lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: WEAJZXNPAWBCOA-INIZCTEOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Caliper Mobility-Shift Assay: To a 96-well plate, 20 μL, of 10 μM FL-cGMP as the substrate was added; then 1 μL, of solution of the compound in DMSO or DMSO solution without compound was added, and then 29 μL of 1.38 ng/μL PDE-5A enzyme buffer (100 mM Hepes pH 7.5, 5 mM MgCl2, 0.002% Brij-35) was added. The maximum final concentration of the compound was 10 μM. The plate was incubated at 30° C. for 1 h, and 20 μL of 70 μM EDTA was then added to stop the reaction. 26 μL of solution of each well was transferred to a 384-well plate.
Measurement: IC50 = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 483.96, ALogP 2.43, HBA 9, HBD 3, PSA 125.39, QED 0.42
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: WSNODXPBBALQOF-VEJSHDCNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.54, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCOCCO)cc1
InChIKey: YYFFSHNCRZXJNQ-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 using Biotinaminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 peptide as substrate incubated for 20 to 30 mins by scintillation counter analysis
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 460.54, ALogP 1.99, HBA 8, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(F)c2)C1
InChIKey: CGLNKCUZVMEOBR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.57, ALogP 5.18, HBA 6, HBD 4, PSA 111.96, QED 0.27
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]nc(-c5cn(Cc6ccccc6)nn5)c4c3)nn2)cc1
InChIKey: VUWOSKCPLJROAK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.49, ALogP 4.18, HBA 7, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C
InChIKey: JJJSCYSPSKBQAX-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.36, ALogP 2.44, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/C1C(=O)CCCC1=O
InChIKey: CDPKTHUSHRPDME-SSDVNMTOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.47, ALogP 4.24, HBA 7, HBD 0, PSA 82.03, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: APUCFXHENVUXCY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.43, ALogP 4.3, HBA 3, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): NC(=O)CN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21
InChIKey: DQOUSLSVCJTTBK-ZCXUNETKSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.46, ALogP -0.15, HBA 8, HBD 1, PSA 127.73, QED 0.47
Compound (SMILES): CC1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2c(O)ccc3ccccc23)C1=O
InChIKey: SQJLJCPOOCTJPX-BRJLIKDPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.39, ALogP 3.95, HBA 5, HBD 2, PSA 91.23, QED 0.48
Compound (SMILES): COCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: HBZTVQKHXVDIDE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 302.77, ALogP 3.34, HBA 4, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(I)c1)c1cc(Br)c(O)c(I)c1
InChIKey: TWZVBMXTDSNZLS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 637.87, ALogP 6.16, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): Br.O=C(O)Cc1sc(N/N=C\c2ccncc2)nc1-c1ccccc1
InChIKey: QLUCOJMJJGQMSE-XHFAFUTOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.39, ALogP 3.28, HBA 6, HBD 2, PSA 87.47, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC)cc2O)nc1
InChIKey: HULXYYVBZIOKMK-DEDYPNTBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.48, ALogP 2.66, HBA 7, HBD 2, PSA 104.12, QED 0.53
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)c(O)c1
InChIKey: FZOSBVTXMFUPRU-CXUHLZMHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.4, ALogP 2.91, HBA 7, HBD 3, PSA 83.53, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N/N=C(/CC(=O)c2cccs2)C(F)(F)F)cc1
InChIKey: GQOKUNOAZLYGSC-ZHZULCJRSA-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 354.35, ALogP 3.98, HBA 4, HBD 1, PSA 58.53, QED 0.5
Compound (SMILES): COc1ccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)cc1OC
InChIKey: RKKIDHHGKNGTQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.49, ALogP 3.42, HBA 9, HBD 3, PSA 114.47, QED 0.47
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1cccs1
InChIKey: XGQLTVYQXFFVHE-KPKJPENVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 234.28, ALogP 2.41, HBA 4, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): CCOC(=O)/C=C(\C)Sc1cc(O)c2ccccc2c1O
InChIKey: ZWPCTBYNLWBREY-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 304.37, ALogP 3.81, HBA 5, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): C/C(CCC1CC(C)(C)OC1=O)=N\NC(N)=S
InChIKey: XQIWHJKTANNQNU-NTUHNPAUSA-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 257.36, ALogP 1.32, HBA 4, HBD 2, PSA 76.71, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C(F)(F)F)c1
InChIKey: IHGUHCPMDSTTIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.31, ALogP 4.91, HBA 4, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCCCc1ccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)cc1
InChIKey: IDAVKVYZTJHPDS-KGENOOAVSA-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 343.42, ALogP 4.73, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CC/N=c1\scc(-c2cccs2)n1/N=C/c1cc(OC)ccc1O
InChIKey: OWOYGCFFKYXLAG-PRUPWKLTSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.48, ALogP 3.8, HBA 7, HBD 1, PSA 59.11, QED 0.7
Compound (SMILES): CNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: NKEUPUJTVALZIK-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 441.56, ALogP 5.07, HBA 5, HBD 4, PSA 92.07, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1cc(O)cc(O)c1
InChIKey: JLQRYFLMVCLQEL-AWNIVKPZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.22, ALogP 1.45, HBA 5, HBD 3, PSA 95.06, QED 0.56
Compound (SMILES): Cc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: YEKVTSRZMPLPFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.31, ALogP 4.6, HBA 3, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C/C(C)c1ccccc1
InChIKey: UHXCVXWAACRCRF-LDADJPATSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.43, ALogP 4.07, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ZGZFHMRTHMBODP-WOJGMQOQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.75, ALogP 2.82, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1[nH]nc2c1CCCC2
InChIKey: LKFJNKJXMSTYLX-MHWRWJLKSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 268.32, ALogP 2.05, HBA 3, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2cccc(O)c2)=C1O
InChIKey: WBEGPVKWECJALW-SSDVNMTOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.37, ALogP 4.34, HBA 6, HBD 2, PSA 92.26, QED 0.52
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIKey: GKAPNJNKGHGZTK-HZHRSRAPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.48, ALogP 3.36, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): Cc1ccc2nc(CSc3ncc(C(F)(F)F)cc3Cl)cc(=O)n2c1
InChIKey: QNEVZOFUXQZYFE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 385.8, ALogP 4.36, HBA 5, HBD 0, PSA 47.26, QED 0.63
Compound (SMILES): Cc1ccc(N/N=C(/Sc2nnnn2-c2ccccc2)C(=O)c2ccccc2)cc1
InChIKey: PJDKOAHSAXFFTC-DARPEHSRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.49, ALogP 4.37, HBA 8, HBD 1, PSA 85.06, QED 0.17
Compound (SMILES): COc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1O
InChIKey: LNYPORVAHOFKGG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.35, ALogP 3.38, HBA 7, HBD 4, PSA 116.6, QED 0.53
Compound (SMILES): CN1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C#N)C1
InChIKey: ZZRNSKNKGXSBFS-UFFVCSGVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.42, ALogP 3.84, HBA 4, HBD 1, PSA 55.18, QED 0.73
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIKey: JDINKGRJORULCQ-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.49, ALogP 3.24, HBA 7, HBD 1, PSA 106.95, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: SNBQNDVQCIVCRR-AFUMVMLFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.42, ALogP 4.37, HBA 4, HBD 1, PSA 67.24, QED 0.43
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C1\CC2CC=CC12
InChIKey: FCGGAAUHJYVYHQ-NBVRZTHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.42, ALogP 3.54, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1O
InChIKey: DGLXRWSEVVONPC-SRZZPIQSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.39, ALogP 2.65, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): Cc1ccc(C/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1
InChIKey: RYQXNVNRWDONGY-AWQFTUOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.67, ALogP 5.22, HBA 2, HBD 2, PSA 48.38, QED 0.6
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2)cc1
InChIKey: DBXLEYQEESQUFP-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.43, ALogP 3.6, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: CKDGJQLBXUOVSI-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.29, ALogP 2.37, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIKey: BZPVJMZUXXJLAP-UKTHLTGXSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 245.24, ALogP 3.02, HBA 5, HBD 1, PSA 80.67, QED 0.51
Compound (SMILES): Cc1cccn2c(/C=N/OCc3cccc(F)c3)c(-c3ccc(Cl)cc3)nc12
InChIKey: KDYRYTYEZDBVKN-DHRITJCHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.85, ALogP 5.65, HBA 4, HBD 0, PSA 38.89, QED 0.32
Compound (SMILES): CCc1ccccc1Cn1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O
InChIKey: HWVAHJIPOKOITB-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  258 nM (pChEMBL 6.5879998207092285)
Descriptors: MW 370.84, ALogP 4.31, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccccc2F)s1
InChIKey: VEFHDXIQPDEWRC-MXOVAJDFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.37, ALogP 1.8, HBA 3, HBD 1, PSA 49.93, QED 0.92
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: PYXQMJSGJIJHJT-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.52, ALogP 5.3, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2ccccc2)nc1
InChIKey: AQMVXDKCKLFNEC-PDGQHHTCSA-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 307.31, ALogP 3.23, HBA 6, HBD 1, PSA 85.35, QED 0.45
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
InChIKey: XCHWBXBDZRJVDP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.4, ALogP 4.88, HBA 5, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(SC(F)F)cc2)o1
InChIKey: NQVIVKASMXXLDN-REZTVBANSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.38, ALogP 3.43, HBA 4, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): Oc1ccc(/C=N\Nc2nncc(-c3ccccc3)n2)cc1
InChIKey: VVCZGBVVALFMJF-YVLHZVERSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.31, ALogP 2.69, HBA 6, HBD 2, PSA 83.29, QED 0.57
Compound (SMILES): CC1=CN2CC(=O)NN=C2C=C1
InChIKey: WFHNZLFPQCGIRS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 163.18, ALogP 0.21, HBA 3, HBD 1, PSA 44.7, QED 0.55
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1COc2ccccc2O1
InChIKey: BEMZLCOGADPGKG-KEBDBYFISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.34, ALogP 2.46, HBA 4, HBD 2, PSA 75.71, QED 0.57
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(F)c3)cncc2s1
InChIKey: TZSJMSZEKQGCBI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.3, ALogP 3.33, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): O=C(N/N=C\C=C\c1ccc([N+](=O)[O-])o1)c1cccs1
InChIKey: GHQRKQWRRAIQAB-QPUBNDFUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.29, ALogP 2.68, HBA 6, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): CS(=O)(=O)NCCOc1cncc(-c2ccc3cnccc3c2)c1
InChIKey: TWCARTFPHQNBPF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.41, ALogP 2.22, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): Clc1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c(Cl)c1
InChIKey: XBRPAYKTIZZVTN-ZVHZXABRSA-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 401.29, ALogP 5.84, HBA 4, HBD 0, PSA 37.97, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIKey: DWXAPYADWDBIII-SFQUDFHCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.33, ALogP 2.52, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(O)c2)nc2ccccc2c1=O
InChIKey: SVHLCBZPEIXHDW-SSDVNMTOSA-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 408.48, ALogP 2.92, HBA 7, HBD 2, PSA 96.58, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc(/C=N/c3ccccc3)c(O)o2)c1
InChIKey: UTLFAESHXKAQIQ-PAADAATBSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 39414 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.32, ALogP 4.21, HBA 6, HBD 1, PSA 101.76, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1sc2ccccc2c1Cl
InChIKey: HTQZYIIYSDEKEQ-GIJQJNRQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.79, ALogP 3.71, HBA 4, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): COC(=O)C(C(C)=O)C1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O
InChIKey: FZLHLVFJKMISJL-FCDQGJHFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.46, ALogP 2.67, HBA 6, HBD 0, PSA 106.94, QED 0.54
Compound (SMILES): COCCCn1c(=O)/c(=C\c2ccccc2OC(C)C)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: VCTMLEXFWZBHAH-OVPFCUNLSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3614.68 nM (pChEMBL 5.440000057220459)
Descriptors: MW 521.6, ALogP 2.57, HBA 8, HBD 2, PSA 130.65, QED 0.39
Compound (SMILES): CC/C(C)=N/Nc1nc(O)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: PMSFYEBPIBXFAM-QGMBQPNBSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.42, ALogP 3.45, HBA 7, HBD 2, PSA 79.63, QED 0.67
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccc(CS(=O)(=O)c2ccccn2)c1
InChIKey: BMGWUGAVANWHFS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 429.89, ALogP 3.19, HBA 6, HBD 1, PSA 111.71, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)O)c2)n1
InChIKey: LQRBZQWMQBTWDI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.51, ALogP 4.61, HBA 6, HBD 2, PSA 110.52, QED 0.3
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cncc(Br)c2)cc([N+](=O)[O-])c1O
InChIKey: YDJYOAVXGQCPNH-YAXRCOADSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.17, ALogP 2.23, HBA 7, HBD 2, PSA 126.95, QED 0.45
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ncc(Br)cn1
InChIKey: USLBNUZIKJCFBJ-IJUHEHPCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 362.01, ALogP 3.7, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): O=C(NC(CO)c1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIKey: OEEGUWWPGAZRIJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.43, ALogP 3.1, HBA 3, HBD 3, PSA 81.25, QED 0.67
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n(C)c1C
InChIKey: MNYVMQOXBYGQMS-FCQUAONHSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.58, ALogP 3.14, HBA 7, HBD 0, PSA 98.04, QED 0.51
Compound (SMILES): C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(F)cc1
InChIKey: SMLCPCWGRWUNBJ-OEAKJJBVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.37, ALogP 4.43, HBA 4, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): CCOc1ccc2nc(/N=C/c3nc(-c4ccc(Br)cc4)oc3O)sc2c1
InChIKey: LLFSHORTUJRLHA-UFFVCSGVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.31, ALogP 5.57, HBA 7, HBD 1, PSA 80.74, QED 0.41
Compound (SMILES): CN(C)CCCN(C)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KDLLVDABAMKMLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 526.69, ALogP 5.99, HBA 5, HBD 2, PSA 82.5, QED 0.3
Compound (SMILES): COc1ccc(/C(C)=N/Nc2nccnc2Cl)cc1
InChIKey: LKIIGDKMHCLJQQ-RQZCQDPDSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 276.73, ALogP 2.97, HBA 5, HBD 1, PSA 59.4, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccccc1Br
InChIKey: PHGLYPVHENUFBX-GZTJUZNOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.19, ALogP 3.6, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COC(=O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3Cl)sc2=O)c1
InChIKey: DGTOGNZHXKNONK-AUEPDCJTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.33, ALogP 3.82, HBA 7, HBD 1, PSA 89.76, QED 0.34
Compound (SMILES): COc1ccc(/C=N/OC(=O)Nc2ccccc2OC)cc1
InChIKey: ROUDMAIZDDWQPK-GZTJUZNOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.31, ALogP 3.29, HBA 5, HBD 1, PSA 69.15, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: WYSLOKHVFKLWOU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.9, ALogP 4.65, HBA 6, HBD 0, PSA 72.68, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: MMJJNHOIVCGAAP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.95, ALogP 4.79, HBA 6, HBD 0, PSA 75.92, QED 0.44
Compound (SMILES): CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: PPUYOYQTTWJTIU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14995
Assay: Increased REV-ERB-beta LBD dependent repressor activity in HEK293 cell reporter assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 479.05, ALogP 5.53, HBA 5, HBD 1, PSA 78.72, QED 0.26
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCC(=O)O)C(=O)C(O)=C2C(C)C
InChIKey: GVFGFAZBZIUXBQ-QJUDHZBZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 after 30 mins by fluorescence polarization assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 632.67, ALogP 4.43, HBA 10, HBD 8, PSA 213.72, QED 0.18
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCCCCC(=O)O)C(=O)C(O)=C2C(C)C
InChIKey: TYDUNJSZYPEPIB-MFYXSQMNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 after 30 mins by fluorescence polarization assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 716.83, ALogP 6.77, HBA 10, HBD 8, PSA 213.72, QED 0.07
Compound (SMILES): COc1cc2c(cc1O)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIKey: FQPSOJRHFJUUMC-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2L receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1
InChIKey: DUYGYKLNIICLLA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 322.41, ALogP 3.61, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=S)NC(=O)c4ccccc4)cc23)CC1
InChIKey: WLVQDSCVFJYKIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.51, ALogP 4.01, HBA 3, HBD 3, PSA 60.16, QED 0.59
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(C/N=C(\N)c4cccs4)cc23)CC1
InChIKey: KKBONEJWYQUWTK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.49, ALogP 3.85, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
InChIKey: WGYPAJVJMXQXTR-ABNZCKJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIKey: ZHUPKALTWVLYNU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Inhibition of Kir6.2 by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.59, ALogP 5.12, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: KTGYQSLCEGJTLM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Inhibition of Kir6.2 by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 552.69, ALogP 5.79, HBA 5, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1
InChIKey: FGOJTWGOHRIUFP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: XGAXVNUTGQANPL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 338.48, ALogP 4.08, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1
InChIKey: ZJYHULVNOMALBG-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Inhibition of Kir6.2 by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: WSNODXPBBALQOF-VEJSHDCNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.54, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCOCCO)cc1
InChIKey: YYFFSHNCRZXJNQ-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 g-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 peptide as substrate incubated for 30 to 60 mins by scintillation counter analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.54, ALogP 1.99, HBA 8, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]nc(-c5cn(Cc6ccccc6)nn5)c4c3)nn2)cc1
InChIKey: VUWOSKCPLJROAK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.49, ALogP 4.18, HBA 7, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C
InChIKey: JJJSCYSPSKBQAX-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.36, ALogP 2.44, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/C1C(=O)CCCC1=O
InChIKey: CDPKTHUSHRPDME-SSDVNMTOSA-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 399.47, ALogP 4.24, HBA 7, HBD 0, PSA 82.03, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: APUCFXHENVUXCY-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 4.3, HBA 3, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): CC1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2c(O)ccc3ccccc23)C1=O
InChIKey: SQJLJCPOOCTJPX-BRJLIKDPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.39, ALogP 3.95, HBA 5, HBD 2, PSA 91.23, QED 0.48
Compound (SMILES): COCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: HBZTVQKHXVDIDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.77, ALogP 3.34, HBA 4, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(I)c1)c1cc(Br)c(O)c(I)c1
InChIKey: TWZVBMXTDSNZLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 637.87, ALogP 6.16, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): Br.O=C(O)Cc1sc(N/N=C\c2ccncc2)nc1-c1ccccc1
InChIKey: QLUCOJMJJGQMSE-XHFAFUTOSA-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 338.39, ALogP 3.28, HBA 6, HBD 2, PSA 87.47, QED 0.53