lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCN1[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: YZUQQTLIGPCXNY-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.56, ALogP 5.03, HBA 4, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): Cc1c(CN(C)c2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: JHSUWQJDEDXPGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.25, ALogP 3.44, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): Brc1ccc2ccn(CCN3CCN4CCCCC4C3)c2c1
InChIKey: BLSQYWMYZDWZGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.32, ALogP 3.57, HBA 3, HBD 0, PSA 11.41, QED 0.83
Compound (SMILES): CC1(C)[C@H]2C[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIKey: KYJURYUFKJKHRP-GAIDJLACSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.66, ALogP 5.88, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): CCOC(=O)[C@@H](CCSC)NC(=O)[C@@H](CSC(C)=O)Cc1ccccc1C
InChIKey: ZVQXPUMRSJGLSF-QZTJIDSGSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 411.59, ALogP 3.23, HBA 6, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): CCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: NBPCTNCMEVLERJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.4, ALogP 2.59, HBA 4, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C)cc1C2=O
InChIKey: CJSQTPOQHMQYBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 315.35, ALogP 1.73, HBA 4, HBD 1, PSA 80.31, QED 0.74
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2nc(O)oc2c1
InChIKey: HMSRWRARJSOMMA-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 438.48, ALogP 3.33, HBA 7, HBD 4, PSA 137.58, QED 0.37
Compound (SMILES): CN1CCC(N[C@@H](CC(=O)O)C(=O)N2CCCC[C@H]2CCOC2CCN(C(=N)N)CC2)CC1
InChIKey: BUSWDCWFEGMYML-ICSRJNTNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.63, ALogP 0.66, HBA 6, HBD 4, PSA 135.22, QED 0.29
Compound (SMILES): O=C([C@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: FUGSLCTZHTWQQU-LJQANCHMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.56, ALogP 4.27, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc(/N=N/c4ccccc4)cc3)[C@@H]1C2
InChIKey: RFRHNFFCIHBRMR-MOIXHWQTSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473.62, ALogP 7.08, HBA 4, HBD 2, PSA 91.12, QED 0.22
Compound (SMILES): O=C1NCc2ccccc21
InChIKey: PXZQEOJJUGGUIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 133.15, ALogP 0.93, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: OZPCIPJYBDQSKH-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YUHQWGSXKIGZSX-IVZWLZJFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.28, ALogP -0.36, HBA 4, HBD 3, PSA 101.65, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: XZMDRIWIUCSMJY-AMVUTOCUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 565.62, ALogP 4.19, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIKey: WLFSVKZPSBSVBG-LOSJGSFVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.67, ALogP 5.25, HBA 4, HBD 3, PSA 66.4, QED 0.33
Compound (SMILES): Cc1cc(C)c2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
InChIKey: XXDFZPIGFGKHOT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 483.59, ALogP 3.47, HBA 7, HBD 0, PSA 92.83, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+]#N)ccc3n2CCN(CC)CC)cc1
InChIKey: MSXQHUDFYMEGJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.5, ALogP 4.85, HBA 5, HBD 0, PSA 58.44, QED 0.5
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2c(NCc3ccc(F)cc3)[nH]c3nncc-3c2n1
InChIKey: AHPXICLKUGGTTI-HXUWFJFHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from human platelets
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 620.71, ALogP 4.09, HBA 10, HBD 3, PSA 149.46, QED 0.21
Compound (SMILES): CN(C[C@@H](CCN1CCN(c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: XUUJYYZQRHZSHJ-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.09, ALogP 4.96, HBA 4, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2
InChIKey: RNTAUVHAWRJACJ-JMYZJFJOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 445.6, ALogP 6.34, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1[C@H](O)C=C(C(=O)O)C[C@@H]1N
InChIKey: TTYVWILEGNYIQI-XLPZGREQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.22, ALogP -1.41, HBA 4, HBD 4, PSA 112.65, QED 0.45
Compound (SMILES): CC(=O)C1(c2ccccc2)CCC(CC(=O)Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: JPDANJHXQZGDGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.62, ALogP 6.48, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): Oc1c(I)cc(I)cc1I
InChIKey: VAPDZNUFNKUROY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 471.8, ALogP 3.21, HBA 1, HBD 1, PSA 20.23, QED 0.58
Compound (SMILES): O=C1CC[C@H](C(=O)N2CCC(CNc3nc4c(s3)CCCc3ccc(F)cc3-4)CC2)O1
InChIKey: YWNCBVHUZDRPLH-GOSISDBHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.54, ALogP 3.79, HBA 6, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): CO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MMVFSYQYYBURNA-DJLDLDEBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 228.25, ALogP -0.75, HBA 4, HBD 3, PSA 101.65, QED 0.59
Compound (SMILES): CCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QDTOXMHZBDQZIZ-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.6
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)[C@@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAQSKPSRNCKKCL-AVQQMTKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1433.73
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)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VORCMPXWODNVBK-USWYQPAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1460.8
Compound (SMILES): CCC[C@@]1(C)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIKey: PPASYBVDEWONIN-IRLDBZIGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro human leukocyte elastase (HLE) inhibition, and the Kobs[I] is the second-order rate constant for the time dependent inactivation of HLE by the compound.
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 396.44, ALogP 3.65, HBA 4, HBD 2, PSA 95.94, QED 0.7
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3cc4c(cc32)CCCC4)CC1
InChIKey: MMSKDIBKZJETID-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 509.63, ALogP 3.74, HBA 7, HBD 0, PSA 92.83, QED 0.47
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: QCVGQLXYGHTMTR-DHIUTWEWSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 453.63, ALogP 4.74, HBA 4, HBD 3, PSA 66.4, QED 0.39
Compound (SMILES): CCCC(CS)C(=O)N[C@H](CCSC)C(=O)O
InChIKey: KHSZWKNOIMXVPJ-YGPZHTELSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 279.43, ALogP 1.65, HBA 4, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccc(N=[N+]=[N-])c(I)c2)CC1
InChIKey: JIKKFDNOPPSUCH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 561.42, ALogP 5.23, HBA 5, HBD 0, PSA 98.61, QED 0.15
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: BBZYONAQQOEGKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.31, ALogP 2.34, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CN(C[C@@H](CCNCCc1ccccc1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: HPYNERYCUSEAEW-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells; completely inactive
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.04, ALogP 4.97, HBA 3, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): CN(C[C@@H](CCc1ccc(-c2ccccc2)cn1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: ZGERUXCDYPCDEH-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells; completely inactive
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.5, ALogP 7.09, HBA 3, HBD 0, PSA 50.27, QED 0.23
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCC(Cc5ccccc5)CC4)cc3nc2c1
InChIKey: YODPLRICWXOARC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 667.9, ALogP 7.95, HBA 5, HBD 2, PSA 77.57, QED 0.13
Compound (SMILES): CN(C[C@@H](CCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: RDNJBSKDHJDHFA-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells; completely inactive
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.51, ALogP 7.7, HBA 2, HBD 0, PSA 37.38, QED 0.23
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)C)cc1
InChIKey: BRKOBFPNLIWTRE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 257.34, ALogP 1.94, HBA 5, HBD 2, PSA 81.06, QED 0.88
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: GYJZZAJJENTSTP-VYAPPMEMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human progesterone 17-alpha-hydroxylase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.5, ALogP 5.61, HBA 2, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): CCCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: OVHVVWXDKDMZQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.3, ALogP 1.63, HBA 3, HBD 0, PSA 54.45, QED 0.81
Compound (SMILES): O=C(O)CCN1C(=O)c2ccccc2C1=O
InChIKey: DXXHRZUOTPMGEH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.2, ALogP 0.76, HBA 3, HBD 1, PSA 74.68, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccc(F)cc2-3)CC1
InChIKey: VWDHLMLSGMPARG-CTYIDZIISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.66, ALogP 3.96, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): O=C([C@@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: FUGSLCTZHTWQQU-IBGZPJMESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.56, ALogP 4.27, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(C1CCOC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: NQCPEJHYEAKQBY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.56, ALogP 4.12, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3c[nH]c4ccccc34)[C@@H]1C2
InChIKey: KMBQPJFTHZONMP-XFVZBYQBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.54, ALogP 5.15, HBA 2, HBD 3, PSA 82.19, QED 0.42
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cccc4ccsc34)[C@@H]1C2
InChIKey: PRAQOLJQDLFDPN-IGYRFOHYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCOCC1
InChIKey: IAPSNUFKTLQEHJ-WCSIJFPASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 545.58, ALogP 2.73, HBA 6, HBD 2, PSA 114.04, QED 0.42
Compound (SMILES): COCC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: UNOSAKGFJYYEOC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.52, ALogP 3.73, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): O=C(O)CCN1Cc2ccccc2C1=O
InChIKey: QMNYVASLMSOSFP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 205.21, ALogP 1.12, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIKey: YCYDXOVJXVALHY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 323.99, ALogP 5.38, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(O)c(C(C)C)c2c1
InChIKey: OLCFWQNMCDUEMF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-H)
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 260.29, ALogP 3.38, HBA 3, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): CC(C)(O)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)s1
InChIKey: BYSKIWHDPMLGRE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 476.55, ALogP 4.91, HBA 6, HBD 1, PSA 78.52, QED 0.35
Compound (SMILES): CC(C)(O)c1ccc(C(CC2=CCC(=O)N=C2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIKey: FHOUGFYGTBEGKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 55900 nM (pChEMBL 4.25)
Descriptors: MW 456.49, ALogP 4.9, HBA 5, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CCC(=O)NCCc1c(OCCO)ccc2ccc(OC)cc12
InChIKey: XBURODYXGIRXES-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 317.39, ALogP 2.29, HBA 4, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCC(=O)NCCc1c(OCCI)ccc2ccc(OC)cc12
InChIKey: YIHYAZLHBNIPOJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.28, ALogP 3.73, HBA 3, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): CCCOc1ccc2ccc(OC)cc2c1CCNC(=O)CC
InChIKey: KKTBZZNHOOYXHB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.41, ALogP 3.71, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)c2c1C
InChIKey: HLFGYAZPYDYTFN-WKILWMFISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against membranes from HEK293 cells stably expressing the human A2a receptor (hA2a)
Measurement: IC50 = 1618 nM (pChEMBL 5.789999961853027)
Descriptors: MW 336.44, ALogP 3.96, HBA 4, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): CC1(C)CCC(C)(C)c2cc([C@H](O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AYAJZQYENGWICE-HSZRJFAPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 4095 nM (pChEMBL 5.389999866485596)
Descriptors: MW 388.51, ALogP 5.97, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CCC(=O)NCCc1c(OCCN(C)C)ccc2ccc(OC)cc12
InChIKey: WXAMYWVNNJTFDS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.46, ALogP 2.86, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CCOc1ccc2ccc(OC)cc2c1CCNC(=O)CC
InChIKey: HQZXGHPRTWUNPJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 301.39, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](C)c3ccccc3)c-2c1C
InChIKey: UEHRRIBODAEUFE-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against membranes from HEK293 cells stably expressing the human A2a receptor (hA2a)
Measurement: IC50 = 3876 nM (pChEMBL 5.409999847412109)
Descriptors: MW 342.45, ALogP 5.37, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: OYVFJKVYVDYPFV-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.62, ALogP 6.81, HBA 3, HBD 0, PSA 7.12, QED 0.32
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4cnccc34)nc21
InChIKey: LUYCFGBPBPYQHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y181C reverse transcriptase
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): NC(=O)c1cccc(N)c1
InChIKey: GSCPDZHWVNUUFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against PARP L713F protein
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 136.15, ALogP 0.37, HBA 2, HBD 2, PSA 69.11, QED 0.55
Compound (SMILES): COc1ccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)cc1
InChIKey: RPXXQANJWOBBBM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.43, ALogP 3.2, HBA 6, HBD 3, PSA 115.05, QED 0.66
Compound (SMILES): O=C(O)CC1(CC(=O)O)CCCC1
InChIKey: FWPVKDFOUXHOKQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 186.21, ALogP 1.5, HBA 2, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): N/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1ccccc1[N+](=O)[O-]
InChIKey: METBKYNDHDGJGY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.39, ALogP 3.29, HBA 3, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: MNQDKWZEUULFPX-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): COc1ccccc1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: DVOMFFXZBJHQPZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.43, ALogP 3.2, HBA 6, HBD 3, PSA 115.05, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: WLGDNOCWZZOAOT-IIZANFQQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Effective dose was measured on NK3 receptors of guinea pig ileum for maximal contraction in the presence of 10e-7 M substance P methyl ester.
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 710.9, ALogP 0.99, HBA 8, HBD 6, PSA 197.82, QED 0.11
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cnccc3Cl)c2n1
InChIKey: KODFPWIFWLGJSM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 275.7, ALogP 1.88, HBA 5, HBD 3, PSA 100.71, QED 0.66
Compound (SMILES): Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1
InChIKey: DOHVAKFYAHLCJP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): CCOc1cccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ZKXALSMHQSOPKM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.45, ALogP 3.59, HBA 6, HBD 3, PSA 115.05, QED 0.64
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: VZBILKJHDPEENF-UHFFFAOYSA-M
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 365.55, ALogP 5.7, HBA 3, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): COc1cccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DXAXMTYXAGATCT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 366.43, ALogP 3.2, HBA 6, HBD 3, PSA 115.05, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: CTTLAZLIKHEYJW-ZIUUJSQJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Effective dose was measured on NK3 receptors of guinea pig ileum for maximal contraction in the presence of 10e-7 M substance P methyl ester
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 723.9, ALogP 0.09, HBA 8, HBD 7, PSA 217.69, QED 0.1
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H]3CCCCNC3=O)c2c1C
InChIKey: AWPURNFXMIKEIM-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against membranes from HEK293 cells stably expressing the human A2a receptor (hA2a)
Measurement: IC50 = 2108 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.44, ALogP 3.32, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)cc1OC
InChIKey: DQGNIOCCYYXQHA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.45, ALogP 3.21, HBA 7, HBD 3, PSA 124.28, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc2c(C(=O)OCC)cnn2c1N
InChIKey: NXFDIPGZEWOPDX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.27, ALogP 0.66, HBA 8, HBD 1, PSA 108.81, QED 0.82
Compound (SMILES): Nc1nc(O)c2[nH]cc([C@H](CC(=O)O)c3cccc(Cl)c3)c2n1
InChIKey: YDWZQOZLILLLMU-SECBINFHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 332.75, ALogP 2.51, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: GJCOFIVXYUMIQK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.87, ALogP 4.36, HBA 5, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): Oc1[nH]cnc2c(Cc3ccccc3)cnc1-2
InChIKey: QNBBIHMYZYWMII-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 225.25, ALogP 2.21, HBA 3, HBD 2, PSA 61.8, QED 0.7
Compound (SMILES): CCc1ccccc1NC(=N)Nc1ccccc1CC
InChIKey: AJNXCTFYCKDBPU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 267.38, ALogP 4.27, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H]3Cc4ccccc4[C@H]3O)c2c1C
InChIKey: AQAMSAQCNMJLLH-UYAOXDASSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against membranes from HEK293 cells stably expressing the human A2a receptor (hA2a)
Measurement: IC50 = 3218 nM (pChEMBL 5.489999771118164)
Descriptors: MW 370.46, ALogP 4.31, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): CCc1ccc(NC(=N)Nc2ccc(CC)cc2)cc1
InChIKey: DXGARAMIKHFTJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 267.38, ALogP 4.27, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): COc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: UVCYZCWBCCZIRY-LEOXJPRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.58, ALogP 3.23, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: TWWMJINRMNPUGZ-ZPKNHPDFSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition constant for inhibition of alpha-chymotrypsin by the ambient light
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.45, ALogP 4.19, HBA 6, HBD 1, PSA 97.19, QED 0.34
Compound (SMILES): Cc1cc(N)ccc1NC(=N)Nc1ccc(N)cc1C
InChIKey: HEQWVPLGKMEJCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.35, ALogP 2.93, HBA 3, HBD 5, PSA 99.95, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3C(=O)CC4(CCCC4)CC3=O)co2)CC1
InChIKey: TXCOHHYQPMKABG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.61, ALogP 3.99, HBA 7, HBD 0, PSA 79.12, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCC3=O)cs2)CC1
InChIKey: HYROFOKEXWNSCZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 428.6, ALogP 3.77, HBA 6, HBD 0, PSA 48.91, QED 0.67
Compound (SMILES): N=C(NC1CCCCC1)NC1CCCCC1
InChIKey: MPUAUPQFSLHOHQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 223.36, ALogP 2.77, HBA 1, HBD 3, PSA 47.91, QED 0.5
Compound (SMILES): COc1ccccc1NC(=N)Nc1ccccc1OC
InChIKey: SUWFNJNGGZUBSG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 271.32, ALogP 3.16, HBA 3, HBD 3, PSA 66.37, QED 0.59
Compound (SMILES): CC(C)(CC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O
InChIKey: XOHOVAVSSGRIQA-HZQWNKCZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 495.64, ALogP 6.12, HBA 4, HBD 2, PSA 96.61, QED 0.35
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1cc2oc3ccccc3c2cc1O
InChIKey: YMDHGJBWPUGMTQ-VUPARXMVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 483.59, ALogP 5.19, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): OCc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: NHBSUQDVNVOGGK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki = 3719 nM (pChEMBL 5.429999828338623)
Descriptors: MW 365.43, ALogP 3.28, HBA 6, HBD 1, PSA 61.97, QED 0.72
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cn1
InChIKey: BUDOEDOHAZRHPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.52, ALogP 4.85, HBA 5, HBD 1, PSA 78.52, QED 0.36
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIKey: BVXOJUBMZXXUTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 456.49, ALogP 4.46, HBA 5, HBD 1, PSA 78.52, QED 0.38
Compound (SMILES): Cc1ccccc1/N=C(\N)NC1CCCCC1
InChIKey: IPPGIHDJCAGMHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 231.34, ALogP 2.86, HBA 1, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3ccc(Br)cc3)cn2c1
InChIKey: OUTIKDPVXLJCLK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.16, ALogP 4.07, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NIOCOJFPGCXNKL-ZKZXETMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Compound was tested for its inhibitory activity against human beta-Secretase (BACE)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 893.01, ALogP -1.74, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)no2)CC1
InChIKey: DXYQOKKQRDKQCQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): CC1=C(C)C(=O)C(Cc2cccnc2)=C(C)C1=O
InChIKey: IPGAFOVEIIWXFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 241.29, ALogP 2.43, HBA 3, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: YUILXENPZRRLIE-NQGUIJHUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.53, ALogP -0.27, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(Br)ccc3n2)cc1
InChIKey: VAHGJFIWCIDKJM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 316.2, ALogP 3.83, HBA 3, HBD 0, PSA 20.54, QED 0.72
Compound (SMILES): NC1=Nc2cccc3cccc(c23)N1
InChIKey: UNDUSVBXIVZGOQ-UHFFFAOYSA-N
Target: Na(+)/H(+) antiporter NhaA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P13738
Assay: Antiporter activity in Escherichia coli K12 wild type EcNhaA assessed as effect on sodium chloride-induced pH changes by acridine orange fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 183.21, ALogP 2.21, HBA 3, HBD 2, PSA 50.41, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: WWRRFQHCNOJJJP-CUTTXCQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by cell based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 696.89, ALogP 3.01, HBA 8, HBD 6, PSA 187.85, QED 0.15
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCC(C)(C)C(=O)O)oc1ccccc12
InChIKey: BRDIMTQGTOLKQZ-OWSPQCILSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 525.67, ALogP 6.12, HBA 5, HBD 2, PSA 105.84, QED 0.31