lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=N)Nc2ccc3[nH]cc(C4=CCN(C)CC4)c3c2)s1.Cl.Cl
InChIKey: HXVBFOHCYXIURN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 350.49, ALogP 4.69, HBA 3, HBD 3, PSA 54.91, QED 0.47
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2CCN1CCCC1)c1cccs1
InChIKey: IBWQPKCINVXCQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl
InChIKey: NMJHWVVIKYOICD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 607.29, ALogP 10.57, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CCN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: AAOAGEBZCSUMBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.62
Compound (SMILES): CN(CCO)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: HCGWQISCULIRKV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.51, ALogP 2.86, HBA 5, HBD 3, PSA 62.59, QED 0.53
Compound (SMILES): CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: UMQIAPGECARTGX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.46, ALogP 3.16, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2C1CCNC1)c1cccs1
InChIKey: QROVMZITPYYMOP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): CN(C)CCN1CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDFZHBOJCKJPBI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 314.46, ALogP 3.11, HBA 4, HBD 2, PSA 42.36, QED 0.66
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(N)cc3)CC2)c2ccccc21.Cl.Cl
InChIKey: GQWVZJZTFLZZCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.57, ALogP 3.88, HBA 5, HBD 2, PSA 76.18, QED 0.57
Compound (SMILES): Cl.Cl.O=C(C[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
InChIKey: QEAUYTUJIFQYCF-MATODEAGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 487.6, ALogP 2.7, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): Cl.Cl.Cl.O=c1c2ccc(Cl)cc2oc2c(CN3CCN(CCO)CC3)cccc12
InChIKey: UVTVRBDYRRAHHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 14420 nM (pChEMBL 4.840000152587891)
Descriptors: MW 372.85, ALogP 2.71, HBA 5, HBD 1, PSA 56.92, QED 0.71
Compound (SMILES): CN(C)c1ccc(Cc2ccc3c4c2-c2c(ccc(O)c2O)C[C@H]4N(C)CC3)cc1.Cl.Cl
InChIKey: VSWNNMCDPYPCNX-GHVWMZMZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins
Measurement: EC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.52, ALogP 4.51, HBA 4, HBD 2, PSA 46.94, QED 0.64
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H]3C[C@@H]3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: ICQURLHLYXDWBU-LSKUBFBOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinyl-Smac from N-terminal His-tagged human recombinant XIAP BIR3 domain (252-356) after overnight incubation by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 537.71, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.49
Compound (SMILES): CCCn1c(CN2CCCC2)nc2ccccc21.Cl.Cl
InChIKey: JLOJXBYFPMYIGP-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 243.35, ALogP 3.04, HBA 3, HBD 0, PSA 21.06, QED 0.82
Compound (SMILES): Cl.Cl.Cl.Clc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21
InChIKey: IPZKHSDIOBKGFS-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cl.Cl.c1ccc2c(c1)nc(CN1CCCC1)n2CC1CCCCC1
InChIKey: QKHLPDAJQCLRKV-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.45, ALogP 4.21, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCc3ccc(F)cc3)cc2n1
InChIKey: CHJAESJBCVRRSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CNCCCc3cccc(F)c3)cc2n1
InChIKey: YHGDIMGUWYVEDP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 309.39, ALogP 3.68, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1
InChIKey: ZPEVURWWUWZLSM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): Cc1c(O)c(Cc2cccnc2)c2sc(N)nc2c1C.Cl.Cl
InChIKey: TYZYVNMXCYNXTG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.37, ALogP 3.19, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): CN1CCN[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.Cl.Cl
InChIKey: VPFZRKROGWJNTP-KUSCCAPHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIKey: UWSJONFPLPIHFT-XKZIYDEJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.16, ALogP 4.14, HBA 6, HBD 1, PSA 101.67, QED 0.24
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: CPBAGQYTZMKBCP-RWPZCVJISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 575.04, ALogP 4.7, HBA 8, HBD 1, PSA 140.44, QED 0.2
Compound (SMILES): CCCc1noc2c1/C(=N\O)CCC2
InChIKey: VHGZNFIFFJMVTP-XFFZJAGNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 194.23, ALogP 2.14, HBA 4, HBD 1, PSA 58.62, QED 0.58
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1O
InChIKey: GZEHRVQLBYFJGA-QGMBQPNBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.08, ALogP 3.69, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(OC)c1OC
InChIKey: NFDFOGXGKSCYTI-QPJQQBGISA-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 389.76, ALogP 4.23, HBA 6, HBD 1, PSA 64.97, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: UXUDQKRPOSGESN-ZBJSNUHESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.48, ALogP 2.92, HBA 10, HBD 1, PSA 129.95, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cccc(O)c2)CC1
InChIKey: TUMWRGAABYOSEC-XMHGGMMESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.39, ALogP 2.56, HBA 5, HBD 1, PSA 48.3, QED 0.88
Compound (SMILES): COc1ccc(/C=N/CCCN2CCOCC2)cc1
InChIKey: JNHMOIOBCVLGHX-DTQAZKPQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.35, ALogP 1.84, HBA 4, HBD 0, PSA 34.06, QED 0.58
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/O)c(N3CCCC3)nc12
InChIKey: LKRHOXPBXRMLQW-OQLLNIDSSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 1.41, HBA 6, HBD 1, PSA 70.2, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N/N=C2/SCC(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: SXVVQRWRAXZCBQ-LSDHQDQOSA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.45, ALogP 2.21, HBA 8, HBD 1, PSA 98.69, QED 0.7
Compound (SMILES): CO/N=C(/CS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIKey: HMDFGZHNDLMADT-ZCXUNETKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.41, ALogP 2.83, HBA 5, HBD 0, PSA 64.96, QED 0.6
Compound (SMILES): COc1ccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1Cl.I
InChIKey: BYAAEQJJWKZBFR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 5825 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.36, ALogP 3.96, HBA 4, HBD 1, PSA 71, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccncc1
InChIKey: NFZHWZFMXUIYCX-RQZCQDPDSA-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 311.37, ALogP 2.2, HBA 5, HBD 2, PSA 83.03, QED 0.43
Compound (SMILES): COc1cccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)c1OC
InChIKey: WWYRIHRQIOINLV-VSLWDWNJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.42, ALogP 2.66, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(OCC)cc2)cc1
InChIKey: VCAAJAQNRPDMCW-ZMOGYAJESA-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 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.28
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: ZUOGWZCLQRDDOA-FYJGNVAPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.38, ALogP 3.93, HBA 4, HBD 1, PSA 63.83, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: GNQXMRFOLRGUFW-CPNJWEJPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.37, ALogP 2.2, HBA 6, HBD 1, PSA 97.07, QED 0.5
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)s1
InChIKey: VJJLDYZCOFQUOY-UDWIEESQSA-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 485.43, ALogP 2.28, HBA 6, HBD 1, PSA 82.08, QED 0.5
Compound (SMILES): Cc1ccc(/C=N/Nc2nnc(Cc3ccccc3)c(O)n2)o1
InChIKey: BRNILPALSNSGKI-LICLKQGHSA-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 309.33, ALogP 2.52, HBA 7, HBD 2, PSA 96.43, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2ccoc2)c2ccccc2n1
InChIKey: CVYDSLQJASMRCV-YDZHTSKRSA-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 371.4, ALogP 4.27, HBA 5, HBD 1, PSA 76.72, QED 0.42
Compound (SMILES): Cc1nc(C)c(CC(=O)N/N=C/c2ccc(O)cc2)c(O)n1
InChIKey: RJWAHTZLXVLMQI-LZYBPNLTSA-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  69600 nM (pChEMBL 4.1570000648498535)
Descriptors: MW 300.32, ALogP 1.2, HBA 6, HBD 3, PSA 107.7, QED 0.58
Compound (SMILES): C(/C=C/c1ccccc1)=N/N1CCN(c2ccccc2)CC1
InChIKey: DRZKQZGSCHQABC-WAYKPHQQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.4, ALogP 3.51, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): Brc1csc(/C=N/Nc2nc3ccccc3s2)c1
InChIKey: GZQZQOQJDQFUNS-MKMNVTDBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.26, ALogP 4.57, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cccs1
InChIKey: JODBYNRHXKIANW-FXBPSFAMSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.83, ALogP 4.2, HBA 3, HBD 0, PSA 45.03, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccccc1F)NC1CCCCC1
InChIKey: YNYUIXAXYKCALF-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.32, ALogP 2.79, HBA 2, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1csc2ccccc12
InChIKey: TVTKCKQIKRKXHQ-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.35, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1O
InChIKey: LFHHKSCBFQDXTK-SRZZPIQSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  4732 nM (pChEMBL 5.324999809265137)
Descriptors: MW 418.48, ALogP 1.14, HBA 7, HBD 3, PSA 132.19, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)s/c(=N/C(=O)C1CC1)n2C
InChIKey: UWCPRTURBNLNFZ-CCEZHUSRSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.36, ALogP 2.48, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(C)=O)cc2)c1O
InChIKey: YDFUFFJFCBJFJC-AWQFTUOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.13, ALogP 5.02, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OC)ccc21
InChIKey: XLPOQHMWICJKLJ-DQRAZIAOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.48, ALogP 2.65, HBA 9, HBD 0, PSA 97.58, QED 0.51
Compound (SMILES): Cc1ccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RZJNALFFKQFREG-OEAKJJBVSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 425.51, ALogP 3.24, HBA 5, HBD 1, PSA 91.98, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(N3CCCCC3)n1)OCO2
InChIKey: OGQPLMDCHSJQMU-YDZHTSKRSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.47, ALogP 3.69, HBA 11, HBD 2, PSA 139.93, QED 0.3
Compound (SMILES): C/C(=N\Nc1cccc(Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: HLMZHKZGHOWATD-DEDYPNTBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.79, ALogP 4.36, HBA 4, HBD 1, PSA 42.21, QED 0.57
Compound (SMILES): CN(C)/C=N/c1sccc1C(N)=O
InChIKey: GLFMMHZPLYCXFA-BJMVGYQFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 197.26, ALogP 1.07, HBA 3, HBD 1, PSA 58.69, QED 0.58
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Br)cc2)c1/C=N/O
InChIKey: GVNDVVSIEJLWCX-RGVLZGJSSA-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 432.3, ALogP 4.38, HBA 7, HBD 1, PSA 76.71, QED 0.28
Compound (SMILES): COc1cccc(/N=C2\SC(C(=O)Nc3ccccc3F)CC(=O)N2C)c1
InChIKey: WGWDBMPSDCGWMQ-VZCXRCSSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): CN(C)/N=C/C=C1\CCC/C(=C/c2cccs2)C1=O
InChIKey: LITBGXNPIKNKFL-SYDZBCMKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.39, ALogP 3.36, HBA 4, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): CC(C)/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: HOCZIUOPFFVKDY-AWNIVKPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.32, ALogP 0.02, HBA 8, HBD 1, PSA 86.21, QED 0.63
Compound (SMILES): C/C(=N\N=c1/scc(C)n1Cc1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: OOOAOSOQBGACQF-WOZMVSLESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.41, ALogP 3.73, HBA 7, HBD 0, PSA 85.93, QED 0.4
Compound (SMILES): C/C(=N\c1ccc2c(c1)nc(CO)n2C)C1=C(O)CC(C)(C)CC1=O
InChIKey: WPGAIHZDWZWZSJ-RGVLZGJSSA-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 341.41, ALogP 3.36, HBA 6, HBD 2, PSA 87.71, QED 0.84
Compound (SMILES): C/C(=N\N=C\c1ccccc1F)c1nnn(-c2nonc2N)c1C
InChIKey: CKZDGUMGSDYQEN-ZEELXFFVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.31, ALogP 1.52, HBA 9, HBD 1, PSA 120.37, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: XERZTOFMLGWVAB-LICLKQGHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.36, ALogP 1.68, HBA 6, HBD 1, PSA 97.19, QED 0.4
Compound (SMILES): CC(C)C(=O)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1
InChIKey: HSMGITRHXJJYLU-VKAVYKQESA-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 387.48, ALogP 1.57, HBA 6, HBD 1, PSA 82.86, QED 0.45
Compound (SMILES): Cc1cccc(/C=N\N=C\c2cccc(C)c2)c1
InChIKey: WHDOTVYJQXLOJU-MJZABRMRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 236.32, ALogP 3.76, HBA 2, HBD 0, PSA 24.72, QED 0.57
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc1OC
InChIKey: LUKXAZWIBNZGCK-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.44, ALogP 2.35, HBA 8, HBD 2, PSA 90.21, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: JLOLVTKSELPHBW-YBFXNURJSA-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 283.37, ALogP 2.75, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): C/C(=N\Nc1ccc(Cl)cc1)c1c(O)cc(C)oc1=O
InChIKey: WKYGCFVLANBGFR-CXUHLZMHSA-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 292.72, ALogP 3.14, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C(\C)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: RYFNHIWVWLQEHP-OUKQBFOZSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  53290 nM (pChEMBL 4.2729997634887695)
Descriptors: MW 324.38, ALogP 3.85, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccnc1
InChIKey: ZDVHIAYYBDHHHZ-RQZCQDPDSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 330.37, ALogP 2.37, HBA 6, HBD 1, PSA 97.49, QED 0.48
Compound (SMILES): Cc1ccc(/C(O)=C/C=N/c2ccccn2)cc1
InChIKey: RIMSZFLGKGNZGP-IVYHHUKSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 45.48, QED 0.65
Compound (SMILES): CC(=O)N(C(C)=O)c1nc(-c2ccccc2)cn1/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: RLDQNNRMJDRLSZ-CIAFOILYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.39, ALogP 3.24, HBA 7, HBD 0, PSA 110.7, QED 0.38
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccco1)=C\c1ccco1
InChIKey: UFYUATBSPRZJLR-BPNXTJCCSA-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 300.34, ALogP 3.36, HBA 7, HBD 1, PSA 69.35, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=[N+](\[O-])C(C)(C)/C=N/O)cc1
InChIKey: GLDMRVFEDDVXQB-YLRSKPPNSA-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 249.31, ALogP 1.92, HBA 4, HBD 1, PSA 61.9, QED 0.29
Compound (SMILES): O=C1OC2(CCCCC2)OC(O)=C1/C=N/c1nc2ccccc2s1
InChIKey: JEBRTIRDPCMMDX-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.39, ALogP 4, HBA 7, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: BJKBVQDMNKXXDW-BRJLIKDPSA-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 472.32, ALogP 4.04, HBA 5, HBD 2, PSA 88.38, QED 0.43
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccccn1
InChIKey: XISFMIOZQHQMNS-WOJGMQOQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 3.03, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)CNc2cccc(C)c2)cc1
InChIKey: RAJKIANAHBUIFA-RGVLZGJSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.37, ALogP 2.34, HBA 5, HBD 2, PSA 79.79, QED 0.49
Compound (SMILES): O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: MLZMREQRVKTVMZ-ZMOGYAJESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.48, ALogP 4.34, HBA 4, HBD 2, PSA 78.76, QED 0.47
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)cc1
InChIKey: VPIQWJZXLZMRDN-LGJNPRDNSA-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 386.43, ALogP 4.17, HBA 4, HBD 2, PSA 72.41, QED 0.31
Compound (SMILES): C=CCNC(=O)CC(=O)N/N=C/c1ccc(F)cc1
InChIKey: RSSGAXZDQPTCFM-CXUHLZMHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.27, ALogP 0.97, HBA 3, HBD 2, PSA 70.56, QED 0.35
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1
InChIKey: DCFXOUUTEMVCFV-UFWORHAWSA-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 399.36, ALogP 2.21, HBA 9, HBD 1, PSA 134.02, QED 0.35
Compound (SMILES): CCO/C(O)=C/c1nc2ccccc2sc1=O
InChIKey: DBBBOOUCKWUTLA-YRNVUSSQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.29, ALogP 2.55, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ITYNSFMQKBUWQQ-ZHACJKMWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.3, ALogP 3.41, HBA 5, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): Cc1nc(N/N=C/c2ccc(O)cc2)c2cnn(-c3ccccc3)c2n1
InChIKey: PFBLAESCUOSMCU-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.38, ALogP 3.28, HBA 7, HBD 2, PSA 88.22, QED 0.44
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIKey: LZMROFSRZSBXSW-LSCVHKIXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.32, ALogP 1.9, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): COc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccc(C)cc1
InChIKey: PORFRVQAZBXIAE-AWQFTUOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.25, ALogP 3.35, HBA 4, HBD 2, PSA 85.94, QED 0.58
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1
InChIKey: CRXKSJSVOFNNRN-WYMPLXKRSA-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 472.36, ALogP 5.08, HBA 7, HBD 1, PSA 85.31, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2cc(C)cc(C)c2)cc1OC
InChIKey: SZYCISQIUDNQNP-ZVHZXABRSA-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 487.6, ALogP 3.73, HBA 7, HBD 1, PSA 97.3, QED 0.37
Compound (SMILES): C/N=C/c1c(NC)nc2c(C)cccn2c1=O
InChIKey: MQSASOKDPIMRFE-NTUHNPAUSA-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 230.27, ALogP 1.09, HBA 5, HBD 1, PSA 58.76, QED 0.79
Compound (SMILES): CC(C)=CCCC1=CCC(/C=N/NC(N)=O)C(C)C1
InChIKey: BRIABSSIEDQPDE-LICLKQGHSA-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 263.38, ALogP 3.36, HBA 2, HBD 2, PSA 67.48, QED 0.45
Compound (SMILES): O=S(=O)(/N=C(\c1ccccc1F)N1CCCCC1)c1ccccc1
InChIKey: XUCBGMOXORQDNY-CZIZESTLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.43, ALogP 3.45, HBA 2, HBD 0, PSA 49.74, QED 0.63
Compound (SMILES): CC/C(=N\CCc1ccccc1)C1=C(O)CCC1=O
InChIKey: ILFWAAARCZHZTP-GHRIWEEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 350.83 nM (pChEMBL 6.460000038146973)
Descriptors: MW 257.33, ALogP 3.26, HBA 3, HBD 1, PSA 49.66, QED 0.82