lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccco1)C(C(=O)/C=C/c1ccco1)=C1SCCCS1
InChIKey: CDXRSHKKQZISJY-CDJQDVQCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.47, ALogP 4.82, HBA 6, HBD 0, PSA 60.42, QED 0.41
Compound (SMILES): O=C1NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: KPJFDQSBTSOUHJ-YBEGLDIGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.24, ALogP 4.41, HBA 4, HBD 2, PSA 99.85, QED 0.46
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: YFVWOMKVZLGFTF-IARZGTGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 8529 nM (pChEMBL 5.070000171661377)
Descriptors: MW 490.69, ALogP 3.27, HBA 6, HBD 4, PSA 84.99, QED 0.28
Compound (SMILES): CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: FPPYRIIZLKMSNN-IRXDYDNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 10928 nM (pChEMBL 4.960000038146973)
Descriptors: MW 329.44, ALogP 1.39, HBA 5, HBD 5, PSA 90.54, QED 0.48
Compound (SMILES): CN(C)[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: USMHCZCVKSGXQI-ROUUACIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 17935 nM (pChEMBL 4.75)
Descriptors: MW 343.47, ALogP 1.73, HBA 5, HBD 4, PSA 81.75, QED 0.56
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: JHOJBACWBQNOPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.63, ALogP 5.93, HBA 7, HBD 1, PSA 73.83, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: DPHCOYXNWOIGKM-SSYAZFEXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte mu calpain
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 563.68, ALogP 2.5, HBA 6, HBD 2, PSA 121.88, QED 0.33
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ncccc2C#N)CC1)c1ccccc1
InChIKey: FNOGQMQARYNIFF-HIXSDJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 2.91, HBA 6, HBD 0, PSA 64.75, QED 0.56
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ncccc2C)CC1)c1ccccc1
InChIKey: AXYDXDSBVIECFN-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.34, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)N[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C1Cc2ccccc2C1
InChIKey: LVMBVJXKKILQII-PKTZIBPZSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 479.58, ALogP 1.19, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RGZRIGHDUGTQLR-PZJWPPBQSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 453.54, ALogP 1.01, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): CCOC1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O
InChIKey: XCFCFGDFIJDQNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 369.24, ALogP 3.4, HBA 6, HBD 0, PSA 57.26, QED 0.83
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc(O)cc1O
InChIKey: WMQMSHMVCOAVEN-CLTKARDFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.25, ALogP 0.44, HBA 4, HBD 4, PSA 81.59, QED 0.42
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: YFVWOMKVZLGFTF-HZFUHODCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 48207 nM (pChEMBL 4.320000171661377)
Descriptors: MW 490.69, ALogP 3.27, HBA 6, HBD 4, PSA 84.99, QED 0.28
Compound (SMILES): COc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: HKVXJSFCIOPEBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 538.65, ALogP 5.93, HBA 8, HBD 1, PSA 83.06, QED 0.31
Compound (SMILES): C[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: ZLWKYTCVHLWEOJ-CQSZACIVSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.5, ALogP 0.3, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: LQDOOQAUHRWSAG-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.43, HBA 6, HBD 0, PSA 53.85, QED 0.57
Compound (SMILES): CCO/N=C(\CCN1CCN(c2nccs2)CC1)c1ccccc1
InChIKey: JHVJCSPJYFYTJV-LVZFUZTISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.1, HBA 6, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CSc1ccc(/C=C2\N=CN(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIKey: KGOACNOBHXCLBC-PXNMLYILSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.91, ALogP 2.87, HBA 6, HBD 2, PSA 116.14, QED 0.51
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)CN(C)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1
InChIKey: LTQLAQMKBRHVMW-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 3967 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.6, ALogP 3.56, HBA 5, HBD 4, PSA 67.76, QED 0.35
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIKey: HLSZVIJXLSHTNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 538.65, ALogP 5.93, HBA 8, HBD 1, PSA 83.06, QED 0.31
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)o1
InChIKey: JKBUDDSGMWGQDN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.24, ALogP 2.96, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: OIAXYOYURWHBOP-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: OIAXYOYURWHBOP-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
InChIKey: DASVXRJADIYRNJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.35, ALogP 3.27, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: ZKMKAGTWPRBWAK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1C
InChIKey: RCSRPVRMQQOAEC-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)COP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: JHFFCCANVDNEQZ-RYDKOVQSSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 661.45, ALogP 0.26, HBA 17, HBD 6, PSA 277.36, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)OCP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: JOVJGNOXSXDEGH-RYDKOVQSSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 661.45, ALogP 0.26, HBA 17, HBD 6, PSA 277.36, QED 0.11
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIKey: OWVLKCRXPYZKDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 586.67, ALogP 6.08, HBA 9, HBD 1, PSA 92.29, QED 0.26
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CC(=O)O)cc1
InChIKey: OJKIUURDWZWFAM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 2.72, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1CCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: IPRXWMYVCKZIQS-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 673.77, ALogP -0.06, HBA 10, HBD 6, PSA 245.72, QED 0.12
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1
InChIKey: KDVGXXBOCUFNTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.29, ALogP 1.83, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1
InChIKey: RPPFHWBHHCJZJS-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.73, ALogP 1.13, HBA 6, HBD 2, PSA 111.96, QED 0.85
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: JLRPBEAXLCQKGS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.33, ALogP 2.31, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): O/N=C(\CCN1CCN(c2nccs2)CC1)c1ccccc1
InChIKey: SZMPQKFRLPKDJE-OBGWFSINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 2.53, HBA 6, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: WNAXKRPJRKDWMB-QURGRASLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.64, HBA 4, HBD 0, PSA 28.07, QED 0.57
Compound (SMILES): CC(C)C[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: KCOKYDPGATVVMB-OAQYLSRUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.58, ALogP 1.33, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)C3(NCC(=O)O)CCCC3)Cc3ccccc3C2)cc1
InChIKey: HCFOEEBQYUNBBT-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 477.57, ALogP 1.23, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccc(F)cc1OC(C)C
InChIKey: DUPIDHLQYAARAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 584.7, ALogP 6.85, HBA 8, HBD 1, PSA 83.06, QED 0.24
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: NBTNHSGBRGTFJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 568.68, ALogP 5.94, HBA 9, HBD 1, PSA 92.29, QED 0.28
Compound (SMILES): CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: YFUZVOLEKQFVCQ-OKCRAPNYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to SARS-CoV-1 MPro assessed as inhibition constant
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 600.76, ALogP 3.15, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1cccc(-c2ccccc2)c1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: GPYPLTYWZZWNHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 584.72, ALogP 7.59, HBA 7, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: KPQJQFYLUIIHKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 598.7, ALogP 5.95, HBA 10, HBD 1, PSA 101.52, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: QQVSOFKHHODIKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 628.73, ALogP 5.96, HBA 11, HBD 1, PSA 110.75, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1CCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: UHOUPDXHBXXBLE-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 646.75, ALogP 0.54, HBA 10, HBD 6, PSA 222.86, QED 0.13
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)NC(=O)CCc1c(C)cc(C(N)=O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YPSMIMXFFGKHRC-DJQAJQEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1564.91
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1Br
InChIKey: HOHNEHSZFDCPAH-JYRVWZFOSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 30 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 and calf intestinal phosphatase by malachite green dye based enzyme-coupled colorimetric assay relative to control
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.21, ALogP 4.5, HBA 4, HBD 1, PSA 79.2, QED 0.67
Compound (SMILES): CCCCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: GKAHQRUGLPWNGV-DARPEHSRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.51, ALogP 3.81, HBA 5, HBD 0, PSA 40.96, QED 0.38
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccc2C#N)CC1)c1ccccc1
InChIKey: ZIILEXADMQOPGL-DARPEHSRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.48, ALogP 3.51, HBA 5, HBD 0, PSA 51.86, QED 0.56
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccc2OC)CC1)c1ccccc1
InChIKey: RRLXSFARLGMETD-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.65, HBA 5, HBD 0, PSA 37.3, QED 0.53
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN(C)C)cc3)n2)c(OC)c1
InChIKey: PRFGCHAHYIAXCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 557.65, ALogP 6.13, HBA 9, HBD 1, PSA 98.28, QED 0.23
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN(C)C)cc3)n2)c(OC)c1
InChIKey: JBUBKVHDFJCRSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 571.68, ALogP 6.52, HBA 9, HBD 1, PSA 98.28, QED 0.19
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: PELUCDAGCYAICS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 612.73, ALogP 5.82, HBA 10, HBD 1, PSA 101.52, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CC(NC(=O)[C@H](NCC(=O)O)C(C)C)(C(=O)NCc1ccc(C(=N)N)cc1)C2
InChIKey: XILBTDJSAIAPHB-HSZRJFAPSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 525.61, ALogP 0.96, HBA 7, HBD 6, PSA 175.86, QED 0.18
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2cccnc2C1
InChIKey: LYYIHOVBKSYKLS-CGHJUBPDSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 466.54, ALogP 0.33, HBA 6, HBD 6, PSA 170.29, QED 0.22
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-IDZRBWSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 4969 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-DYIKCSJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 16984 nM (pChEMBL 4.769999980926514)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-OCBJUFRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 11273 nM (pChEMBL 4.949999809265137)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CN(C[C@@H](N)Cc1ccc(O)cc1)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1
InChIKey: MFJISDVQUKRCLK-ZEQRLZLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 10189 nM (pChEMBL 4.989999771118164)
Descriptors: MW 419.57, ALogP 3.3, HBA 5, HBD 4, PSA 81.75, QED 0.38
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1F
InChIKey: FWVWHGXSEQRIPA-OQKWZONESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.75, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CC(C)O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: PXGMOFVEMKIYBL-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.42, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): C=CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: DAYZTFAZYTUMGD-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 3.2, HBA 5, HBD 0, PSA 40.96, QED 0.32
Compound (SMILES): CCO/N=C(\CCN1CCN(c2cccc(OC)c2)CC1)c1ccccc1
InChIKey: QXVPJBFZQYNEQD-GHVJWSGMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.65, HBA 5, HBD 0, PSA 37.3, QED 0.53
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccc(OC)cc2)CC1)c1ccccc1
InChIKey: ZLAWFXLXUPPLDK-GHVJWSGMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.65, HBA 5, HBD 0, PSA 37.3, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: QOCMZEOVWQAOFT-XYISZGLCSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis ptpA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 845.06, ALogP 3.4, HBA 7, HBD 8, PSA 230.93, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)O
InChIKey: CLAPAZQQSRVIAI-HWYAFXHLSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis ptpA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 859.08, ALogP 3.79, HBA 7, HBD 8, PSA 230.93, QED 0.13
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccncc2C1
InChIKey: ZJMYARLVRTXNSZ-CGHJUBPDSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.54, ALogP 0.33, HBA 6, HBD 6, PSA 170.29, QED 0.22
Compound (SMILES): NC(CSCc1oc(-c2ccccc2)cc1C(=O)O)C(=O)O
InChIKey: OWKFSBMZASSGMV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.35, ALogP 2.29, HBA 5, HBD 3, PSA 113.76, QED 0.72
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-FRXPANAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 17799 nM (pChEMBL 4.75)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIKey: JNTMAZFVYNDPLB-PEDHHIEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 341.45, ALogP 0.97, HBA 4, HBD 3, PSA 112.73, QED 0.61
Compound (SMILES): N=c1c2ccccc2nc2n1CCC2
InChIKey: AOSPPBURKIEYRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 13152.25 nM (pChEMBL 4.880000114440918)
Descriptors: MW 185.23, ALogP 1.46, HBA 3, HBD 1, PSA 41.67, QED 0.66
Compound (SMILES): N=c1c2ccccc2nc2n1CCCCCC2
InChIKey: JMXRMRMGWCXWFG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 227.31, ALogP 2.63, HBA 3, HBD 1, PSA 41.67, QED 0.74
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3ccccc32)CC1
InChIKey: OFDFSLKEZUMNQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 2084 nM (pChEMBL 5.679999828338623)
Descriptors: MW 580.01, ALogP 5.67, HBA 7, HBD 1, PSA 69, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: PXHYKZAQKZISEK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.98, ALogP 4.47, HBA 6, HBD 1, PSA 60.41, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCSSCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XCPOVYLRRXLBNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.77, ALogP 1.16, HBA 8, HBD 4, PSA 178.52, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCS)cc1
InChIKey: JZKNJCVXNLUHEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 288.39, ALogP 0.31, HBA 4, HBD 3, PSA 89.26, QED 0.66
Compound (SMILES): c1ccc2c(NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: CRXRFHPFIFVXJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 534.79, ALogP 9.19, HBA 4, HBD 2, PSA 49.84, QED 0.17
Compound (SMILES): CC[C@@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: HDCICPRPCFHBGD-INIZCTEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 242.32, ALogP 3.48, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCC[C@@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: UXHYZGZHMBOLKB-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 256.34, ALogP 3.87, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: IMQLTHGMTZPIHZ-JXPYRENWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 564.82, ALogP 7.46, HBA 6, HBD 0, PSA 60.36, QED 0.2
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCSSCCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: ATIAHMMSIUIHRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 534.67, ALogP -0.58, HBA 14, HBD 4, PSA 230.08, QED 0.16
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3ccccc3)c(O)nc2cc1Cl
InChIKey: IYRZPMPRWYLMEU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 316.7, ALogP 3.87, HBA 5, HBD 2, PSA 96.49, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCC3CCC3)C2)C1
InChIKey: HJONUQJNSLJIMX-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 528.62, ALogP 5.1, HBA 3, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): CCCC(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NHLNXRIZUSPOSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.94, ALogP 3.95, HBA 5, HBD 1, PSA 51.18, QED 0.83
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCC3CCCC3)c3ccccc32)CC1
InChIKey: HINWGODKQABLIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 466.03, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.68
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: GFKGHNYRKPBMSP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 493.65, ALogP 6.32, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): Clc1ccc2c(c1)N=C1CCCN1C2NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VEIMVQZEDAZLJO-BVNFUTIRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 45.39 nM (pChEMBL 7.340000152587891)
Descriptors: MW 551.57, ALogP 6.96, HBA 6, HBD 1, PSA 57.81, QED 0.28
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCCc3ccccc3)C2)C1
InChIKey: RCKQSOSJWIPOPL-IHLOFXLRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 578.68, ALogP 5.94, HBA 3, HBD 1, PSA 55.89, QED 0.34
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCOc3ccc(F)cc3)C2)C1
InChIKey: VNZIZMRVSZYHBQ-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 598.64, ALogP 5.52, HBA 4, HBD 1, PSA 65.12, QED 0.27
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCC3CCCCC3)C2)C1
InChIKey: MBZSCCGQYDMCHV-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556.67, ALogP 5.88, HBA 3, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: BUZVDOFBLMBRHC-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 553.71, ALogP 4.02, HBA 4, HBD 2, PSA 98.98, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCc3ccccc3)c3ccccc32)CC1
InChIKey: QAFWRHMUHQYYGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 474.01, ALogP 4.78, HBA 5, HBD 1, PSA 51.18, QED 0.59
Compound (SMILES): COc1ccc(CCC(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1Cl
InChIKey: RGHKLXUPKREMAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 538.48, ALogP 5.44, HBA 6, HBD 1, PSA 60.41, QED 0.47
Compound (SMILES): CN(C(=O)c1ccc(-c2cncnc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: NNJPSOJDLJHXGN-NSOVKSMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 512.66, ALogP 3.71, HBA 5, HBD 1, PSA 81.67, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1
InChIKey: IPPFWRRJWLCWGK-CCEZHUSRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.31, ALogP 2.46, HBA 5, HBD 2, PSA 105.11, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(O)c2)cc1
InChIKey: OVFNJGSXFVWDJP-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte
Measurement: IC50 = 12420 nM (pChEMBL 4.909999847412109)
Descriptors: MW 293.3, ALogP 2.16, HBA 6, HBD 3, PSA 125.34, QED 0.59
Compound (SMILES): COc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: PSDIXIAIHMIHBY-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte
Measurement: IC50 = 16850 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.33, ALogP 2.46, HBA 6, HBD 2, PSA 114.34, QED 0.84
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCN
InChIKey: UQONPJCGCFSSPL-QHCPKHFHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -60 mV by two electrode voltage clamp method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.65, ALogP 3, HBA 5, HBD 5, PSA 116.48, QED 0.21
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCN
InChIKey: BIIUVXXSWDUEEJ-DEOSSOPVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -60 mV by two electrode voltage clamp method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.68, ALogP 3.4, HBA 5, HBD 5, PSA 116.48, QED 0.19
Compound (SMILES): CCCCC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O
InChIKey: WZNQNUWHNJHSGU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.47, ALogP 5.48, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(O)cc1
InChIKey: PLRCLQGHUZGZQN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.46, ALogP 5.16, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PTHMERWLLKXUPI-SZDCHMHBSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 4.808 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.66, ALogP 5.12, HBA 6, HBD 0, PSA 60.36, QED 0.31
Compound (SMILES): CC1CCC(N[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: ZMJZGADTCFELGA-LPCGZPDWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 556.67, ALogP 5.88, HBA 3, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)/C=C/c3ccccc3)c3ccccc32)CC1
InChIKey: SRVIPQXGTQCEKQ-SDNWHVSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.99, ALogP 4.86, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc(-c2cccnc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: BLKNLBRPWSMWSI-VMPREFPWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.67, ALogP 4.31, HBA 4, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IPDZIIYOQAEWIC-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.33, ALogP 2.76, HBA 5, HBD 1, PSA 94.11, QED 0.88
Compound (SMILES): COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: BSLAOCJVMOGUKX-WUKNDPDISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.36, ALogP 2.77, HBA 6, HBD 1, PSA 103.34, QED 0.85
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCN
InChIKey: BWFRMYKVIRGJOT-VWLOTQADSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -60 mV by two electrode voltage clamp method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.71, ALogP 3.79, HBA 5, HBD 5, PSA 116.48, QED 0.17
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCCN
InChIKey: GEUDZGLBYPOUTN-SANMLTNESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.73, ALogP 4.18, HBA 5, HBD 5, PSA 116.48, QED 0.16
Compound (SMILES): O=C1C=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2)CC1
InChIKey: RSNGIABRBFWZKL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 4.09, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2)CCC1=O
InChIKey: PTCVKBLDOAMFIC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 4.48, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCOCC2)cc1
InChIKey: DQQYWOXEKNTVBL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 495.62, ALogP 5.16, HBA 5, HBD 1, PSA 59, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(C2=C3c4ccc(O)cc4CC3(Cc3ccccc3)CCC2=O)cc1
InChIKey: IAUSPZCQVJGJQM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.58, ALogP 5.39, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCC4)n3c(nc2c1)CCCC3
InChIKey: VNNMSZJFRRBCOO-WANSBIPISA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 7.568 nM (pChEMBL 8.119999885559082)
Descriptors: MW 508.71, ALogP 5.9, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCn3cccc3)C2)C1
InChIKey: QIXQLLMDTFFBPY-SXOMAYOGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.63, ALogP 4.8, HBA 4, HBD 1, PSA 60.82, QED 0.46
Compound (SMILES): CN(CC1CCCCC1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: PJQXCBUXJURXMB-WDYNHAJCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 570.7, ALogP 6.23, HBA 3, HBD 0, PSA 47.1, QED 0.41
Compound (SMILES): CN(C(=O)c1ccc(-c2ccncc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: FTASESMJUQUEOO-VMPREFPWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 511.67, ALogP 4.31, HBA 4, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCS)s1
InChIKey: RQOYDSTYJOSMPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 268.35, ALogP -0.56, HBA 7, HBD 3, PSA 115.04, QED 0.5
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCSSCCC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: LFMCGFGEHHNOOT-KAVGSWPWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 562.73, ALogP -1.71, HBA 14, HBD 2, PSA 214.82, QED 0.26
Compound (SMILES): Oc1nc2ccc(C(F)(F)F)cc2c(O)c1-c1ccccc1
InChIKey: BYUZXMRGVGBBPG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 305.25, ALogP 4.33, HBA 3, HBD 2, PSA 53.35, QED 0.7