lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1
InChIKey: SRVJKTDHMYAMHA-WUXMJOGZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 236.3, ALogP 0.81, HBA 3, HBD 3, PSA 79.51, QED 0.41
Compound (SMILES): Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.5, ALogP 1.98, HBA 7, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate reductase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.42, ALogP 0.67, HBA 6, HBD 6, PSA 191.26, QED 0.29
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIKey: XJSFLOJWULLJQS-NGVXBBESSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 828.01, ALogP 3.01, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: TVZGACDUOSZQKY-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested in vitro for inhibitory concentration against CCRF-CEM human Leukemic lymphoblast by using DHFR as primary target
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.42, ALogP 0.24, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): N#CC(C#N)=NNc1cccc(Cl)c1
InChIKey: UGTJLJZQQFGTJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 204.62, ALogP 2.16, HBA 4, HBD 1, PSA 71.97, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-VWUMJDOOSA-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: GPXLMGHLHQJAGZ-JTDSTZFVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.48, ALogP 2.48, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)c1
InChIKey: OYMNPJXKQVTQTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.37, ALogP 7.17, HBA 4, HBD 0, PSA 38.92, QED 0.32
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: WHQCHUCQKNIQEC-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 424.09, ALogP 5.46, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 379.48, ALogP 4.04, HBA 4, HBD 4, PSA 113.01, QED 0.17
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: HQVHOQAKMCMIIM-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity of compound was determined against to human cannabinoid receptor 2 in chinese hamster ovary cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIKey: HPJKCIUCZWXJDR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1
InChIKey: UGFHIPBXIWJXNA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 45 mins using NADPH by fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 V179D mutant at enzyme-DNA-dNTP tertiary complex state
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: XPOQHMRABVBWPR-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase (IIIB)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.68, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): N=C(N)NN
InChIKey: HAMNKKUPIHEESI-UHFFFAOYSA-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 Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 74.09, ALogP -1.66, HBA 2, HBD 4, PSA 87.92, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: JPKSISIJPSXDLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1
InChIKey: UVNBMNWTGOQKQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: YACXOXQTGJXYNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FES
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.6, ALogP 3.11, HBA 7, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1
InChIKey: HZSQCVIQVSEACA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.34, ALogP 3.11, HBA 4, HBD 1, PSA 62.28, QED 0.93
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Inhibition of PKA activity using neurogranin as a substrate in presence of 50 uM ATP by mass spectrometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: SRNPMQHYWVKBAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JNBBJUHCODFLEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]-OH-DPAT binding to 5-HT1A by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 451.68, ALogP 5.28, HBA 4, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): O=S(=O)(O)c1cc(/N=[N+](\[O-])c2cc(S(=O)(=O)O)c3ccccc3c2)cc2ccccc12
InChIKey: JOYRCGQZVNLGGX-DQRAZIAOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.47, ALogP 4.41, HBA 6, HBD 2, PSA 147.17, QED 0.2
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12
InChIKey: ZJZSQGDOCUHCCW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1
InChIKey: RFLYKJDOCKZJGW-GRSHGNNSSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.42, ALogP 1.89, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): NC(=O)c1nc(F)cnc1O
InChIKey: ZCGNOVWYSGBHAU-UHFFFAOYSA-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 157.1, ALogP -0.58, HBA 4, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ARAIBEBZBOPLMB-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/3/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: RFMIKMMOLPNEDG-QVUDESDKSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): Oc1ccc(Cl)c2cccnc12
InChIKey: CTQMJYWDVABFRZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 179.61, ALogP 2.59, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: FPZLLRFZJZRHSY-HJYUBDRYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.66, ALogP 0.51, HBA 11, HBD 7, PSA 205.76, QED 0.18
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.52, ALogP 7.13, HBA 4, HBD 1, PSA 45.59, QED 0.22
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: OFVLGDICTFRJMM-WESIUVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was tested for inhibition of Thymidylate Synthase in Lactobacillus casei,
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCc1cc(C(N)=S)ccn1
InChIKey: AEOCXXJPGCBFJA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 166.25, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1
InChIKey: SRVJKTDHMYAMHA-WUXMJOGZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.3, ALogP 0.81, HBA 3, HBD 3, PSA 79.51, QED 0.41
Compound (SMILES): Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.5, ALogP 1.98, HBA 7, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against isolated Toxoplasma gondii DHFR (dihydrofolate reductase)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.42, ALogP 0.67, HBA 6, HBD 6, PSA 191.26, QED 0.29
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIKey: XJSFLOJWULLJQS-NGVXBBESSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 828.01, ALogP 3.01, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: TVZGACDUOSZQKY-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.42, ALogP 0.24, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): N#CC(C#N)=NNc1cccc(Cl)c1
InChIKey: UGTJLJZQQFGTJD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.62, ALogP 2.16, HBA 4, HBD 1, PSA 71.97, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-VWUMJDOOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: GPXLMGHLHQJAGZ-JTDSTZFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 414.48, ALogP 2.48, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: WHQCHUCQKNIQEC-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 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 424.09, ALogP 5.46, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 379.48, ALogP 4.04, HBA 4, HBD 4, PSA 113.01, QED 0.17
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: HQVHOQAKMCMIIM-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity of compound was determined against to human cannabinoid receptor 1 in chinese hamster ovary cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIKey: HPJKCIUCZWXJDR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1
InChIKey: UGFHIPBXIWJXNA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) incubated for 45 mins using NADPH and ATRA by HPLC assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at enzyme-DNA binary complex state
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: XPOQHMRABVBWPR-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103R)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 315.68, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): N=C(N)NN
InChIKey: HAMNKKUPIHEESI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 74.09, ALogP -1.66, HBA 2, HBD 4, PSA 87.92, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: JPKSISIJPSXDLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1
InChIKey: UVNBMNWTGOQKQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: YACXOXQTGJXYNX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.6, ALogP 3.11, HBA 7, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1
InChIKey: HZSQCVIQVSEACA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.34, ALogP 3.11, HBA 4, HBD 1, PSA 62.28, QED 0.93
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal His-tagged non-phosphorylated VEGFR2 preincubated for 120 mins in presence of ATP by AlphaScreen analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: SRNPMQHYWVKBAV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JNBBJUHCODFLEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]LSD binding to 5-HT7 by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.68, ALogP 5.28, HBA 4, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12
InChIKey: ZJZSQGDOCUHCCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1
InChIKey: RFLYKJDOCKZJGW-GRSHGNNSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.42, ALogP 1.89, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): NC(=O)c1nc(F)cnc1O
InChIKey: ZCGNOVWYSGBHAU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 157.1, ALogP -0.58, HBA 4, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ARAIBEBZBOPLMB-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/57/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: RFMIKMMOLPNEDG-QVUDESDKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): Oc1ccc(Cl)c2cccnc12
InChIKey: CTQMJYWDVABFRZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 179.61, ALogP 2.59, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: FPZLLRFZJZRHSY-HJYUBDRYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.66, ALogP 0.51, HBA 11, HBD 7, PSA 205.76, QED 0.18
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.52, ALogP 7.13, HBA 4, HBD 1, PSA 45.59, QED 0.22
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: OFVLGDICTFRJMM-WESIUVDSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCc1cc(C(N)=S)ccn1
InChIKey: AEOCXXJPGCBFJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.25, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1
InChIKey: SRVJKTDHMYAMHA-WUXMJOGZSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.3, ALogP 0.81, HBA 3, HBD 3, PSA 79.51, QED 0.41
Compound (SMILES): Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-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 458.5, ALogP 1.98, HBA 7, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against isolated human Dihydrofolate reductase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.42, ALogP 0.67, HBA 6, HBD 6, PSA 191.26, QED 0.29
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIKey: XJSFLOJWULLJQS-NGVXBBESSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 828.01, ALogP 3.01, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: TVZGACDUOSZQKY-LBPRGKRZSA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.42, ALogP 0.24, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): N#CC(C#N)=NNc1cccc(Cl)c1
InChIKey: UGTJLJZQQFGTJD-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 204.62, ALogP 2.16, HBA 4, HBD 1, PSA 71.97, QED 0.59
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-VWUMJDOOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: GPXLMGHLHQJAGZ-JTDSTZFVSA-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 414.48, ALogP 2.48, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: WHQCHUCQKNIQEC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.09, ALogP 5.46, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from recombinant human S1PR1 expressed in CHOK1 cell membranes pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 379.48, ALogP 4.04, HBA 4, HBD 4, PSA 113.01, QED 0.17
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: HQVHOQAKMCMIIM-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIKey: HPJKCIUCZWXJDR-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1
InChIKey: UGFHIPBXIWJXNA-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant at enzyme-DNA binary complex state
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: XPOQHMRABVBWPR-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant reverse transcriptase (Y181C)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.68, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): N=C(N)NN
InChIKey: HAMNKKUPIHEESI-UHFFFAOYSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 74.09, ALogP -1.66, HBA 2, HBD 4, PSA 87.92, QED 0.12
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1
InChIKey: UVNBMNWTGOQKQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: YACXOXQTGJXYNX-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.6, ALogP 3.11, HBA 7, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1
InChIKey: HZSQCVIQVSEACA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.34, ALogP 3.11, HBA 4, HBD 1, PSA 62.28, QED 0.93
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal His-tagged phosphorylated VEGFR2 in presence of ATP measured without preincubation by AlphaScreen analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: SRNPMQHYWVKBAV-UHFFFAOYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatum membrane
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12
InChIKey: ZJZSQGDOCUHCCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): NC(=O)c1nc(F)cnc1O
InChIKey: ZCGNOVWYSGBHAU-UHFFFAOYSA-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 157.1, ALogP -0.58, HBA 4, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ARAIBEBZBOPLMB-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Saitama/78/2003(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: RFMIKMMOLPNEDG-QVUDESDKSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition of Escherichia coli TEM1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): Oc1ccc(Cl)c2cccnc12
InChIKey: CTQMJYWDVABFRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 179.61, ALogP 2.59, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: FPZLLRFZJZRHSY-HJYUBDRYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.66, ALogP 0.51, HBA 11, HBD 7, PSA 205.76, QED 0.18
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.52, ALogP 7.13, HBA 4, HBD 1, PSA 45.59, QED 0.22
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: OFVLGDICTFRJMM-WESIUVDSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against Thymidylate synthase was measured in vitro
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCc1cc(C(N)=S)ccn1
InChIKey: AEOCXXJPGCBFJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 166.25, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1
InChIKey: SRVJKTDHMYAMHA-WUXMJOGZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.3, ALogP 0.81, HBA 3, HBD 3, PSA 79.51, QED 0.41
Compound (SMILES): Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.5, ALogP 1.98, HBA 7, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human dihydrofolate reductase done at 37 degree C in pH 7.4 with compound
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.42, ALogP 0.67, HBA 6, HBD 6, PSA 191.26, QED 0.29