lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZZCOHDYKTIEHEF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.35, ALogP 0.89, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: GCKZXLFIXXZGHV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity by its ability to displace [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: YRAFEJSZTVWUMD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: BYARTTHGWGIRGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.23, ALogP 3.97, HBA 6, HBD 2, PSA 100.51, QED 0.72
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Br
InChIKey: VKQKEROEGYSHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.29, ALogP 5.09, HBA 6, HBD 2, PSA 97.42, QED 0.61
Compound (SMILES): C=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: OFZPTYFLZZXCJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.45, ALogP 5.4, HBA 5, HBD 2, PSA 73.63, QED 0.64
Compound (SMILES): C#Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: QPWFFPQWSFQAFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.43, ALogP 4.74, HBA 5, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: XVYFBYVSZOCXRJ-OMQKAAQBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity of compound against Urokinase-type plasminogen activator was determined
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 512.65, ALogP 2.75, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): Cc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: LIBNIJRKGCRKDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.33, ALogP 5.62, HBA 5, HBD 1, PSA 61.6, QED 0.56
Compound (SMILES): CCCNC1CCc2ccc3[nH]ccc3c2C1
InChIKey: HFQNQSPPIPXJLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 228.34, ALogP 3.02, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
InChIKey: FAINGUBYHMRNKU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIKey: YYHDOUOUAFMQDK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.79
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-HXUWFJFHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: FLCKUBUGOFHCRF-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(M461) mutant
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 800.95, ALogP 1.44, HBA 9, HBD 8, PSA 224.29, QED 0.12
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61
Compound (SMILES): Sc1nc2ccccc2[nH]1
InChIKey: YHMYGUUIMTVXNW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 150.21, ALogP 1.85, HBA 2, HBD 2, PSA 28.68, QED 0.55
Compound (SMILES): NCCNCCN
InChIKey: RPNUMPOLZDHAAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 103.17, ALogP -1.51, HBA 3, HBD 3, PSA 64.07, QED 0.38
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2COCc2ccccc2)C1=O
InChIKey: QIXOXAUNCKVBGL-HTXNQAPBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M1 using [3H]QNB radioligand
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.41, ALogP 2.67, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1) at 1 uM, expressed in Xenopus oocytes
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current by two electrode voltage clamping technique
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): Nc1nc2ccccc2[nH]1
InChIKey: JWYUFVNJZUSCSM-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): O=C(NC1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-LFABVHOISA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-NRFANRHFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIKey: FXHUVTFENQWEEA-ZFNIRRNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(M461) mutant protease
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 866.07, ALogP 4.37, HBA 10, HBD 7, PSA 204.42, QED 0.05
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: USGVPHMVQJFJJD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 292.34, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): c1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: WXCHSHPXEPXKFN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 10067.3 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: NEFLBYBCIDVAIQ-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(M461) mutant protease
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 823.99, ALogP 2.21, HBA 8, HBD 8, PSA 219.85, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: QARZZZNSPSIMMW-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(M461) mutant protease
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 784.96, ALogP 1.73, HBA 8, HBD 7, PSA 204.06, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1
InChIKey: MFTQITSPGQORDA-NEPJUHHUSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 > 8250 nM (pChEMBL 5.084000110626221)
Descriptors: MW 425.49, ALogP -0.8, HBA 5, HBD 4, PSA 174.66, QED 0.19
Compound (SMILES): N=C1SCCN1Cc1ccc(Cl)nc1
InChIKey: WJLMZDWUGGHQEH-UHFFFAOYSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Binding affinity to salt water mollusc Aplysia californica AChBP Y55W mutant assessed as [3H]acetamiprid binding by radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 227.72, ALogP 2.22, HBA 3, HBD 1, PSA 39.98, QED 0.79
Compound (SMILES): N=C1NCCN1Cc1ccc(Cl)nc1
InChIKey: UEQZFAGVRGWPDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]nicotine binding to alpha3 nicotinic acetylcholine receptor in Homo sapiens (human) SH-SY5Y cells co-expressing beta2beta4alpha5 Nicotinic acetylcholine receptor subunits
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 210.67, ALogP 1.07, HBA 2, HBD 2, PSA 52.01, QED 0.72
Compound (SMILES): C[n+]1ccc(-c2ccccc2)cc1
InChIKey: FMGYKKMPNATWHP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 170.24, ALogP 2.18, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): O=C(NC1C2CCC(C2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(NC1CNC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-FZCLLLDFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C#N
InChIKey: INNRTYATIQKSRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 365.4, ALogP 4.2, HBA 7, HBD 2, PSA 121.21, QED 0.71
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WYHZNSRQYYJYTK-KBPBESRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1)C(C)C
InChIKey: LICYULLQPIZDET-MSOLQXFVSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity of compound against tissue type plasminogen activator was determined
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 466.58, ALogP 1.84, HBA 6, HBD 2, PSA 119.49, QED 0.57
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1NCC1=NCCN1
InChIKey: FFVMPJRYEFKURT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: NIILDWZATWLEEZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.35, ALogP 0.81, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: NEAKCLFZBLSGMR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.32, ALogP 1.52, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: MXLGWPUNPPHJQC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Compound was evaluated for in vitro functional inhibitory potency for prevention of sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptors)
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 665.73, ALogP 4.46, HBA 13, HBD 2, PSA 176.22, QED 0.19
Compound (SMILES): CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: GZBURIYLLVULIF-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CSc1ccc(C)cc1NCC1=NCCN1
InChIKey: ZVVQFUFKMNLNCB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 235.36, ALogP 2.13, HBA 4, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIKey: RNPCNKHTEISXAL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1N
InChIKey: BNBHRFGMJAMOPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.39, ALogP 3.95, HBA 7, HBD 2, PSA 120.64, QED 0.73
Compound (SMILES): O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 279.37, ALogP 0.82, HBA 5, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
InChIKey: VFLQPKLTPYIDEK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1NCC1=NCCN1
InChIKey: ZHDIISZEXUGDAJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 255.77, ALogP 2.48, HBA 4, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: AVRQNXKPTRWLBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.39, ALogP 4.32, HBA 6, HBD 2, PSA 97.42, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]
InChIKey: KTXLAHKXAQGXAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 386.37, ALogP 4.28, HBA 8, HBD 1, PSA 137.76, QED 0.51
Compound (SMILES): CSc1ccc(F)cc1NCC1=NCCN1
InChIKey: BCCMUPQZPVRDCD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: KCCUCWCDLCVQBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.43, ALogP 4.33, HBA 7, HBD 2, PSA 123.72, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZZCOHDYKTIEHEF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.35, ALogP 0.89, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: GCKZXLFIXXZGHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Br
InChIKey: VKQKEROEGYSHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 419.29, ALogP 5.09, HBA 6, HBD 2, PSA 97.42, QED 0.61
Compound (SMILES): C=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: OFZPTYFLZZXCJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 355.45, ALogP 5.4, HBA 5, HBD 2, PSA 73.63, QED 0.64
Compound (SMILES): C#Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: QPWFFPQWSFQAFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.43, ALogP 4.74, HBA 5, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: XVYFBYVSZOCXRJ-OMQKAAQBSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity of compound against tissue type plasminogen activator was determined
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 512.65, ALogP 2.75, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): Cc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: LIBNIJRKGCRKDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.33, ALogP 5.62, HBA 5, HBD 1, PSA 61.6, QED 0.56
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
InChIKey: FAINGUBYHMRNKU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIKey: YYHDOUOUAFMQDK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.79
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 expressed in CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: FLCKUBUGOFHCRF-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(F53L) mutant
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 800.95, ALogP 1.44, HBA 9, HBD 8, PSA 224.29, QED 0.12
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61
Compound (SMILES): Sc1nc2ccccc2[nH]1
InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 150.21, ALogP 1.85, HBA 2, HBD 2, PSA 28.68, QED 0.55
Compound (SMILES): NCCNCCN
InChIKey: RPNUMPOLZDHAAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 103.17, ALogP -1.51, HBA 3, HBD 3, PSA 64.07, QED 0.38
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2COCc2ccccc2)C1=O
InChIKey: QIXOXAUNCKVBGL-HTXNQAPBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M2 using [3H]QNB radioligand
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.41, ALogP 2.67, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG-KO-STING cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2CN(C)C)C1=O
InChIKey: ONWKWAMFSRFAOY-WYMLVPIESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M2 using [3H]QNB radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 1.02, HBA 5, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 30 uM, expressed in Xenopus oocytes
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-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 = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): Nc1nc2ccccc2[nH]1
InChIKey: JWYUFVNJZUSCSM-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): O=C(NC1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-LFABVHOISA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2