lovingscience/chembl-v37-raw-activities huggingface dataset:
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 at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 11668.1 nM (pChEMBL 4.929999828338623)
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: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.47, ALogP 4.41, HBA 6, HBD 2, PSA 147.17, QED 0.2
Compound (SMILES): O=C(O)c1cc(C(=O)C(=O)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIKey: BRCWHTNRFUVIQT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.37, ALogP 3.87, HBA 6, HBD 4, PSA 149.2, QED 0.28
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZQNARVKYKGBJES-YNHSGCSHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 expressed in Escherichia coli assessed as blockade of enzyme-mediated hydrolysis of phosphodiester linkage between tyrosine and 3^-end of single stranded N14Y DNA substrate by SDS-PAGE electrophoresis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 549.53, ALogP 5.87, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12
InChIKey: ZJZSQGDOCUHCCW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: YHIIYOQGBHJAFL-WQRHYEAKSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 435.53, ALogP 4.13, HBA 6, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1
InChIKey: RFLYKJDOCKZJGW-GRSHGNNSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
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: 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 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/32/1989(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
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), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O
InChIKey: VIZMVONYWAFVSZ-VBKFSLOCSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4926 nM (pChEMBL 5.309999942779541)
Descriptors: MW 449.99, ALogP 4.68, HBA 6, HBD 1, PSA 75.43, QED 0.36
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)o1
InChIKey: ZZLSMGIQFLTTCF-ZHZULCJRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.6, ALogP 5.29, HBA 7, HBD 1, PSA 88.57, QED 0.25
Compound (SMILES): Oc1ccc(Cl)c2cccnc12
InChIKey: CTQMJYWDVABFRZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: 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 585.66, ALogP 0.51, HBA 11, HBD 7, PSA 205.76, QED 0.18
Compound (SMILES): Oc1c(Br)cc(Br)c2cccnc12
InChIKey: ZDASUJMDVPTNTF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.95, ALogP 3.47, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DSIACOJIIGFHHZ-NSHDSACASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.46, ALogP 1.34, HBA 7, HBD 6, PSA 191.26, QED 0.3
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: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: 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 > 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
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: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory concentration against isolated Lactobacillus casei Thymidylate synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: 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 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: Inhibition of dihydrofolate reductase in HeLa cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 1497 nM (pChEMBL 5.829999923706055)
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
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: Modulation of S1PR1 (unknown origin)
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, 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: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 379.48, ALogP 4.04, HBA 4, HBD 4, PSA 113.01, QED 0.17
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1
InChIKey: PRRYSNSLFNBYDL-IGBKUBFESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit urinary bladder (RUB)
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.67, ALogP 2.56, HBA 4, HBD 5, PSA 132.19, QED 0.25
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 to human CB2 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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 aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: NCXBPZJQQSNIRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
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 K103N mutant at enzyme-DNA-dNTP tertiary complex state
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 315.68, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(Cc4ccccc4)cnc3c12
InChIKey: AVJJIBOWEKYOER-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 336.42, ALogP 3.12, HBA 6, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: TUKBLRJBXIQJPU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.42, ALogP 3.37, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): N=C(N)NN
InChIKey: HAMNKKUPIHEESI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK-alpha expressed in insect Sf21 cells using phospho-Ulight-IkappaB-alpha as substrate at 30 uM
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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: Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
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: 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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.47, ALogP 4.41, HBA 6, HBD 2, PSA 147.17, QED 0.2
Compound (SMILES): O=C(O)c1cc(C(=O)C(=O)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIKey: BRCWHTNRFUVIQT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 430.37, ALogP 3.87, HBA 6, HBD 4, PSA 149.2, QED 0.28
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZQNARVKYKGBJES-YNHSGCSHSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 549.53, ALogP 5.87, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12
InChIKey: ZJZSQGDOCUHCCW-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: YHIIYOQGBHJAFL-WQRHYEAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 14680 nM (pChEMBL 4.829999923706055)
Descriptors: MW 435.53, ALogP 4.13, HBA 6, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1
InChIKey: RFLYKJDOCKZJGW-GRSHGNNSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A 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/New Caledonia/20/1999(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
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 class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O
InChIKey: VIZMVONYWAFVSZ-VBKFSLOCSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 449.99, ALogP 4.68, HBA 6, HBD 1, PSA 75.43, QED 0.36
Compound (SMILES): Oc1ccc(Cl)c2cccnc12
InChIKey: CTQMJYWDVABFRZ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
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: 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 585.66, ALogP 0.51, HBA 11, HBD 7, PSA 205.76, QED 0.18
Compound (SMILES): Oc1c(Br)cc(Br)c2cccnc12
InChIKey: ZDASUJMDVPTNTF-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 302.95, ALogP 3.47, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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: 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 > 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), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: Binding affinity towards 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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 > 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: Thymidylate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45352
Assay: Inhibitory concentration against isolated rat thymidylate synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: 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 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 for inhibitory concentration against human dihydrofolate reductase(DHFR)
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
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: 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 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): 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 agonist mode with target: S1PR1
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
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: Agonist activity at human CB2 receptor by GTPgamma[35S] assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
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 recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: NCXBPZJQQSNIRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
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-dNTP tertiary complex state
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: Concentration required to inhibit HIV-1 reverse transcriptase activity (wild-type) by 50%
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
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: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
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 Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
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: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 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: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha activity using kemptide as a substrate in presence of 50 uM ATP by mass spectrometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
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: Tyrosine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P07101
Assay: Inhibition of tyrosine hydroxylase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
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=S(=O)(O)c1cc(/N=[N+](\[O-])c2cc(S(=O)(=O)O)c3ccccc3c2)cc2ccccc12
InChIKey: JOYRCGQZVNLGGX-DQRAZIAOSA-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 = 1000 nM (pChEMBL 6)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: YHIIYOQGBHJAFL-WQRHYEAKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.53, ALogP 4.13, HBA 6, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1
InChIKey: RFLYKJDOCKZJGW-GRSHGNNSSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  20770 nM (pChEMBL 4.683000087738037)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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/Shiga/1/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
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 P99
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.66, ALogP 0.51, HBA 11, HBD 7, PSA 205.76, QED 0.18
Compound (SMILES): Oc1c(Br)cc(Br)c2cccnc12
InChIKey: ZDASUJMDVPTNTF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.95, ALogP 3.47, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (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: 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 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), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, 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