lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(N(C)C(=O)N2CCC(N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: GMHSPIYMTPCTQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 488.55, ALogP 4.27, HBA 3, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): CC[C@@H]1[Se]C(N)=N[C@H]1C
InChIKey: KGDKLNPRYLLBRV-WHFBIAKZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against inducible nitric acid synthase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 191.14
Compound (SMILES): CC[C@@H]1N=C(N)[Se][C@H]1C
InChIKey: TWHXDFKGBONPPR-WHFBIAKZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against inducible nitric acid synthase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 191.14
Compound (SMILES): CC[C@H]1N=C(N)[Se][C@H]1C
InChIKey: TWHXDFKGBONPPR-CRCLSJGQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against inducible nitric acid synthase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 191.14
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(CC)nc(NCc2nonc2C)c1=O
InChIKey: QFAGZHXWKDBXGQ-AIBWNMTMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.7, ALogP 1.65, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): COc1ccncc1Oc1ccc(N2C(=O)CCC23C(=O)NC(=O)NC3=O)cc1
InChIKey: ABVSHXSHGCSUFR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.36, ALogP 1.11, HBA 7, HBD 2, PSA 126.93, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N(C)C4CCN(C5CCC(C)(C)CC5)C4)C3)cc2)nn1
InChIKey: DHPBRSFFIAFGAK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 548.73, ALogP 4.39, HBA 6, HBD 0, PSA 82.11, QED 0.53
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Br)cc2)C(=O)N1
InChIKey: QBHJWCOJUICREF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.14, ALogP 0.68, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccc(Cl)cc3N2)CC1
InChIKey: RYQDKHQXURLTKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant value against the 5-hydroxytryptamine 1A receptor
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 420.92, ALogP 2.68, HBA 6, HBD 1, PSA 74.24, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CC2Nc3ccccc3S(=O)(=O)N2)CC1
InChIKey: KDPLIWIQUJKTDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant value against the 5-hydroxytryptamine 1A receptor
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 388.49, ALogP 1.55, HBA 6, HBD 2, PSA 73.91, QED 0.83
Compound (SMILES): CC[C@@H]1N=C(N)[Se][C@@H]1C
InChIKey: TWHXDFKGBONPPR-UHNVWZDZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against inducible nitric acid synthase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 191.14
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: TVKGACNFKXXAEF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 365.35, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(I)s3)cc2)CC2CCC1N2C
InChIKey: ADBVHMDNZYEBHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 467.37, ALogP 4.76, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)N(C)C2CCNC2)C1
InChIKey: SDBVPJBCYGPPHN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 474.53, ALogP 3.93, HBA 3, HBD 1, PSA 55.89, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccc3)cccc21
InChIKey: WWCIYLXNRVTMRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 406.51, ALogP 4.05, HBA 5, HBD 1, PSA 60.33, QED 0.45
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(N)s3)cc2)CC2CCC1N2C
InChIKey: RHXJIBSDVXHTMJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.49, ALogP 3.74, HBA 5, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)C)nc(NCc2nonc2C)c1=O
InChIKey: QAFBFHNIUINEJN-AJZOCDQUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 590.73, ALogP 2.21, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: SFDIMTVHWVLTIP-AIBWNMTMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 604.75, ALogP 2.38, HBA 12, HBD 4, PSA 184.58, QED 0.14
Compound (SMILES): CN(C(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)n1)C1CCN(C(=O)N(C)C2CCN(C3CCC(C)(C)CC3)C2)C1
InChIKey: QWGSMTMVLWLWGB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 574.69, ALogP 5.34, HBA 4, HBD 1, PSA 75.78, QED 0.52
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2C
InChIKey: RYIOXZWYRPKVLU-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.55, ALogP 5.85, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): CCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: NQKPXUGRVIESOZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus-RNA-dependent RNA polymerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.46, ALogP 3.07, HBA 6, HBD 2, PSA 100.76, QED 0.7
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(-c3ccccc3)cc2)C(=O)N1
InChIKey: QFZKHPPJLAADLC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 349.35, ALogP 1.59, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cc([N+](=O)[O-])c([N+](=O)[O-])s3)cc2)CC2CCC1N2C
InChIKey: QJUBSTXVPSUGAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter of rat cerebral cortex
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.47, ALogP 3.97, HBA 8, HBD 0, PSA 115.82, QED 0.4
Compound (SMILES): C=CCn1c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2cc(C(C)C)ccc21
InChIKey: AEXAVZDAYSGECH-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.59, ALogP 6.49, HBA 3, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
InChIKey: PZVGOWIIHCUHAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Ki value against human carbonic anhydrase VII
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 275.74, ALogP 1.51, HBA 5, HBD 1, PSA 85.94, QED 0.9
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(CC)CC)nc(NCc2nonc2C)c1=O
InChIKey: MTGSTDMYYFQKEE-OWJIYDKWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 632.81, ALogP 3.16, HBA 12, HBD 4, PSA 184.58, QED 0.11
Compound (SMILES): CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: CKRCPAGGKUFVIT-ZQRQZVKFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 590.73, ALogP 1.99, HBA 12, HBD 4, PSA 184.58, QED 0.15
Compound (SMILES): CN(C(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)s1)C1CCN(C(=O)N(C)C2CCN(C3CCC(C)(C)CC3)C2)C1
InChIKey: SKWFXNIWDGEMBS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 591.74, ALogP 6.07, HBA 5, HBD 0, PSA 59.99, QED 0.42
Compound (SMILES): O=C(O)c1nc(=O)[nH]c(=O)[nH]1
InChIKey: RYYCJUAHISIHTL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 157.08, ALogP -1.84, HBA 4, HBD 3, PSA 115.91, QED 0.44
Compound (SMILES): CC[C@H]1N=C(N)[Se][C@@H]1C
InChIKey: TWHXDFKGBONPPR-RFZPGFLSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against inducible nitric acid synthase
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 191.14
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIKey: AXEVJOXFWBOXDW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.37, ALogP 1.5, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: FKICHBNUXJBKPB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 399.79, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LKYLLHOSMFJONU-IRLDBZIGSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration for human growth factor receptor bound protein 2
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 746.67, ALogP 0.85, HBA 12, HBD 8, PSA 319.31, QED 0.04
Compound (SMILES): CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: KHVUJWBFJSFHTC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3F)[C@@H]1C2
InChIKey: RSFYCYALEFGUNU-VNQPRFMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2cc(OCc3ccccc3)c(Br)cc21
InChIKey: BNEIDDXVFTVOOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 346.27, ALogP 4.28, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cc2c(cc1Br)CCNCC2
InChIKey: GDBBQVJRKVPDDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 256.14, ALogP 2.15, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CC(C)ON([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): NC(Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)C(c1ccccc1F)CO2)c1ccccc1
InChIKey: SZPPHNMVCBJCRW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.47, ALogP 3.64, HBA 6, HBD 1, PSA 79.25, QED 0.49
Compound (SMILES): O=C(CN1CCCCC1)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: AVEGOPZAXQMNHH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 345.43, ALogP 2.21, HBA 6, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)CC)C2
InChIKey: SWIBDWBSJSJQHL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 346.54, ALogP 5.54, HBA 3, HBD 1, PSA 52.89, QED 0.74
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3C)[C@@H]1C2
InChIKey: QQHIAIWSMBOEAM-IXDOHACOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 274.36, ALogP 3.11, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3O)[C@@H]1C2
InChIKey: DPSFHIZAYAXNOM-VNQPRFMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 276.33, ALogP 2.5, HBA 4, HBD 3, PSA 69.92, QED 0.73
Compound (SMILES): CCC1CNCCc2cc(OC)c(Br)cc21
InChIKey: QSLHEIFNJPYBLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 284.2, ALogP 3.1, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cccc(-c2c3n(c(=O)n(C[C@H](N)c4ccccc4)c2=O)C(c2ccccc2)CC3)c1F
InChIKey: XBVPJDQBUFALDA-HMTLIYDFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 471.53, ALogP 4.06, HBA 6, HBD 1, PSA 79.25, QED 0.46
Compound (SMILES): CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C1
InChIKey: GINRSMLGSRKRLT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.4, ALogP 6.18, HBA 3, HBD 1, PSA 52.89, QED 0.63
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C
InChIKey: BBZPJHFECDCNGT-BMFZPTHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 258.36, ALogP 4.21, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)c(C)c1)OC2(C)C
InChIKey: QBOFQDFMEXQIRC-INMHGKMJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 272.39, ALogP 4.52, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): C=CCOc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: FTJSDHRLVNMSLN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-RUZDIDTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 in MMPi assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(C(C)C)ccc2n1Cc1ccc(Cl)cc1
InChIKey: KCEWCTOACZXWAU-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 486.12, ALogP 8.1, HBA 4, HBD 0, PSA 31.23, QED 0.25
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(O)c3)[C@@H]1C2
InChIKey: HQDMLAXQJXSXAF-UHOFOFEASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 276.33, ALogP 2.5, HBA 4, HBD 3, PSA 69.92, QED 0.57
Compound (SMILES): COc1cc2c(cc1Br)C(C(C)C)CNCC2
InChIKey: IHRBUEKNYVJQIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.22, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
InChIKey: KQBNGYXGCIUPHR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 331.44, ALogP 2.78, HBA 4, HBD 3, PSA 71.09, QED 0.51
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)CC)C2
InChIKey: IQFDXGAFSHQPFF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.56, ALogP 4.76, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): CC1=CC[C@]2(O)C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C
InChIKey: YNKRUTGAPWVBSE-VYDXJSESSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 274.36, ALogP 3.33, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CC1=CC[C@]2(O)C[C@H]1[C@H](c1ccc(O)cc1Cl)OC2(C)C
InChIKey: SHRHJCVYKRLOJT-KMFMINBZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 308.81, ALogP 3.98, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(C)Cc1ccccc1)C2
InChIKey: IAEIWFWSTSEVDS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 395.57, ALogP 4.98, HBA 4, HBD 1, PSA 56.13, QED 0.72
Compound (SMILES): COc1cc2c(cc1Br)C(C)CNCC2
InChIKey: HQQAIJWQKAFMGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 270.17, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cn1c(CN2CCC(CNC(=O)Nc3ccccc3F)(c3ccc(-c4cccnc4)cc3)CC2)nc2ccccc21
InChIKey: WOJQTUNMSZROGP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 548.67, ALogP 6.13, HBA 5, HBD 2, PSA 75.08, QED 0.26
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(Cc1ccc(Cl)cc1Cl)C(C)C)C2
InChIKey: LBUDISJZPKCKEP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.52, ALogP 7.07, HBA 4, HBD 1, PSA 56.13, QED 0.43
Compound (SMILES): CC(C)ON([C@H](CCN)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ODABXNMRQKCARG-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.49, ALogP 1.91, HBA 6, HBD 3, PSA 121.96, QED 0.43
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2CCCc1ccccc1
InChIKey: BSDGVWPNRBNWIE-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 465.7, ALogP 7.94, HBA 3, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2
InChIKey: XXIFNRNIQJKFLP-OWCLPIDISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 260.33, ALogP 2.8, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(C)c3)[C@@H]1C2
InChIKey: KMPUNUJGLAPLBV-HYVNUMGLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 274.36, ALogP 3.11, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC1=CC[C@]2(O)C[C@H]1[C@H](c1ccc(O)cc1F)OC2(C)C
InChIKey: YVRAFMXBMRYBMA-KMFMINBZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 292.35, ALogP 3.47, HBA 3, HBD 2, PSA 49.69, QED 0.78
Compound (SMILES): CC1=CC[C@]2(O)C[C@H]1[C@H](c1ccc(O)c(F)c1)OC2(C)C
InChIKey: NFLVQZQOYJFDSY-PVUWLOKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 292.35, ALogP 3.47, HBA 3, HBD 2, PSA 49.69, QED 0.78
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(C)C1CCCc3ccccc31)C2
InChIKey: FRZRQGVRAANXRI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.64, ALogP 5.86, HBA 4, HBD 1, PSA 56.13, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCNCC2C
InChIKey: AMIACDDVTGCQRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PHGLPDURIUEELR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.42, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1[nH]ncc1-2
InChIKey: MGCAXDANYPKQKY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.38, ALogP 0.11, HBA 6, HBD 3, PSA 149.75, QED 0.61
Compound (SMILES): O=C(NCC1(c2ccc(-c3cccnc3)cc2)CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1F
InChIKey: PCPGHDBEMKBCPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 544.65, ALogP 5.43, HBA 4, HBD 2, PSA 91.4, QED 0.32
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3cc(C)c(O)c(C)c3)[C@@H]1C2
InChIKey: OGIWSTQQDCHRSG-BPQIPLTHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 288.39, ALogP 3.42, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CCC(CC)C(=O)Nc1sc(C(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C)c(C)c1C#N
InChIKey: SKAHOANFYMJREK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.46, ALogP 6.66, HBA 4, HBD 1, PSA 73.2, QED 0.46
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1C2=O
InChIKey: UVUYDEPVVFJIAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 273.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(F)c3)[C@@H]1C2
InChIKey: DIPQTUAUGROOHV-UHOFOFEASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COc1cc2c(cc1I)C(C)CNCC2
InChIKey: IIXFGYNBVWNWNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 317.17, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)C(C)CNCC2
InChIKey: VZPBGKYNLKOIBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 259.27, ALogP 2.96, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CC(C)c1ccc2c(c1)-c1nc(N)nc(-c3ccc(Br)o3)c1C2
InChIKey: JVGSJLSEXDJERU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 370.25, ALogP 4.78, HBA 4, HBD 1, PSA 64.94, QED 0.55
Compound (SMILES): CCC(CC)C(=O)Nc1sc(-c2nnc(CC(C)C)o2)c(C)c1C#N
InChIKey: ZBWBXKXMSNBFQX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 360.48, ALogP 4.55, HBA 6, HBD 1, PSA 91.81, QED 0.78
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1C2
InChIKey: UWHWGZQVQROQEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from A2A adenosine receptor (unknown origin) expressed in HEK cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 259.31, ALogP 3.3, HBA 3, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(Cl)c3)[C@@H]1C2
InChIKey: URXYDHZXOGBMNU-UHOFOFEASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 294.78, ALogP 3.45, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCNC(=O)CS)cc1
InChIKey: DZDWFEQPDJSYRZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.41, ALogP 0.92, HBA 4, HBD 3, PSA 61.44, QED 0.52
Compound (SMILES): O=C(CS)NCCCCCCNC(=O)Nc1ccccc1
InChIKey: ZOONFWOWCXQYQQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 309.44, ALogP 2.41, HBA 3, HBD 4, PSA 70.23, QED 0.42
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3Cl)[C@@H]1C2
InChIKey: KRAYIMNKVKRAKX-VNQPRFMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 294.78, ALogP 3.45, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2cc(O)c(Br)cc21
InChIKey: UWFSZQMKPCCKFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 256.14, ALogP 2.4, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCOc1cc2c(cc1Br)C(C)CNCC2
InChIKey: LQGCCOADXMPGTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 284.2, ALogP 3.1, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)Oc1cc2c(cc1Br)C(C)CNCC2
InChIKey: OKANWZMGTYYNOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.22, ALogP 3.49, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-LJQANCHMSA-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 = 7307796.1 nM (pChEMBL 2.140000104904175)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCNC(=O)CS)cc1
InChIKey: NGLUZLJLVYSKLA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.49, ALogP 2.09, HBA 4, HBD 3, PSA 61.44, QED 0.45
Compound (SMILES): CN[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: QAFHHWFRTULWIL-OQZBCNBHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 3509.87
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(C)Cc1ccc(Cl)cc1Cl)C2
InChIKey: CCPYJKBUUNBZNC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 464.46, ALogP 6.29, HBA 4, HBD 1, PSA 56.13, QED 0.52
Compound (SMILES): NC(Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)C(c1ccccc1)CO2)c1ccccc1
InChIKey: UJAOMETUOCOAHK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.48, ALogP 3.5, HBA 6, HBD 1, PSA 79.25, QED 0.51
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(Br)c3)[C@@H]1C2
InChIKey: FQHSRAHYODRRKI-UHOFOFEASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.23, ALogP 3.56, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC1CNCCc2c(Cl)cc(Cl)cc21
InChIKey: LVDZEHWRCDOGFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O=C(O/N=C/c1ccccc1)c1ccccc1
InChIKey: OILVJUHCCAKJGC-RVDMUPIBSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: In vitro inhibitory activity against human lipoprotein-associated phospholipase A2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 225.25, ALogP 2.88, HBA 3, HBD 0, PSA 38.66, QED 0.46
Compound (SMILES): COc1cccc(-c2c3n(c(=O)n(CC(N)c4ccccc4)c2=O)C(c2ccccc2F)CS3)c1F
InChIKey: DDZZTYJJVYSXAZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.56, ALogP 4.36, HBA 7, HBD 1, PSA 79.25, QED 0.39
Compound (SMILES): CC(C)NC[C@@H](O)COc1ccc(-c2ccccc2)c2ccccc12
InChIKey: ODTZWJPHEWEGMY-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 335.45, ALogP 4.24, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CC1CNCCc2cc(Cl)c(Cl)cc21
InChIKey: KTCVEIAEKPSBCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O=C(O/N=C/c1ccc(F)c(F)c1)c1ccccc1
InChIKey: HOHACQRGFZUDCD-RQZCQDPDSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: In vitro inhibitory activity against human lipoprotein-associated phospholipase A2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.23, ALogP 3.16, HBA 3, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): CC1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(F)c(Cl)cc21
InChIKey: AELPHXGUKIVCSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1c(C#N)ccc2ccccc12
InChIKey: KBOKULAHCNTYLU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.52, ALogP 4.54, HBA 4, HBD 3, PSA 81.07, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC(C)C)c2ccccc12
InChIKey: DFMZIXLLYVRHHY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.4, ALogP 2.54, HBA 4, HBD 3, PSA 70.59, QED 0.73
Compound (SMILES): CCc1cc(-c2n[nH]c(C(=O)O)c2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIKey: LCTWZJKHOGKNMX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: In vitro dissociation constant for heat shock 90 kDa protein alpha
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.35, ALogP 3.14, HBA 6, HBD 4, PSA 124.9, QED 0.56
Compound (SMILES): CCc1cc(-c2n[nH]cc2-c2c[nH]cn2)c(O)cc1O
InChIKey: ATORUNMAUREKMH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: In vitro dissociation constant for heat shock 90 kDa protein alpha
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.29, ALogP 2.44, HBA 4, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1
InChIKey: DTCRATFVXVJSBT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.32, ALogP 1.81, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): COc1cc2c(cc1Br)[C@@H](C)CNCC2
InChIKey: HQQAIJWQKAFMGF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 270.17, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc2c(cc1Br)[C@H](C)CNCC2
InChIKey: HQQAIJWQKAFMGF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 270.17, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): NC(Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)C(c1ccccc1F)CS2)c1ccccc1
InChIKey: ROPGIFWSWMTPPO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 493.99, ALogP 4.86, HBA 6, HBD 1, PSA 70.02, QED 0.4
Compound (SMILES): COc1cccc(-c2c3n(c(=O)n(CC(N)c4ccccc4)c2=O)C(c2ccccc2)CO3)c1
InChIKey: AFMDTFNICURUOZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 455.51, ALogP 3.37, HBA 7, HBD 1, PSA 88.48, QED 0.48
Compound (SMILES): COc1cc([C@@H]2OC[C@]3(CO)CC=C(C)[C@H]2C3)ccc1O
InChIKey: ZRCWCCFJYHCAAK-XOKHGSTOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.36, ALogP 2.81, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): CC1CNCCc2ccc(Cl)c(F)c21
InChIKey: LSYBMYCVSJZAMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1ccc2c(c1)CCNCC2
InChIKey: ZJIUEDYXZUIMNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 181.67, ALogP 2.03, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C(O/N=C/c1ccc(F)cc1)c1ccccc1
InChIKey: DIEBAKUPBFEXAP-MHWRWJLKSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: In vitro inhibitory activity against human lipoprotein-associated phospholipase A2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 243.24, ALogP 3.02, HBA 3, HBD 0, PSA 38.66, QED 0.47