lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1C
InChIKey: MEFVTNIXRDIBSK-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.43, ALogP 0.27, HBA 7, HBD 2, PSA 131.63, QED 0.67
Compound (SMILES): CCCCNC(=O)CN1C(=O)c2cccc(N)c2C1=O
InChIKey: UMUWYMLVWRLKIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.31, ALogP 0.78, HBA 4, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSc1nc(O)c2c(n1)CCCC2
InChIKey: BQDMEDPYMBMNKJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 387.89, ALogP 4.97, HBA 6, HBD 1, PSA 72.04, QED 0.5
Compound (SMILES): Cc1ccc2nc(O)c(COC(=O)c3ccccn3)cc2c1
InChIKey: MINAPZSGIIZWQV-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 3, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1C
InChIKey: ROWBKNSALOBOBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.42, ALogP 4.14, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N=C(S)NCCc1ccccc1
InChIKey: ROSRZAXWFNDWBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.4, ALogP 3.65, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): Brc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: GQVATYVJIBWCMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.26, ALogP 5.72, HBA 2, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): COc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O
InChIKey: HBUBWCDENLTNGB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.86, ALogP 5.14, HBA 5, HBD 1, PSA 77.77, QED 0.42
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2CC2CCCO2)c(C)c1
InChIKey: BRIZFAITYDEIBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.6, ALogP 4.42, HBA 7, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): CCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: NTFMLJZJBYYPKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.43, ALogP 2.7, HBA 5, HBD 1, PSA 50.26, QED 0.88
Compound (SMILES): CSc1nnc(CSCc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIKey: PMYTVSVVPKRPLD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.37, ALogP 5.73, HBA 5, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): c1nc2sc3c(c2c2nnnn12)CCC3
InChIKey: XBABNRRVIUVTDI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.26, ALogP 1.22, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): COc1cc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc(OC)c1OC
InChIKey: OGUKCCGPRPWRRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.56, ALogP 3.16, HBA 6, HBD 2, PSA 89.13, QED 0.64
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)c2)on1
InChIKey: PJELQILUIVZHAI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.59, ALogP 3.59, HBA 6, HBD 1, PSA 78.68, QED 0.51
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)Nc2ccccc2)c2nc3ccccc3nc12
InChIKey: NRSOPYNZUNZZCK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.4, ALogP 2.86, HBA 6, HBD 3, PSA 121.65, QED 0.51
Compound (SMILES): OCCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: CQJPJOMRPWPLMU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 242.28, ALogP 1.86, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): Cc1cc(Br)ccc1OCCN1CC(C)OC(C)C1.O=C(O)C(=O)O
InChIKey: RQLROFFVBKICMK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.25, ALogP 3.25, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCN=C(S)NNc1nncc2ccccc12
InChIKey: LNBNLTRDQFABLX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.33, ALogP 1.85, HBA 4, HBD 3, PSA 62.2, QED 0.34
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1cnc2ccccc21
InChIKey: OTSJDJCUBCFUGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.37, ALogP 3.25, HBA 5, HBD 1, PSA 76.98, QED 0.44
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(SCC(=O)c4ccccc4)nc3c2)CC1
InChIKey: VMTSXKUXPNKNPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 530.61, ALogP 3.35, HBA 8, HBD 1, PSA 128.5, QED 0.21
Compound (SMILES): CCN=C(S)Nc1cccc([N+](=O)[O-])c1
InChIKey: RLSRYPAXAQWWKL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.27, ALogP 2.31, HBA 3, HBD 2, PSA 67.53, QED 0.27
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccccc1C(=O)OC
InChIKey: FFIZEFYLPWEFOY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.49, QED 0.6
Compound (SMILES): O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccccc1Cl
InChIKey: FALCIHSZSHNLIH-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.89, ALogP 4.02, HBA 3, HBD 2, PSA 63.13, QED 0.66
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1Cl
InChIKey: KGLKJDUYBRUHAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.34, ALogP 3.56, HBA 7, HBD 2, PSA 127.6, QED 0.45
Compound (SMILES): CCC(=O)n1nc(-c2ccc(OC)cc2)nc1SC
InChIKey: BFDSSNNFJJVHSJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.35, ALogP 2.73, HBA 6, HBD 0, PSA 57.01, QED 0.8
Compound (SMILES): CC1(C)CC(C)(O)N(Cc2ccccc2)C(S)=N1
InChIKey: UNXSZKFIVCUHRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.39, ALogP 2.67, HBA 3, HBD 2, PSA 35.83, QED 0.81
Compound (SMILES): CCSc1cc(N2CC(C)OC(C)C2)nc(-c2ccccc2Cl)n1
InChIKey: RWIWHLCQBPJWNF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.91, ALogP 4.52, HBA 5, HBD 0, PSA 38.25, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: BKQXXLVXLSREHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.38, ALogP 3.06, HBA 5, HBD 0, PSA 80.75, QED 0.66
Compound (SMILES): CCCCN=C(S)NNC(=O)c1cccnc1
InChIKey: WMKPSAXELZHEHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.34, ALogP 1.4, HBA 3, HBD 3, PSA 66.38, QED 0.25
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(O)cc1OCC)C(C#N)=C(N)O2
InChIKey: MVBPOVMTXWFKKY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.38, ALogP 2.68, HBA 6, HBD 3, PSA 117.18, QED 0.77
Compound (SMILES): COc1cc(-n2nnnc2SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Cl
InChIKey: PDGROHQOQJXDPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.96, ALogP 2.91, HBA 9, HBD 0, PSA 85.61, QED 0.47
Compound (SMILES): COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC
InChIKey: RJSMGXPFAZSOBL-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.51, ALogP 3.71, HBA 9, HBD 1, PSA 101.85, QED 0.58
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1
InChIKey: FHIKGLNJPMUADA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.41, ALogP 1.19, HBA 7, HBD 1, PSA 91.04, QED 0.73
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cn1nnc(-c2ccc(C)cc2)n1
InChIKey: USFJRHPUDYESEE-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.4, ALogP 2.14, HBA 8, HBD 1, PSA 99, QED 0.7
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc(F)c3)c2=O)cc1
InChIKey: LPXVKAIHIPTBIE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.5, ALogP 3.92, HBA 6, HBD 1, PSA 86.24, QED 0.38
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3c2nnn3-c2ccc(OC)cc2)o1
InChIKey: QEBCAHLPAMQKLU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.42, ALogP 2.89, HBA 10, HBD 0, PSA 105.16, QED 0.28
Compound (SMILES): CCn1cc(C(=O)NCCOC)c(=O)c2ccc(C)nc21
InChIKey: XFGLFSVOEXHRNA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.34, ALogP 1.1, HBA 5, HBD 1, PSA 73.22, QED 0.84
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2ccccc2OC)sc1=S
InChIKey: RREUUUONYCBUAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.43, ALogP 3.31, HBA 6, HBD 2, PSA 69.28, QED 0.65
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1F
InChIKey: FEPNTFHPCZNYLD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.59, ALogP 3.99, HBA 7, HBD 2, PSA 98.14, QED 0.4
Compound (SMILES): C#CCNc1c(C)c(C)nc2ncnn12
InChIKey: MEKPBRLESAWEON-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 201.23, ALogP 0.79, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): Cc1cc(S)nc2ccccc12
InChIKey: OJOPTXKXKPMMGC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc(Cl)c1Cl
InChIKey: BZUJGFWHIOBUMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.33, ALogP 3.96, HBA 4, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CCOC(=O)C1CCCN(Cc2cc(=O)oc3cc(OC)ccc23)C1
InChIKey: POWSSILBFMJMPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 345.4, ALogP 2.58, HBA 6, HBD 0, PSA 68.98, QED 0.61
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nnnn2C)c1
InChIKey: KESWBJXVGQAVFB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.34, ALogP 1.2, HBA 8, HBD 0, PSA 79.13, QED 0.58
Compound (SMILES): O=C(c1ccc(OC2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1)N1CCCCC1
InChIKey: HYOJVCBTNSJRHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.51, ALogP 5.37, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCC2
InChIKey: ODLGHJNZYJCKMO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.42, ALogP 4.92, HBA 6, HBD 1, PSA 109.17, QED 0.5
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NC1CC1
InChIKey: QFHNELNGQWRCLJ-UXBLZVDNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.26, ALogP 0.49, HBA 5, HBD 2, PSA 91.65, QED 0.62
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3c1CCCC3)CCCC2
InChIKey: QPXGUOWHEWILET-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 220.27, ALogP 0.71, HBA 2, HBD 0, PSA 53.88, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)o2)c1
InChIKey: NCHMTCFPFPKPET-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.51, ALogP 3.05, HBA 8, HBD 0, PSA 94.76, QED 0.55
Compound (SMILES): c1ccc2[nH]c(-c3ccnc4ccccc34)nc2c1
InChIKey: WQWLWMHHMQYNIE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1
InChIKey: FTIJNRLFGFYJME-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.44, ALogP 3.53, HBA 5, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): CC(C)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2
InChIKey: DQCNWUFSLNJXPQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.58, ALogP 4.11, HBA 6, HBD 0, PSA 49.15, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(Cl)c3)oc2C)CC1
InChIKey: ASHHVRDLHDJJGE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 483.97, ALogP 2.96, HBA 7, HBD 1, PSA 118.81, QED 0.64
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(-c4nc5cc(N)ccc5[nH]4)cc3)nc2c1
InChIKey: FNXKJDLRBKWHFS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.39, ALogP 3.94, HBA 4, HBD 4, PSA 109.4, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(OC)cc1)c1ccco1
InChIKey: NOIMXYKDCVNWGM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.33, ALogP 4.67, HBA 6, HBD 1, PSA 69.93, QED 0.67
Compound (SMILES): N=C(NOS(=O)(=O)c1ccccc1)c1ccncc1
InChIKey: BYMCEYLGDPMQBA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 277.31, ALogP 1.32, HBA 5, HBD 2, PSA 92.14, QED 0.5
Compound (SMILES): CC(C)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIKey: VBUCXJMMSRVAQH-UHFFFAOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.47, ALogP 2.5, HBA 8, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): C=C(C)Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCC2
InChIKey: BOFFLAGFLWBGHB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.44, ALogP 3.15, HBA 5, HBD 1, PSA 56.03, QED 0.69
Compound (SMILES): O=C(c1cc2cc(Br)ccc2o1)N1CCCCC1
InChIKey: IHCYUWXGGPIOME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 308.18, ALogP 3.82, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIKey: DSYPCNCZRPRTQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.37, ALogP 4.94, HBA 2, HBD 2, PSA 27.3, QED 0.72
Compound (SMILES): Cc1sc2nc(SCc3ccc(C(=O)O)cc3)n(Cc3ccco3)c(=O)c2c1C
InChIKey: AMWHVEURRCUUSI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 426.52, ALogP 4.71, HBA 7, HBD 1, PSA 85.33, QED 0.36
Compound (SMILES): O=C(Nc1cccnc1)C1COc2ccccc2O1
InChIKey: SEDLTBLGDABWQS-UHFFFAOYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccco1
InChIKey: MNIVYINOFYUQJA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.58, ALogP 4.61, HBA 5, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12
InChIKey: NMOWLZPXJNKWON-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.29, ALogP 2.92, HBA 6, HBD 0, PSA 75.88, QED 0.58
Compound (SMILES): CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: NSXBTFMBEKWGBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): CCCCn1c(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)c2c1nc(CO)n2CCC
InChIKey: JTRYEZHAQYEBDN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.95, ALogP 2.36, HBA 9, HBD 2, PSA 120.38, QED 0.46
Compound (SMILES): CC(Oc1ccccc1F)C(=O)NN
InChIKey: FEPALPYILGLEJX-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 198.2, ALogP 0.58, HBA 3, HBD 2, PSA 64.35, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1
InChIKey: XAZFMIOYNXWNCL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.09, HBA 5, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): Cc1cc(OCc2nnc(SCCC(=O)O)n2-c2ccccc2)ccc1Cl
InChIKey: KCDHMGBXSJKPLL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human Gal4-fused RXRalpha expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.89, ALogP 4.37, HBA 6, HBD 1, PSA 77.24, QED 0.56
Compound (SMILES): COc1ccccc1CN1C(=O)c2ccncc2C1=O
InChIKey: BXSOTVPAROUGPI-UHFFFAOYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.27, ALogP 1.89, HBA 4, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): Cc1ccc(C)n1-n1c(C)nc2sc3c(c2c1=O)CCCCC3
InChIKey: XVPGXJRPLQSZDM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.45, ALogP 3.77, HBA 5, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): Cc1n[nH]c2c1C(c1c(C)nn(-c3ccccc3)c1C)C(C#N)=C(N)O2
InChIKey: UDAHNFVDPRZCCX-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.39, ALogP 2.74, HBA 6, HBD 2, PSA 105.54, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OC(F)F)c(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: UIJACPGPTGONRX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.81, ALogP 5.71, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cn1cnc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: KNQNWAOHYMOBCY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.31, ALogP 0.9, HBA 4, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2ccccc21
InChIKey: GNEGMVPKYQKQGZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 241.27, ALogP 3.03, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccccn2)CC1
InChIKey: XCXBUBWHOVGZDQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.38, ALogP 1.73, HBA 4, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)Nc1cccc(C(=O)O)c1
InChIKey: YMSBCBHAUWYZKS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.9, ALogP 4.61, HBA 7, HBD 2, PSA 110.25, QED 0.39
Compound (SMILES): Cc1sc2ncn(CC(=O)NCCCOC(C)C)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIKey: TUBYJFPTANEUOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 549.68, ALogP 1, HBA 11, HBD 1, PSA 139.62, QED 0.37
Compound (SMILES): CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccc(C)o1
InChIKey: KNIVCMWREHGDCB-MDZDMXLPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.34, ALogP 2.99, HBA 5, HBD 1, PSA 85.61, QED 0.5
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: PROVYLNXVQCEOC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.88, ALogP 3.14, HBA 7, HBD 1, PSA 115.32, QED 0.46
Compound (SMILES): O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: PHLOKODHQZODHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.73, ALogP 4.12, HBA 3, HBD 1, PSA 55.38, QED 0.79
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)ccc1OCc1ccccc1
InChIKey: KEHZNFSRSCBTMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.51, ALogP 5.49, HBA 4, HBD 1, PSA 33.73, QED 0.55
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C2CCCCC2)s1
InChIKey: XZDPYLWLXHPHCH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.56, ALogP 3.05, HBA 7, HBD 1, PSA 91.32, QED 0.76
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)N2CCC(c3ccc(F)cc3)C2)no1
InChIKey: AGWMKLWWPMGOAS-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.45, ALogP 4.34, HBA 5, HBD 0, PSA 64.8, QED 0.6
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: CEYYMKAFNNDWMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.34, ALogP 3.45, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1
InChIKey: NSWUSTRKOGRDBW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 459.37, ALogP 4.04, HBA 6, HBD 1, PSA 76.88, QED 0.43
Compound (SMILES): CCN(CC)C(=O)CSc1nc(C)cc(-c2cccs2)c1C#N
InChIKey: XNHJDOVNGXRGLM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.49, ALogP 3.95, HBA 5, HBD 0, PSA 56.99, QED 0.74
Compound (SMILES): COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1
InChIKey: CHHCUUYTYXGXNN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.85, ALogP 4.01, HBA 5, HBD 2, PSA 79.9, QED 0.64
Compound (SMILES): COc1cc(CNCCc2ccccc2)cc(Br)c1OC1CCCC1.Cl
InChIKey: WBNNZQSMEOZUFQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.35, ALogP 5.11, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): COC(=O)c1cc2n(n1)CCN(Cc1ccc(OC)cc1)C2=O
InChIKey: RAUBJTURBDOVDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.33, ALogP 1.33, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Fc1cccc(CN2CCSCC2)c1
InChIKey: NCZPEABQJMHRAM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 211.31, ALogP 2.37, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): NC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: IWQQXEQUSUYYEP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.42, ALogP 1.2, HBA 6, HBD 1, PSA 126.85, QED 0.6