lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
InChIKey: QKKGSTFAKMXWFE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: HRBJVYYIBYQKRV-TYZXPVIJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.45, ALogP 3.24, HBA 3, HBD 3, PSA 80.14, QED 0.62
Compound (SMILES): CCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UFSULTLEIKMZQU-OMOCHNIRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.53, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: HOYKNPXNYUOCRM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse recombinant histamine H3 receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: JHBYRHQSNOLZKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.94, ALogP 4.09, HBA 5, HBD 2, PSA 110.32, QED 0.42
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIKey: YYCPXVRHQUEVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CC1CC1)CC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: RBRHSYULRVRCBX-UHUGOGIASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.54, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O
InChIKey: ILVXQPRFMVXZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.52, ALogP 3.5, HBA 6, HBD 2, PSA 110.32, QED 0.45
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK10
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.56, ALogP 3.13, HBA 6, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: IKWFQXGEZRZQLT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.28, ALogP 4.37, HBA 6, HBD 1, PSA 123.58, QED 0.6
Compound (SMILES): c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIKey: VHOZFHYPZOTVKS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
InChIKey: DQYGXRQUFSRDCH-UQIIZPHYSA-M
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of Tag-lite green-labeled agonist binding to terbium fluorophore-labeled human N-terminal SNAP-tag GnRh receptor expressed in HEK293 cells assessed as equilibrium dissociation constant by TR-FRET assay
Measurement: Kd = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIKey: HDWIHXWEUNVBIY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.42, ALogP 1.63, HBA 5, HBD 3, PSA 118.36, QED 0.7
Compound (SMILES): CCCCOC(=O)c1ccc(O)cc1
InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 194.23, ALogP 2.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CCCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: FIIZGBLPZZYXCS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 242.37, ALogP 3.59, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
InChIKey: BMZRVOVNUMQTIN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 1, PSA 81.2, QED 0.66
Compound (SMILES): Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F
InChIKey: CJTLKLBSIFQKNT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: UPBLLWLBMPEKKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.5, ALogP 3.31, HBA 6, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl
InChIKey: HORQTONVLZMNKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): NC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: NFGYCDMEQBZTMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZWUFGBNOUKQGBR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of human histamine H4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.5, ALogP 5.11, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P14422
Assay: Inhibition of rabbit sPLA2 group 2A
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human wild type D3 receptor expressed in human HEK293 cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: OYAMULIHRWEUAR-GQCTYLIASA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta in presence of 2 uM ATP
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 558.15, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.25
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: GOPCNWYYZCPBLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human wild type D3 receptor expressed in human HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.62, ALogP 6.22, HBA 4, HBD 0, PSA 33.95, QED 0.28
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: XPYIYGNESFLQAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.53, ALogP 4.07, HBA 4, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: NBSXJRVUFKLMBN-REZTVBANSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.05, ALogP 3.34, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IMLXFZLHOPEBPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-YDLVXVFUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
InChIKey: AOFJRBMLTUGMMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.5, ALogP 4.24, HBA 5, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2
InChIKey: WQPHROPLMJSADO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.5, ALogP 4.47, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: AXPCHVXFDHPTBW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: SUULIUKTZNKMMB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
InChIKey: QKKGSTFAKMXWFE-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: HRBJVYYIBYQKRV-TYZXPVIJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 411.45, ALogP 3.24, HBA 3, HBD 3, PSA 80.14, QED 0.62
Compound (SMILES): CCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UFSULTLEIKMZQU-OMOCHNIRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 453.53, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: HOYKNPXNYUOCRM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of human histamine H4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: JHBYRHQSNOLZKK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 475.94, ALogP 4.09, HBA 5, HBD 2, PSA 110.32, QED 0.42
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIKey: YYCPXVRHQUEVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CC1CC1)CC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: RBRHSYULRVRCBX-UHUGOGIASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.54, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): CC(CCOC(=O)C1CC1)N(C)C.O=C(O)C(=O)O
InChIKey: UENXJDODFCXESP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 185.27, ALogP 1.28, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP3K10
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.56, ALogP 3.13, HBA 6, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIKey: VHOZFHYPZOTVKS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
InChIKey: DQYGXRQUFSRDCH-UQIIZPHYSA-M
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2383.41 nM (pChEMBL 5.619999885559082)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIKey: HDWIHXWEUNVBIY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.42, ALogP 1.63, HBA 5, HBD 3, PSA 118.36, QED 0.7
Compound (SMILES): CCCCOC(=O)c1ccc(O)cc1
InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 194.23, ALogP 2.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CCCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: FIIZGBLPZZYXCS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 242.37, ALogP 3.59, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
InChIKey: BMZRVOVNUMQTIN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 1, PSA 81.2, QED 0.66
Compound (SMILES): Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F
InChIKey: CJTLKLBSIFQKNT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 8116.15 nM (pChEMBL 5.090000152587891)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in mouse AtT-20 cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: UPBLLWLBMPEKKB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 466.5, ALogP 3.31, HBA 6, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2 group 2A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as dissociation constant
Measurement: Kd = 115.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 D3.32E mutant receptor expressed in human HEK293 cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: OYAMULIHRWEUAR-GQCTYLIASA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6 in presence of 2 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 558.15, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.25
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: GOPCNWYYZCPBLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 D3.32E mutant receptor expressed in human HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.62, ALogP 6.22, HBA 4, HBD 0, PSA 33.95, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: NBSXJRVUFKLMBN-REZTVBANSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.05, ALogP 3.34, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IMLXFZLHOPEBPM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
InChIKey: AOFJRBMLTUGMMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.5, ALogP 4.24, HBA 5, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: AXPCHVXFDHPTBW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: SUULIUKTZNKMMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
InChIKey: QKKGSTFAKMXWFE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: JHBYRHQSNOLZKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.94, ALogP 4.09, HBA 5, HBD 2, PSA 110.32, QED 0.42
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.56, ALogP 3.13, HBA 6, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIKey: VHOZFHYPZOTVKS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
InChIKey: DQYGXRQUFSRDCH-UQIIZPHYSA-M
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: EC50 = 5480.62 nM (pChEMBL 5.260000228881836)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIKey: HDWIHXWEUNVBIY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.42, ALogP 1.63, HBA 5, HBD 3, PSA 118.36, QED 0.7
Compound (SMILES): CCCCOC(=O)c1ccc(O)cc1
InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of recombinant full length H-RNAase L (1 to 741 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition rate in presence of 2-5A and ATP/MgCl2 by STD-NMR spectroscopy
Measurement: IC50 = 2400000 nM (pChEMBL 2.619999885559082)
Descriptors: MW 194.23, ALogP 2.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 40 production by cell-free assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
InChIKey: BMZRVOVNUMQTIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 1, PSA 81.2, QED 0.66
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: UPBLLWLBMPEKKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.5, ALogP 3.31, HBA 6, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2 group 10
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 F6.51W mutant receptor expressed in human HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: OYAMULIHRWEUAR-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in presence of 6 uM ATP
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 558.15, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.25
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: GOPCNWYYZCPBLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 F6.51W mutant receptor expressed in human HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.62, ALogP 6.22, HBA 4, HBD 0, PSA 33.95, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: NBSXJRVUFKLMBN-REZTVBANSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.05, ALogP 3.34, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IMLXFZLHOPEBPM-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
InChIKey: AOFJRBMLTUGMMP-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.5, ALogP 4.24, HBA 5, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: AXPCHVXFDHPTBW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: SUULIUKTZNKMMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
InChIKey: QKKGSTFAKMXWFE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-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 432.56, ALogP 3.13, HBA 6, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIKey: VHOZFHYPZOTVKS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
InChIKey: DQYGXRQUFSRDCH-UQIIZPHYSA-M
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: EC50 = 3575.08 nM (pChEMBL 5.449999809265137)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIKey: HDWIHXWEUNVBIY-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 421.42, ALogP 1.63, HBA 5, HBD 3, PSA 118.36, QED 0.7
Compound (SMILES): CCCCOC(=O)c1ccc(O)cc1
InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 194.23, ALogP 2.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 42 production by cell-free assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7697 nM (pChEMBL 5.110000133514404)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
InChIKey: BMZRVOVNUMQTIN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 1, PSA 81.2, QED 0.66
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS binding
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65