lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: VFSLPNVKMMJIGU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.41, ALogP 4.39, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C
InChIKey: NGZXDRGWBULKFA-VSGBNLITSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C(F)(F)F)cc2)cc(OCCc2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIKey: KWJPWFIDIAXISF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 602.6, ALogP 7.49, HBA 6, HBD 1, PSA 81.54, QED 0.12
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O
InChIKey: JIQMZCWTMHNZTD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.7, ALogP 6.91, HBA 6, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NIDYWHLDTIVRJT-BNDIWNMDSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 278.35, ALogP -0.23, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)c1
InChIKey: NMALPWQTHXMOIX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 514.43, ALogP 5.29, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2
InChIKey: WIGGVNIABVHHCS-QJAXDWLUSA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q11203
Assay: Inhibition of ST3N (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.49, ALogP 3.92, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIKey: QOPUSVUZHPIYER-TUXGATLDSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS assessed as reduction in H2S production using 2 mM S-methylcysteine as substrate preincubated for 3 mins followed by substrate addition measured in presence of Triton X-100
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 556.52, ALogP 4.79, HBA 10, HBD 5, PSA 162.98, QED 0.24
Compound (SMILES): Cc1cc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)ccc1[N+](=O)[O-]
InChIKey: FHYGFHQBXJYJHC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 18073 nM (pChEMBL 4.739999771118164)
Descriptors: MW 549.89, ALogP 5.23, HBA 6, HBD 2, PSA 127.64, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1
InChIKey: ZYYMBBMNVVYCEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.39, ALogP 2.1, HBA 7, HBD 2, PSA 123.67, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIKey: BRDBEERUXFPTMZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.93, ALogP 3.2, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): CSc1nc(SCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: JQFMWAZMMYZMOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Antagonist activity at rat PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as inhibition of rosiglitazone-induced luciferase activity by transactivation assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.58, ALogP 5.48, HBA 6, HBD 1, PSA 63.08, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIKey: DPUOLQHDNGRHBS-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.58, ALogP 7.67, HBA 1, HBD 1, PSA 37.3, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: VKOBVWXKNCXXDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.54, ALogP 7.11, HBA 1, HBD 1, PSA 37.3, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JFIZDHNOWAMQCK-USYCUCTRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1806.1
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2
InChIKey: IKHLOSVJEXMGIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.44, ALogP 6.01, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: HCVIUTOAKUKQLC-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 400.48, ALogP 4.3, HBA 6, HBD 1, PSA 63.42, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: CMWKVPYIDPPPIC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition PDGFRbeta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 0.58, HBA 8, HBD 3, PSA 139.12, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CYLQZMDPLMYAJE-WUXWQJPASA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1659.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KHIZCRHIQGTPIA-RUFGCVQFSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1223.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: STNHATURVJMHAB-XMVMVGLXSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1241.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UQHASKFHSBOLPX-YWIMOIQDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1209.48
Compound (SMILES): C=CCC(OC)[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: AOUKQWFJPNRGAH-FGJGXXMFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 326.27, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: DICVBGGIAAPPNV-ZSUDRMHPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc3ccccc3c1)C2
InChIKey: KTJHVHZJTXJNIH-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 267.37, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): OC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RVRYTWVPEPGNKI-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 272.17, ALogP 2.61, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): CCOC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: PWRNDGOMCQHVRL-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(COCC2CC2)C3)cc1Cl
InChIKey: ZPPOFTVMEMXBDU-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
InChIKey: YUDPTGPSBJVHCN-VMMWWAARSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Binding affinity to Escherichia coli FimH
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.31, ALogP -0.72, HBA 8, HBD 4, PSA 129.59, QED 0.54
Compound (SMILES): CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: ZWMHSADWUIOURG-ZFWWWQNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 283.8, ALogP 3.05, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: KHVUFWSEOLNUFN-IINYFYTJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
InChIKey: XVUDIIQDUSBBTF-IINYFYTJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CC1NC(C)(C)COC1(O)c1cccnc1
InChIKey: FAQPJNPOZWJWED-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): CC1NC(C)(C)COC1(O)c1ccccn1
InChIKey: WROCJHDKYNTMKL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): Clc1ccc([C@]23CCN4CC[C@]2(C4)C3)cc1Cl
InChIKey: URWDPKNAGFZFDK-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 268.19, ALogP 3.73, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: IDZHTXAQLXVBJW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.42, ALogP 3.07, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RWGXNTUFMXASQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.79, ALogP 2.27, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): Cc1nc(Nc2cccc3c2C[C@H](O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: CHLCWXNTFXVPAL-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.39, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: RYBIYPPJKCXLPB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490.87, ALogP 5.01, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OKXFBEYCJRMINR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1N
InChIKey: SRXFPSNWVWAMBL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 275.36, ALogP 3.5, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)nc(O)c1ccccc12
InChIKey: MWPPELUBOBZLKD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.45, ALogP 5.71, HBA 4, HBD 3, PSA 99.52, QED 0.31
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc21
InChIKey: FWBOEFCUNSPGBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.5, ALogP 6.43, HBA 3, HBD 2, PSA 71.33, QED 0.33
Compound (SMILES): COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2ccc(Br)cc12
InChIKey: MOUUEZBTGQRNJV-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)O)c2C)cc1
InChIKey: VMAAFUOXTWPYRN-YVLHZVERSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 432.44, ALogP 4.17, HBA 4, HBD 5, PSA 132.55, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: BFAFTEXTXVWPSX-BOPFTXTBSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human cKIT phosphorylation in HUVEC cells after 24 hrs by Western blotting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 344.37, ALogP 4.15, HBA 2, HBD 4, PSA 86.02, QED 0.54
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: SFFLHOMUFWFHRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 279.31, ALogP 4.18, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Clc1ccc([C@]23CNCC[C@H]2C3)cc1Cl
InChIKey: IWEJGKHITDGZSV-CABZTGNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COC[C@@]12CCNC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: WGLPIGWBBSYDNT-KBPBESRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1Cl
InChIKey: WLKRXZPXLZNFIR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.93, ALogP 3.2, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1
InChIKey: XWFRNTHGPRGCNS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.24, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCOC(=O)c1c(N)ssc1=S
InChIKey: AJKJMMOOZCTJMG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 221.33, ALogP 2.3, HBA 6, HBD 1, PSA 52.32, QED 0.47
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-TVQRCGJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 255.74, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-RNCFNFMXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1
InChIKey: NGHJSSNVKXEBAB-GXFFZTMASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 221.3, ALogP 1.62, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
InChIKey: NNTJAYKRPQPBCZ-TVQRCGJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1
InChIKey: DHXSMGUKIICGAC-TVQRCGJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 300.2, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1
InChIKey: RLZACOPBIXSOEX-SMDDNHRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 235.33, ALogP 1.93, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1
InChIKey: ZHBAFJPTWCEURK-IINYFYTJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 251.33, ALogP 1.63, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc([N+](=O)[O-])c1
InChIKey: MTLOYHNBLPYTSE-TVQRCGJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 266.3, ALogP 1.53, HBA 5, HBD 2, PSA 84.63, QED 0.63
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)cc1
InChIKey: SXEGCINDYXTNFI-TVQRCGJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
InChIKey: MFHSHFDIBPWOJA-TVQRCGJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): Cc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1
InChIKey: PLVMDZQEFNUCOF-SMDDNHRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 235.33, ALogP 1.93, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1
InChIKey: QAPDCFXYLMIQOK-IINYFYTJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 1.63, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1
InChIKey: LHPUYZQFWLLHPT-ISVAXAHUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 257.28, ALogP 1.9, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CC1NC(C)(C)COC1(O)c1ccc(Cl)c(Cl)c1
InChIKey: GRQDILLJMSLURW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 290.19, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(F)cc(F)c1
InChIKey: FOKYJAFKMXEAJL-ISVAXAHUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 257.28, ALogP 1.9, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CC1NC(C)(C)COC1(O)c1cc(Cl)cc(Cl)c1
InChIKey: DLXDOKNGJXKCNQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 290.19, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(-c2ccccc2)cc1
InChIKey: CWQJTYANMLPKAM-IFXJQAMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 297.4, ALogP 3.29, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): COc1ccc2[nH]c3ccccc3c2c1
InChIKey: BISIQSCKDZYPLR-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 197.24, ALogP 3.33, HBA 1, HBD 1, PSA 25.02, QED 0.64
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(-c2cccc3ccccc23)c1
InChIKey: FZKVHQCDVIXSMY-QMHKHESXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.46, ALogP 4.44, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: YFWBKVXUOIZZMD-QMHKHESXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.46, ALogP 4.44, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: LYDZRRKPDGFEON-JSGCOSHPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 269.77, ALogP 2.66, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: DOPDXKJFMWROQC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.54, ALogP 3.85, HBA 9, HBD 1, PSA 89.25, QED 0.46
Compound (SMILES): CC(C)CCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: VFSLPNVKMMJIGU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.41, ALogP 4.39, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C
InChIKey: NGZXDRGWBULKFA-VSGBNLITSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O
InChIKey: JIQMZCWTMHNZTD-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 478.7, ALogP 6.91, HBA 6, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NIDYWHLDTIVRJT-BNDIWNMDSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Binding affinity to Escherichia coli FimH assessed as dissociation constant by ITC analysis
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 278.35, ALogP -0.23, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)c1
InChIKey: NMALPWQTHXMOIX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 514.43, ALogP 5.29, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2
InChIKey: WIGGVNIABVHHCS-QJAXDWLUSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of ST6N (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.49, ALogP 3.92, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIKey: QOPUSVUZHPIYER-TUXGATLDSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS assessed as reduction in H2S production using 20 mM S-methylcysteine as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 556.52, ALogP 4.79, HBA 10, HBD 5, PSA 162.98, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1
InChIKey: ZYYMBBMNVVYCEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.39, ALogP 2.1, HBA 7, HBD 2, PSA 123.67, QED 0.56
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIKey: DPUOLQHDNGRHBS-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.58, ALogP 7.67, HBA 1, HBD 1, PSA 37.3, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: VKOBVWXKNCXXDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.54, ALogP 7.11, HBA 1, HBD 1, PSA 37.3, QED 0.27
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: HCVIUTOAKUKQLC-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 400.48, ALogP 4.3, HBA 6, HBD 1, PSA 63.42, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: CMWKVPYIDPPPIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition VEGFR1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 0.58, HBA 8, HBD 3, PSA 139.12, QED 0.6
Compound (SMILES): C=CCC(OC)[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: AOUKQWFJPNRGAH-FGJGXXMFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.27, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: DICVBGGIAAPPNV-ZSUDRMHPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc3ccccc3c1)C2
InChIKey: KTJHVHZJTXJNIH-QZTJIDSGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 267.37, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): OC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RVRYTWVPEPGNKI-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.17, ALogP 2.61, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: PWRNDGOMCQHVRL-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(COCC2CC2)C3)cc1Cl
InChIKey: ZPPOFTVMEMXBDU-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: ZWMHSADWUIOURG-ZFWWWQNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.8, ALogP 3.05, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: KHVUFWSEOLNUFN-IINYFYTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85