChIKey: CTCQKFMVJCBTET-QGMBQPNBSA-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 308.28, ALogP 3.13, HBA 5, HBD 2, PSA 63.08, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccc2Cl)c1
InChIKey: RWNPFSDTBKMRDL-OVCLIPMQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.69, ALogP 3.4, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIKey: DWLAPAUAIACWEG-DNTJNYDQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 356.64, ALogP 5.42, HBA 3, HBD 0, PSA 38.66, QED 0.39
Compound (SMILES): CN1/C(=C/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21
InChIKey: LZCHAVSEFVJHKB-XLECEWEHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 364.41, ALogP 3.62, HBA 5, HBD 1, PSA 87.84, QED 0.51
Compound (SMILES): COc1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1
InChIKey: ATGWZTWNHUIYMD-CXUHLZMHSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 284.27, ALogP 3.4, HBA 6, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1ccncc1
InChIKey: SXGQKRMDOXRNTQ-QOMWVZHYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.45, ALogP 1.61, HBA 9, HBD 0, PSA 117.15, QED 0.33
Compound (SMILES): O=C(N/N=C/C1C(c2ccccc2)C1(Cl)Cl)c1cccc(Br)c1
InChIKey: GXIXHYZWZPAUCO-UFFVCSGVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.11, ALogP 4.75, HBA 2, HBD 1, PSA 41.46, QED 0.44
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3c(O)ccc4ccccc34)sc1CC2
InChIKey: OMXLJPJHRBQBCC-ZMOGYAJESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.48, ALogP 5.53, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1ccccn1
InChIKey: SEAQZXSJRUUEAF-NTEUORMPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 228.25, ALogP 1.18, HBA 4, HBD 1, PSA 59.28, QED 0.63
Compound (SMILES): C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1C
InChIKey: YGVPPZWKNMHULZ-WSDLNYQXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.26, ALogP 4.44, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): O=C(O)c1ccc(/C=N/n2cc(-c3ccccc3)nc2S)cc1
InChIKey: NVEZQJOHJFDWDI-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.38, ALogP 3.42, HBA 5, HBD 2, PSA 67.48, QED 0.57
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: BHSUYXJASJNFAC-HYARGMPZSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 412.45, ALogP 2.52, HBA 7, HBD 1, PSA 106.3, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(N)=S)cc1
InChIKey: VSHYCEDNTUAAAQ-NTUHNPAUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 237.33, ALogP 1.64, HBA 3, HBD 2, PSA 59.64, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccccc1OC(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIKey: UOLMQYGIGJDZTP-UDWIEESQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.33, ALogP 3.17, HBA 7, HBD 1, PSA 124.04, QED 0.23
Compound (SMILES): C/C(=C\C(=S)Nc1ccccc1)Nc1ccc2ccccc2c1
InChIKey: XMGULROVIHQOQR-FYWRMAATSA-N
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.45, ALogP 5.6, HBA 2, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): CC(C)COc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JNCKNSXNGDOGFE-CIAFOILYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.48, ALogP 3.63, HBA 5, HBD 2, PSA 88.79, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: SHLKDTBOZOTQLN-VIZOYTHASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.24, ALogP 1.37, HBA 8, HBD 2, PSA 160.86, QED 0.47
Compound (SMILES): [O-][n+]1onc2c1CCC(=N/O)/C2=N\Nc1ccccc1
InChIKey: YFXLAGXFGCCWIV-FGMCQLMKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.25, ALogP 0.9, HBA 7, HBD 2, PSA 109.95, QED 0.48
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1c[nH]nn1
InChIKey: PPMOTFXNVORQKC-KGVSQERTSA-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 345.98, ALogP 2.79, HBA 4, HBD 2, PSA 74.16, QED 0.82
Compound (SMILES): Cn1/c(=N\C(=O)c2ccco2)sc2ccccc21
InChIKey: LMIMVAOOGHDALO-BUHFOSPRSA-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 258.3, ALogP 2.57, HBA 4, HBD 0, PSA 47.5, QED 0.67
Compound (SMILES): Cc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccccc1
InChIKey: JHDMTNMLQQZZTI-MSUUIHNZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 298.37, ALogP 3.4, HBA 4, HBD 0, PSA 47.5, QED 0.73
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/Nc3ccc(C(=O)O)cc3)cc2c1
InChIKey: HAVBZEKWUQYREM-KEBDBYFISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.78, ALogP 4.34, HBA 4, HBD 2, PSA 74.58, QED 0.42
Compound (SMILES): Oc1nc(N/N=C\c2ccc(F)cc2)nc2ccccc12
InChIKey: RHOGBDOTAYIYFJ-MFOYZWKCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 282.28, ALogP 2.92, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(F)cc2)ccc1O
InChIKey: GHNYZNHKSLDUON-YDZHTSKRSA-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 361.38, ALogP 4.61, HBA 5, HBD 1, PSA 59.12, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Br
InChIKey: RFLPYUZJKWECKD-YDZHTSKRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.35, ALogP 5.13, HBA 5, HBD 1, PSA 59.28, QED 0.34
Compound (SMILES): CC1CCCC(C)N1/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: AGDMTVLVWTVRJX-MKILNOHCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.36, ALogP 3.86, HBA 4, HBD 0, PSA 58.74, QED 0.48
Compound (SMILES): COc1ccc(/N=C/C2=C(O)c3ccccc3C2=O)c(OC)c1
InChIKey: GBVUDJINELPCMA-VXLYETTFSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 309.32, ALogP 3.57, HBA 5, HBD 1, PSA 68.12, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1
InChIKey: SHBIXMBNSNZCFJ-WQRHYEAKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.34, ALogP 3.36, HBA 6, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): O=C(O)CC1SC(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)=NC1=O
InChIKey: MFOZQRIVAZORBG-CAOOACKPSA-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 388.36, ALogP 2.25, HBA 8, HBD 2, PSA 147.4, QED 0.43
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccccn1
InChIKey: BJWSTHRRVYHEGR-HIOLSYOPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.32, ALogP 2.52, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CN1C(=O)/C(=C/c2ccco2)S/C1=N/c1cccc(C(=O)O)c1
InChIKey: KACKSKKMNBHRSR-WBCCSYDZSA-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 328.35, ALogP 3.21, HBA 5, HBD 1, PSA 83.11, QED 0.87
Compound (SMILES): CC(=C/c1ccccc1)/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: UOWIBMOFVIKGGB-MDWFKHSNSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.41, ALogP 3.57, HBA 6, HBD 1, PSA 55.96, QED 0.59