lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1
InChIKey: NBHPRWLFLUBAIE-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cnc2ccccc2c1
InChIKey: QYXQSMNQBJSTTJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 415.5, ALogP 2.94, HBA 5, HBD 2, PSA 83.02, QED 0.53
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: LFWGZXMTCUOPFI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(C)cc2)cc1
InChIKey: BPQHAKKJCUVPDN-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 354.41, ALogP 5.28, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNFHHOXCDUAYSR-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.44, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: DMZTWOCJNVKCBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3096 nM (pChEMBL 5.510000228881836)
Descriptors: MW 512.66, ALogP 4.35, HBA 8, HBD 2, PSA 78.69, QED 0.32
Compound (SMILES): CC(C)Nc1ncnc2oc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c12
InChIKey: SSVDSZIWJBBCNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 442.56, ALogP 5.85, HBA 6, HBD 1, PSA 63.42, QED 0.37
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)C1
InChIKey: ISXKOYQKBFARFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytrytamine from human 5HT1B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.05, ALogP 5.87, HBA 6, HBD 1, PSA 71.62, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIKey: QNFXKJAKLTZBHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.84, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: PPHQNKPUIYRVIK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.4, ALogP 0.89, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: GUWZKQIAKKOUNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: PUJKERUFRDZALE-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 378.44, ALogP 1.37, HBA 7, HBD 1, PSA 80.85, QED 0.58
Compound (SMILES): Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12
InChIKey: XHJJWLOYIZUQTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.44, ALogP 4.99, HBA 6, HBD 2, PSA 66.24, QED 0.51
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: BVWZRKIGXVLBJV-MDWZMJQESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: MAYNZVIQOHKUQO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: DBKCMQYLIZAYNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21
InChIKey: LJBKHCAHPZUGRD-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 305.39, ALogP 4.08, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChIKey: HDTXDTWVQLQAMW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.58, ALogP 4.78, HBA 5, HBD 1, PSA 59.49, QED 0.55
Compound (SMILES): COCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: HODPFCFYQOZXPB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 1986 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.64, ALogP 4.85, HBA 7, HBD 0, PSA 57.86, QED 0.41
Compound (SMILES): COCCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LTMJVVWUKDXQNB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 2159 nM (pChEMBL 5.670000076293945)
Descriptors: MW 495.66, ALogP 4.9, HBA 7, HBD 0, PSA 57.86, QED 0.38
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: OUDYUUVZVNMOPP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 3411 nM (pChEMBL 5.46999979019165)
Descriptors: MW 508.66, ALogP 4, HBA 7, HBD 1, PSA 77.73, QED 0.45
Compound (SMILES): CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: XJWSHMLACZWDDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.89, ALogP 4.62, HBA 5, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12
InChIKey: QHYWQIVTVQAKQF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: SOUQJSULOJWRAI-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.74, ALogP 4.47, HBA 3, HBD 2, PSA 53.35, QED 0.73
Compound (SMILES): Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O
InChIKey: AXEGYQIJLMUXKW-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.32, ALogP 2.75, HBA 7, HBD 3, PSA 91.16, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIKey: ORDAZKGHSNRHTD-UXHICEINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.42, ALogP 4.01, HBA 6, HBD 0, PSA 63.22, QED 0.77
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: SXOZSDJHGMAEGZ-IGKKHSBFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 516.46, ALogP 1.92, HBA 12, HBD 4, PSA 182.19, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIKey: FQCKMBLVYCEXJB-MNSAWQCASA-L
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIKey: QKJAXHBFQSBDAR-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17658
Assay: Inhibition of human Kv1.6 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 389.05, ALogP 2.29, HBA 3, HBD 4, PSA 99.59, QED 0.65
Compound (SMILES): NC(=S)N/N=C/c1ccc(Cl)cc1
InChIKey: FABQYDLGFZXBIK-VZUCSPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed-type inhibition of mushroom tyrosinase by Lineweaver-Burk plot analysis
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: OABRYNHZQBZDMG-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 364.46, ALogP 2.99, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: ARSRJFRKVXALTF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIKey: OCUOPGYEWAAIOL-UHFFFAOYSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 51730 nM (pChEMBL 4.289999961853027)
Descriptors: MW 399.45, ALogP 3.39, HBA 8, HBD 1, PSA 92.62, QED 0.66
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIKey: JCKRZMGEVAGHHV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 526.64, ALogP 6.34, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1
InChIKey: NBHPRWLFLUBAIE-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: LFWGZXMTCUOPFI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(C)cc2)cc1
InChIKey: BPQHAKKJCUVPDN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 5.28, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNFHHOXCDUAYSR-SFHVURJKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 371.44, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: DMZTWOCJNVKCBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 512.66, ALogP 4.35, HBA 8, HBD 2, PSA 78.69, QED 0.32
Compound (SMILES): CC(C)Nc1ncnc2oc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c12
InChIKey: SSVDSZIWJBBCNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2
Measurement: IC50 = 4891 nM (pChEMBL 5.309999942779541)
Descriptors: MW 442.56, ALogP 5.85, HBA 6, HBD 1, PSA 63.42, QED 0.37
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)C1
InChIKey: ISXKOYQKBFARFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 496.05, ALogP 5.87, HBA 6, HBD 1, PSA 71.62, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIKey: QNFXKJAKLTZBHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.84, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: PPHQNKPUIYRVIK-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 0.89, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: GUWZKQIAKKOUNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: PUJKERUFRDZALE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 1.37, HBA 7, HBD 1, PSA 80.85, QED 0.58
Compound (SMILES): Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12
InChIKey: XHJJWLOYIZUQTP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.44, ALogP 4.99, HBA 6, HBD 2, PSA 66.24, QED 0.51
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: BVWZRKIGXVLBJV-MDWZMJQESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=C1C=C(O)C(=O)c2ccccc21
InChIKey: CSFWPUWCSPOLJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.15, ALogP 1.51, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: MAYNZVIQOHKUQO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: DBKCMQYLIZAYNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21
InChIKey: LJBKHCAHPZUGRD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.39, ALogP 4.08, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChIKey: HDTXDTWVQLQAMW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 437.58, ALogP 4.78, HBA 5, HBD 1, PSA 59.49, QED 0.55
Compound (SMILES): COCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: HODPFCFYQOZXPB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 481.64, ALogP 4.85, HBA 7, HBD 0, PSA 57.86, QED 0.41
Compound (SMILES): COCCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LTMJVVWUKDXQNB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 495.66, ALogP 4.9, HBA 7, HBD 0, PSA 57.86, QED 0.38
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: OUDYUUVZVNMOPP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 3654 nM (pChEMBL 5.440000057220459)
Descriptors: MW 508.66, ALogP 4, HBA 7, HBD 1, PSA 77.73, QED 0.45
Compound (SMILES): CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: XJWSHMLACZWDDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.89, ALogP 4.62, HBA 5, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12
InChIKey: QHYWQIVTVQAKQF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: SOUQJSULOJWRAI-VMPITWQZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.74, ALogP 4.47, HBA 3, HBD 2, PSA 53.35, QED 0.73
Compound (SMILES): Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O
InChIKey: AXEGYQIJLMUXKW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3518.04 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.32, ALogP 2.75, HBA 7, HBD 3, PSA 91.16, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIKey: ORDAZKGHSNRHTD-UXHICEINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.42, ALogP 4.01, HBA 6, HBD 0, PSA 63.22, QED 0.77
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIKey: QKJAXHBFQSBDAR-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15384
Assay: Inhibition of rat Kv1.3 expressed in Xenopus laevis oocytes at -90 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.05, ALogP 2.29, HBA 3, HBD 4, PSA 99.59, QED 0.65
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: OABRYNHZQBZDMG-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.46, ALogP 2.99, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: ARSRJFRKVXALTF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Amp C beta-Lactamase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.53, ALogP 3.68, HBA 8, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIKey: JCKRZMGEVAGHHV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 526.64, ALogP 6.34, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1
InChIKey: NBHPRWLFLUBAIE-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  50970 nM (pChEMBL 4.293000221252441)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: LFWGZXMTCUOPFI-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(C)cc2)cc1
InChIKey: BPQHAKKJCUVPDN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.41, ALogP 5.28, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNFHHOXCDUAYSR-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Affinity Phenotypic Cellular interaction: (Anti-CD3/CD28-induced T cell IL-2 secretion assay) EUB0000620a TNK2
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.44, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: DMZTWOCJNVKCBW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.66, ALogP 4.35, HBA 8, HBD 2, PSA 78.69, QED 0.32
Compound (SMILES): CC(C)Nc1ncnc2oc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c12
InChIKey: SSVDSZIWJBBCNN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 442.56, ALogP 5.85, HBA 6, HBD 1, PSA 63.42, QED 0.37
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)C1
InChIKey: ISXKOYQKBFARFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 496.05, ALogP 5.87, HBA 6, HBD 1, PSA 71.62, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIKey: QNFXKJAKLTZBHJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.84, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: PPHQNKPUIYRVIK-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 0.89, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: GUWZKQIAKKOUNB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: PUJKERUFRDZALE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 1.37, HBA 7, HBD 1, PSA 80.85, QED 0.58
Compound (SMILES): Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12
InChIKey: XHJJWLOYIZUQTP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.44, ALogP 4.99, HBA 6, HBD 2, PSA 66.24, QED 0.51
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
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 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): O=C1C=C(O)C(=O)c2ccccc21
InChIKey: CSFWPUWCSPOLJW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 174.15, ALogP 1.51, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: MAYNZVIQOHKUQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: DBKCMQYLIZAYNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21
InChIKey: LJBKHCAHPZUGRD-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 305.39, ALogP 4.08, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChIKey: HDTXDTWVQLQAMW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells
Measurement: Ki = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 437.58, ALogP 4.78, HBA 5, HBD 1, PSA 59.49, QED 0.55
Compound (SMILES): COCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: HODPFCFYQOZXPB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 481.64, ALogP 4.85, HBA 7, HBD 0, PSA 57.86, QED 0.41
Compound (SMILES): COCCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LTMJVVWUKDXQNB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.66, ALogP 4.9, HBA 7, HBD 0, PSA 57.86, QED 0.38
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: OUDYUUVZVNMOPP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 4772 nM (pChEMBL 5.320000171661377)
Descriptors: MW 508.66, ALogP 4, HBA 7, HBD 1, PSA 77.73, QED 0.45
Compound (SMILES): CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: XJWSHMLACZWDDN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.89, ALogP 4.62, HBA 5, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12
InChIKey: QHYWQIVTVQAKQF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7