lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCC=C1c2ccccc2CCc2ccccc21
InChIKey: PHVGLTMQBUFIQQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 263.38, ALogP 3.83, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: IENZQIKPVFGBNW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P6U0
Assay: Inhibition of rat spleen FGR
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine seminal microsomal COX1 assessed as PGE2 production preincubated for 10 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Beta-lactamase from RTEM-2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIKey: OGJPXUAPXNRGGI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.34, ALogP 1.27, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(E545K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Binding constant for INSRR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: Ki = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CC(N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: NDDAHWYSQHTHNT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.84, ALogP 2.08, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.55, ALogP 4.37, HBA 6, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibitory concentration against [3H]17-beta-estradiol binding to human estrogen receptor 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 268.36, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o3) chimeric receptor expressed in A9 L cells
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
InChIKey: CXOFVDLJLONNDW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: ATP-dependent RNA helicase DHX30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L2E3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 = 44999.7 nM (pChEMBL 4.349999904632568)
Descriptors: MW 804.03, ALogP 4.64, HBA 12, HBD 3, PSA 178.36, QED 0.18
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.86, ALogP 4.53, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIKey: GJQPMPFPNINLKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.16, ALogP 0.29, HBA 4, HBD 2, PSA 120.32, QED 0.82
Compound (SMILES): CCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: FLOSMHQXBMRNHR-QPJJXVBHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.28, ALogP -1.42, HBA 6, HBD 1, PSA 107.41, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDDDEECHVMSUSB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli (ec) Dihydrofolate reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in presence of NADPH generating system by fluorescence assay
Measurement: IC50 = 8193 nM (pChEMBL 5.090000152587891)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-QZQOTICOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by non-competitive Lineweaver-Burke plot
Measurement: Ki = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)O
InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP 1.31, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZEWQUBUPAILYHI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity of compound against bovine carbonic anhydrase IV
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Non-competitive inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIKey: WVPSKSLAZQPAKQ-CDMJZVDBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against Histamine H2 receptor expressed as the charge of receptor sensitivity was determined at pH 7.0
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: FABPRXSRWADJSP-MEDUHNTESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIKey: JZUFKLXOESDKRF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.75, ALogP -0.35, HBA 5, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: Inhibitory activity against Bacillus subtilis AcpS by HTRF assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.75, ALogP 1.89, HBA 5, HBD 3, PSA 122.63, QED 0.77
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: WKSAUQYGYAYLPV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: JNMRHUJNCSQMMB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.32, ALogP 1.53, HBA 5, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: XCGSFFUVFURLIX-VFGNJEKYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 0.948 nM (pChEMBL 9.020000457763672)
Descriptors: MW 581.67, ALogP 1.99, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2CR expressed in HEK293 cells incubated for 2 hrs by FLIPR calcium assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 7056.9 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned Muscarinic acetylcholine receptor M3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChIKey: JLKIGFTWXXRPMT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 1.37, HBA 5, HBD 2, PSA 98.22, QED 0.8
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CNCCC=C1c2ccccc2CCc2ccccc21
InChIKey: PHVGLTMQBUFIQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 263.38, ALogP 3.83, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): C#CC(N)CCC(=O)O
InChIKey: BJNIHWSOVCDBHS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 127.14, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1
InChIKey: OODDZQQDDOVCFD-SCLBCKFNSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibitory concentration against adenosine deaminase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 2, PSA 81.14, QED 0.73
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIKey: ARDXPWJWTGZJGO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.49, ALogP 5.49, HBA 5, HBD 1, PSA 79.55, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cnc5ccccc5c4)CC3)C1CO2
InChIKey: SWMRFMZFBGUQMK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.56, ALogP 3.18, HBA 8, HBD 0, PSA 68.65, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cccc5ccccc45)CC3)C1CO2
InChIKey: JNMSRIDVZNTYJE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccc5ncccc5c4)CC3)C1CO2
InChIKey: APNJYYQXBHETAR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 474.56, ALogP 3.18, HBA 8, HBD 0, PSA 68.65, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4csc5ccccc45)CC3)C1CO2
InChIKey: SNKCREOVGWDJDI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.6, ALogP 3.85, HBA 8, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccc5ccccc5c4)CC3)C1CO2
InChIKey: XHLHZPFSBCZVEA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C(\C)c4ccccc4)CC3)C1CO2
InChIKey: YMYZKGIHGMHZDL-DJKKODMXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CO2
InChIKey: JWYUBODPEUBFLH-CPNJWEJPSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): Oc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: AXPGZURVLRWNBR-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYPYYCAJJQRRHV-BTDLAOMPSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of hog man plasma renin activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 801.98, ALogP 1.81, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OC2CCCCC2)cc1
InChIKey: KFASYAQTQCGPKV-YLFCFFPRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 430.48, ALogP -0.64, HBA 8, HBD 5, PSA 156.63, QED 0.3
Compound (SMILES): Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)cc1
InChIKey: PBNJEFLDXFIGNG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.71, ALogP 6.48, HBA 2, HBD 1, PSA 33.61, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCC(=O)c4ccccc4)CC3)C1CO2
InChIKey: AWPNMWRTPSQMFC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 465.55, ALogP 2.71, HBA 8, HBD 0, PSA 72.83, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCc4ccccc4)CC3)C1CO2
InChIKey: AVVCHEPXGGYIRM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.54, ALogP 2.68, HBA 7, HBD 0, PSA 55.76, QED 0.66
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LQZDEWIIFWHTLX-BSDSXHPESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 438.46, ALogP -0.77, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
InChIKey: DKZBKKHAGYCGJG-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 317.39, ALogP 1.92, HBA 5, HBD 3, PSA 87.12, QED 0.68
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccc(C(F)(F)F)cc3)cc2)C1
InChIKey: VINPBPAOFNCDSB-IZZNHLLZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake into rat synaptosomes by Serotonin transporter
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 544.02, ALogP 5.64, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity for the Dopamine receptor D2S was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CC1CCCCC1
InChIKey: GBFHSQJNPGVNMH-ZVTBYLAHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 in guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 339.52, ALogP 5.03, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCOCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: AKYMKOCEELSTOI-ABZYKWASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 in guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 315.46, ALogP 3.49, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity for the Dopamine receptor D2S was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): FC(F)(F)c1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: JFFIIIVILGKQSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity for the Dopamine receptor D2S was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 361.37, ALogP 4.07, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity for the Dopamine receptor D2S was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): CC(C)CN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: CRNNZEPXNBVIRH-ABZYKWASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 in guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 299.46, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)n1S(=O)(=O)N(C)C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: BLALMZNPJBBFCN-FOWTUZBSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity for retinoic acid receptor RXR gamma in transcriptional activation assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.61, ALogP 4.45, HBA 5, HBD 1, PSA 92.5, QED 0.71
Compound (SMILES): C/C(=C\c1nc(C(=O)O)c[nH]1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: DYDVTRMDNGTYGL-GXDHUFHOSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity for retinoic acid receptor RXR gamma in transcriptional activation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.48, ALogP 5.33, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): COCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: RXJLPWXRPNCGLY-PAMZHZACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): C=CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: SISVKKMIVGWPLL-PAMZHZACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1cccs1
InChIKey: KQYOUOIJGNIBFU-RCCQNZRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 381.54, ALogP 4.79, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCCF
InChIKey: BPUIXKIABUVKTM-PAMZHZACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 in guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 303.42, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CC1CCCC1
InChIKey: IWDZOLLSPCEXLJ-UGGDCYSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 in guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 325.5, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-IRCOFANPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QPAMXNZWXFZISY-SDNWHVSQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity for retinoic acid receptor RXR alpha in transcriptional activation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCOCCOc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: AHSZJHCTCQGTRY-GBJTYRQASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.44, ALogP -1.94, HBA 9, HBD 5, PSA 165.86, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-WYUUTHIRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-USZNOCQGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(F)(F)F
InChIKey: JVDYHGRJOLGWFV-MYFVLZFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 339.4, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1ccco1
InChIKey: YBXNDQIEEVILNJ-RCCQNZRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.47, ALogP 4.32, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity against Opioid receptor delta 1 was determined by measuring the inhibition of [3H]DPDPE binding to rat forebrain membranes
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 1452.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(CC1CC1)CC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XMFJUPAXGQSFIW-FOMVZIENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity against Opioid receptor delta 1 was determined by measuring the inhibition of [3H]DPDPE binding to rat forebrain membranes
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1470.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OHPCANLMUJRLSF-GOWLZWIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity against Opioid receptor delta 1 was determined by measuring the inhibition of [3H]DPDPE binding to rat forebrain membranes
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1542.9
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(O)c1cccs1
InChIKey: RBIPSMFEMQGQTP-HUHVMKPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.56, ALogP 4.64, HBA 4, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): CC1=C(SCCO)C(=O)c2ccccc2C1=O
InChIKey: MZIOEPIEDDJOPP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (378-566) expressed in Escherichia coli
Measurement: IC50 = 23630 nM (pChEMBL 4.630000114440918)
Descriptors: MW 248.3, ALogP 2.07, HBA 4, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(O)c1ccco1
InChIKey: QKTRBTWYSXCKTF-HUHVMKPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.49, ALogP 4.17, HBA 4, HBD 2, PSA 56.84, QED 0.85
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCOc1ccccc1
InChIKey: ANPFDZVJMUWEGU-XAGPSQNTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.5, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NJLPYJKKKSBCSK-WDCKUFQWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: Antagonist activity at mouse LPA1 receptor transfected in HEK293T cells
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 601.77, ALogP 8.44, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2C(=O)NO)cc1
InChIKey: FABJTKDLHAAFNV-DGAVXFQQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9 (gelatinase B)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.43, ALogP -0.55, HBA 8, HBD 3, PSA 134.63, QED 0.45
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3cccc(C(F)(F)F)c3)cc2)C1
InChIKey: CYORBGPGFWOAPN-IZZNHLLZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake into rat synaptosomes by Serotonin transporter
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 544.02, ALogP 5.64, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): NCCCC1CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)SCCN(Cc3cccc4ccccc34)C(=O)C12
InChIKey: DPGNBBMMTWINDM-NDORLILTSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration required for somatostatin 3 receptor in radioligand binding assay ([125I]Tyr11-SRIF)
Measurement: IC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 554.76, ALogP 5.35, HBA 4, HBD 2, PSA 82.43, QED 0.32
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67