lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: LYDZRRKPDGFEON-JSGCOSHPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 269.77, ALogP 2.66, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)nc1
InChIKey: OSEVIYJKDQCRJK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.59, ALogP 2.98, HBA 6, HBD 0, PSA 38.74, QED 0.59
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: BWMDINMAJBXMLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 407.61, ALogP 3.59, HBA 5, HBD 0, PSA 25.85, QED 0.59
Compound (SMILES): Clc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIKey: YWGRWBCJUGEEBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.51, ALogP 5.5, HBA 4, HBD 0, PSA 12.96, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)n1
InChIKey: RZIJMFBERNFJML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.63, ALogP 3.89, HBA 5, HBD 0, PSA 25.85, QED 0.57
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: 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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)c4)CC3)CC2)c1
InChIKey: CQEUVRXXXLSTIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 434.67, ALogP 4.81, HBA 4, HBD 0, PSA 12.96, QED 0.53
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)cc1
InChIKey: ORESESSHUCUUFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.62, ALogP 4.19, HBA 4, HBD 0, PSA 12.96, QED 0.58
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(OC)c4)CC3)CC2)c1
InChIKey: IMWNCWRNMUKPGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 466.67, ALogP 4.21, HBA 6, HBD 0, PSA 31.42, QED 0.46
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: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.7, ALogP 6.91, HBA 6, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): CCCCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: CTKVVCDWNBLQHQ-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.66, ALogP 6.24, HBA 6, HBD 1, PSA 81.54, QED 0.14
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: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 77140 nM (pChEMBL 4.110000133514404)
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 Y253F mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Inhibition of FucT-6 (unknown origin)
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 386.49, ALogP 3.92, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: YIBVZVMKYAKPQY-VAWYXSNFSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.49, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.45
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 human CBS T193A mutant assessed as reduction in H2S production using 2 mM S-methylcysteine as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
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: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
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: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71542 nM (pChEMBL 4.144999980926514)
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: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.93, ALogP 3.2, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1
InChIKey: LZGMTRHJVPZBFE-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 48930 nM (pChEMBL 4.309999942779541)
Descriptors: MW 387.48, ALogP 2.97, HBA 5, HBD 2, PSA 87.72, QED 0.73
Compound (SMILES): O.Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: OFUMQWOJBVNKLR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S
InChIKey: NJNBOILPWXEYGR-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CSc1nc(SCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: JQFMWAZMMYZMOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Antagonist activity at mouse PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as inhibition of rosiglitazone-induced luciferase activity by transactivation assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 414.58, ALogP 5.48, HBA 6, HBD 1, PSA 63.08, QED 0.3
Compound (SMILES): Oc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: GFIBJCSJSOCGMM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 261.32, ALogP 4.05, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIKey: DPUOLQHDNGRHBS-KTKRTIGZSA-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 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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta 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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1806.1
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2
InChIKey: IKHLOSVJEXMGIO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (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: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma 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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
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: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I-C5a] from C5a receptor in human PBMC by scintillation counting
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I-C5a] from C5a receptor in human PBMC by scintillation counting
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I-C5a] from C5a receptor in human PBMC by scintillation counting
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
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: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I-C5a] from C5a receptor in human PBMC by scintillation counting
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1209.48
Compound (SMILES): C=CCC(OC)[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: AOUKQWFJPNRGAH-FGJGXXMFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 1248 nM (pChEMBL 5.900000095367432)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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 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 = 398.11 nM (pChEMBL 6.400000095367432)
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 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 = 100 nM (pChEMBL 7)
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 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 = 19.95 nM (pChEMBL 7.699999809265137)
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: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT 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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT 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): FC(F)(F)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: UUTLATQGKXUVDD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 309.33, ALogP 3.89, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): Clc1ccc([C@]23CCN4CC[C@]2(C4)C3)cc1Cl
InChIKey: URWDPKNAGFZFDK-ZIAGYGMSSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: Antagonist activity at human TRPV1 receptor
Measurement: IC50 > 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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.87, ALogP 5.01, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIKey: QUGJQHPXPDKQSU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.42, ALogP 1.91, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OKXFBEYCJRMINR-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 385.08 nM (pChEMBL 6.409999847412109)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): Nc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: MVDKLMQNQSJYHJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 260.34, ALogP 3.92, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2cccc(N)c2)cc1
InChIKey: ZBBONVVBPSZXJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 300.41, ALogP 5.17, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1N
InChIKey: SRXFPSNWVWAMBL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 275.36, ALogP 3.5, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(N)c(N)c2)cc1
InChIKey: GHOBTHCFQZXIBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 315.42, ALogP 4.75, HBA 3, HBD 2, PSA 64.93, QED 0.69
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 Activators 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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 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: 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 = 1000 nM (pChEMBL 6)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 2454 nM (pChEMBL 5.610000133514404)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in HUVEC cells after 24 hrs by Western blotting
Measurement: IC50 < 1 nM (pChEMBL 9)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2cccc(O)c2)cc1
InChIKey: JKDQWEZESBYNMI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.39, ALogP 5.3, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: SFFLHOMUFWFHRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 279.31, ALogP 4.18, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(F)c2)cc1
InChIKey: MMMNQMIQOUFMSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes
Measurement: IC50 = 17650 nM (pChEMBL 4.75)
Descriptors: MW 319.38, ALogP 5.44, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Clc1ccc([C@]23CNCC[C@H]2C3)cc1Cl
InChIKey: IWEJGKHITDGZSV-CABZTGNLSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COc1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: XGWXPMUNGMSGIF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 271.36, ALogP 2.88, HBA 3, HBD 1, PSA 41.15, QED 0.93
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O
InChIKey: KOYRCBKCALKGKO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 277.32, ALogP 3.75, HBA 3, HBD 2, PSA 53.35, QED 0.72
Compound (SMILES): CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1
InChIKey: STFAHYUUOLTNDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 317.39, ALogP 5, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): COC[C@@]12CCNC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: WGLPIGWBBSYDNT-KBPBESRZSA-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 = 1000 nM (pChEMBL 6)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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 (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 = 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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nc(cs2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: XWGHGIMKSBEUMD-SLQHSKKLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 606.84, ALogP 5.52, HBA 10, HBD 2, PSA 127.35, QED 0.19
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-TVQRCGJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT 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)c1cccc([N+](=O)[O-])c1
InChIKey: MTLOYHNBLPYTSE-TVQRCGJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT 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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.19, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2ccccc2)c2sccc23)cc1
InChIKey: BOCKHYZDGOPDGR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.59, ALogP 4.39, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(-c2ccccc2)cc1
InChIKey: CWQJTYANMLPKAM-IFXJQAMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1565 nM (pChEMBL 5.800000190734863)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.54, ALogP 3.85, HBA 9, HBD 1, PSA 89.25, QED 0.46