lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MFVJXLPANKSLLD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.59, ALogP 5.34, HBA 5, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZCNBZFRECRPCKU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.59, ALogP 5.94, HBA 4, HBD 1, PSA 41.03, QED 0.35
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-WCIBSUBMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21
InChIKey: BGVLELSCIHASRV-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of mouse Clk4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 249.34, ALogP 3.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: FTSCEGKYKXESFF-LXTVHRRPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant human GBA pre-incubated for 30 mins followed by 4-methylumbelliferyl-beta-D-glucopyranoside substrate addition and measured after 10 mins using compound incubated at pH 7 buffer for 24 hrs prior to test by fluorescence assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCCCC(=O)O
InChIKey: DUODGSPKMMYJMC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.57, ALogP 5.57, HBA 4, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN
InChIKey: IDINUJSAMVOPCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.53, ALogP -1.31, HBA 6, HBD 8, PSA 178.38, QED 0.07
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JTWOMNBEOCYFNV-NFFDBFGFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.09, HBA 6, HBD 4, PSA 148.15, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChIKey: PJSFRIWCGOHTNF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
InChIKey: YMGXUJCEBOCIIT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 388.47, ALogP 3.15, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): c1ccc(-c2n[nH]c3c2oc2ccccc23)cc1
InChIKey: DZQLVVLATXPWBK-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 234.26, ALogP 3.98, HBA 2, HBD 1, PSA 41.82, QED 0.54
Compound (SMILES): Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.26, ALogP -0.9, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1
InChIKey: DPDZHVCKYBCJHW-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Identification of CSNK1A1 Inhibitors: In order to identify inhibitors of CSNK1A1, the CSNK1A1 knockdown signatures in CMap were compared to all CMap compound signatures, and resultant compounds were ranked by strength of signature similarity. The top ranked compound from this analysis (compound 1) was predicted to act as a CSNK1A1 inhibitor.The CMap prediction was confirmed using Kinomescan (FIG. 1 ). Compound 1 bound to only six out of over 400 kinases tested in the assay, including CSNK1A1.
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.42, ALogP 3.68, HBA 5, HBD 2, PSA 103.12, QED 0.55
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12
InChIKey: BXVNPOBNVRBOOV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Chaperone Activity in Gauche Fibroblasts After Multi-day Incubation with Compound. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.47, ALogP 3.9, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
InChIKey: OKBVVJOGVLARMR-QSWIMTSFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.46, ALogP -0.54, HBA 10, HBD 4, PSA 184.51, QED 0.23
Compound (SMILES): CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
InChIKey: XSHQBIXMLULFEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 in the presence of 50uM ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: RQTQCYHOOHOASI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.51, ALogP 4.32, HBA 6, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-]
InChIKey: WEEFNMFMNMASJY-UHFFFAOYSA-M
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-KMHUVPDISA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-DGGAMASNSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: FUGZYLOFWXVFQU-OKDJAKQTSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.59, ALogP 5.39, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: OOLLAFOLCSJHRE-ZHAKMVSLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.63, ALogP 5.54, HBA 5, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: VEZXFTKZUMARDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1
InChIKey: DKSYSLOSBLCHEL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 229.28, ALogP 2.85, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: DKHGMERMDICWDU-GHDNBGIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.66, ALogP 8.92, HBA 2, HBD 0, PSA 34.14, QED 0.32
Compound (SMILES): CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChIKey: CXKWCBBOMKCUKX-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG binding assays: Displacement of [3H]-Dofetilide (5 nM final) from hERG membranes obtained from HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1
InChIKey: KGQZGCIVHYLPBH-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.25, ALogP 0.37, HBA 6, HBD 1, PSA 85.82, QED 0.72
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIKey: GBOGMAARMMDZGR-TYHYBEHESA-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 479.62, ALogP 3.49, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: ITHVHASAWMAMQC-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): c1ccc(-c2ncc(-c3cc[nH]n3)s2)cc1
InChIKey: NRAHRUHGPGBWSI-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 227.29, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MFVJXLPANKSLLD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.59, ALogP 5.34, HBA 5, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZCNBZFRECRPCKU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.59, ALogP 5.94, HBA 4, HBD 1, PSA 41.03, QED 0.35
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-WCIBSUBMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21
InChIKey: BGVLELSCIHASRV-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse Clk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 249.34, ALogP 3.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: FTSCEGKYKXESFF-LXTVHRRPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant human GBA pre-incubated for 30 mins followed by 4-methylumbelliferyl-beta-D-glucopyranoside substrate addition and measured after 10 mins using compound incubated at pH 5.2 for 24 hrs prior to test by fluorescence assay
Measurement: IC50 = 5584 nM (pChEMBL 5.25)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCCCC(=O)O
InChIKey: DUODGSPKMMYJMC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.57, ALogP 5.57, HBA 4, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN
InChIKey: IDINUJSAMVOPCM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.53, ALogP -1.31, HBA 6, HBD 8, PSA 178.38, QED 0.07
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JTWOMNBEOCYFNV-NFFDBFGFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.09, HBA 6, HBD 4, PSA 148.15, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChIKey: PJSFRIWCGOHTNF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
InChIKey: YMGXUJCEBOCIIT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.47, ALogP 3.15, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.26, ALogP -0.9, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12
InChIKey: BXVNPOBNVRBOOV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Chaperone Activity in Non-Gauche Fibroblasts After Multi-day Incubation with Compound. (Class of assay: confirmatory) [Related pubchem assays: 2593, 2101 ]
Measurement: Potency = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 353.47, ALogP 3.9, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
InChIKey: OKBVVJOGVLARMR-QSWIMTSFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.46, ALogP -0.54, HBA 10, HBD 4, PSA 184.51, QED 0.23
Compound (SMILES): CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
InChIKey: XSHQBIXMLULFEV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2 in the presence of 100uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding constant for CAMK2A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: RQTQCYHOOHOASI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.51, ALogP 4.32, HBA 6, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-]
InChIKey: WEEFNMFMNMASJY-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-KMHUVPDISA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-DGGAMASNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: FUGZYLOFWXVFQU-OKDJAKQTSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.59, ALogP 5.39, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: OOLLAFOLCSJHRE-ZHAKMVSLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.63, ALogP 5.54, HBA 5, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: VEZXFTKZUMARDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1
InChIKey: DKSYSLOSBLCHEL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.28, ALogP 2.85, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: DKHGMERMDICWDU-GHDNBGIDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.66, ALogP 8.92, HBA 2, HBD 0, PSA 34.14, QED 0.32
Compound (SMILES): CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChIKey: CXKWCBBOMKCUKX-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocin from the Sigma1 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1
InChIKey: KGQZGCIVHYLPBH-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.25, ALogP 0.37, HBA 6, HBD 1, PSA 85.82, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: ITHVHASAWMAMQC-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): c1ccc(-c2ncc(-c3cc[nH]n3)s2)cc1
InChIKey: NRAHRUHGPGBWSI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.29, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MFVJXLPANKSLLD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.59, ALogP 5.34, HBA 5, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZCNBZFRECRPCKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.59, ALogP 5.94, HBA 4, HBD 1, PSA 41.03, QED 0.35
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-WCIBSUBMSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21
InChIKey: BGVLELSCIHASRV-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse Clk2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.34, ALogP 3.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: FTSCEGKYKXESFF-LXTVHRRPSA-N
Target: Galactocerebrosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P54803
Assay: Inhibition of recombinant human GALC at pH 5.2 pre-incubated for 10 mins followed by 4-methylumbelliferyl-beta-D-galactopyranoside substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCCCC(=O)O
InChIKey: DUODGSPKMMYJMC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 486.57, ALogP 5.57, HBA 4, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN
InChIKey: IDINUJSAMVOPCM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.53, ALogP -1.31, HBA 6, HBD 8, PSA 178.38, QED 0.07
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JTWOMNBEOCYFNV-NFFDBFGFSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.09, HBA 6, HBD 4, PSA 148.15, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChIKey: PJSFRIWCGOHTNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
InChIKey: YMGXUJCEBOCIIT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.15, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.26, ALogP -0.9, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
InChIKey: OKBVVJOGVLARMR-QSWIMTSFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.46, ALogP -0.54, HBA 10, HBD 4, PSA 184.51, QED 0.23
Compound (SMILES): CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
InChIKey: XSHQBIXMLULFEV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of Src in the presence of 50uM ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: Binding constant for CAMK2B kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: RQTQCYHOOHOASI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.51, ALogP 4.32, HBA 6, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-]
InChIKey: WEEFNMFMNMASJY-UHFFFAOYSA-M
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 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-KMHUVPDISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-DGGAMASNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: FUGZYLOFWXVFQU-OKDJAKQTSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.59, ALogP 5.39, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: OOLLAFOLCSJHRE-ZHAKMVSLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.63, ALogP 5.54, HBA 5, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: VEZXFTKZUMARDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1
InChIKey: DKSYSLOSBLCHEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.28, ALogP 2.85, HBA 2, HBD 1, PSA 42.23, QED 0.88