lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ITNSNSYBFZWVPE-OXJNMPFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.51, ALogP 2.21, HBA 6, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(O)CC(C)C
InChIKey: IGATXWPIMVWZBU-KCCLQJLHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.69, ALogP 5.6, HBA 5, HBD 4, PSA 116.09, QED 0.19
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2ccn(-c3ccccc3)c2)C1
InChIKey: LYPHIBLOFUSFAM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 314.43, ALogP 4.77, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): c1ccc(-n2ccc(CN3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: GPHWCCPBYXWRBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO)cc1
InChIKey: UHNNTTJWQVSHSC-GZMMTYOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.35, ALogP -0.71, HBA 6, HBD 3, PSA 121.96, QED 0.5
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)C(C)CC2(C)C
InChIKey: UWSDSQVGPVPJRF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: In vitro binding affinity for Retinoid X receptor RXR gamma
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 327.42, ALogP 4.94, HBA 3, HBD 1, PSA 63.33, QED 0.85
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)CCC2(C)C
InChIKey: SOHWQOITYAGDRG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: In vitro binding affinity for Retinoid X receptor RXR gamma
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 313.4, ALogP 4.7, HBA 3, HBD 1, PSA 63.33, QED 0.87
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(CO)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IEBPGZDVZLOWFP-FEMONOMJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards NK2 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 712.6, ALogP 8.14, HBA 6, HBD 1, PSA 57.53, QED 0.13
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(C2=NCCS2)[nH]c2ccc(Cl)cc12
InChIKey: STOLNPJKXCPOCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against K103N mutant of HIV-1 reverse transcriptase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.89, ALogP 4.15, HBA 4, HBD 1, PSA 62.29, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-BQLCFHTJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration required for intracellular cAMP accumulation against Melanocortin 3 receptor
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1570.8
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1)C(C)C
InChIKey: SHPKRKFYFPWCTG-DZUOILHNSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 582.76, ALogP 5.85, HBA 5, HBD 4, PSA 124.96, QED 0.11
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIKey: SVELIFIDZRDCNX-WVPWFCJLSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.83, ALogP 7.18, HBA 6, HBD 3, PSA 113.96, QED 0.09
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha secretion in LPS-stimulated human whole blood assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: RILFWDKQYPJIOQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.53, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C3=CC(=O)CC(C)(C)C3)C2)cc1
InChIKey: YIBBIHFIGIUYMS-XLTVJXRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 560.7, ALogP 4.35, HBA 7, HBD 2, PSA 118.18, QED 0.28
Compound (SMILES): NCCCC1(CCCN)CCc2cccc(O)c2C1
InChIKey: YMYPUTRJEDYPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against human 5-hydroxytryptamine 1B receptor cloned receptors in CHO cells using [3H]5-CT as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 262.4, ALogP 2.35, HBA 3, HBD 3, PSA 72.27, QED 0.74
Compound (SMILES): C=CCOc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: MJJPSHCMTYJCDM-PXAZEXFGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 318.37, ALogP 1.64, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NGILBKZKRQUURV-SWLSCSKDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.48, ALogP 0.01, HBA 7, HBD 2, PSA 136.56, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QXMQRADDQYZCBO-SMDDNHRTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 426.45, ALogP -0.38, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(CN(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: USDXNKHVSWSQKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.66, ALogP 4.48, HBA 6, HBD 2, PSA 82.08, QED 0.34
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccccc2)C1=O
InChIKey: GDUSADXUOJTTQS-YGRLFVJLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 262.31, ALogP 1.07, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: TWPPWHMOPIWZMY-XJKSGUPXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (stromelysin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.51, ALogP 0.4, HBA 7, HBD 2, PSA 136.56, QED 0.25
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3183 nM (pChEMBL 5.5)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Sc4ccccc43)cnc2n1
InChIKey: VMOVOUMHZIMENS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Mycobacterium avium
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.44, ALogP 3.39, HBA 8, HBD 2, PSA 106.84, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FZQLEXXZAVVCCA-XCVCLJGOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4CCc4ccccc43)cnc2n1
InChIKey: QQZVNNFURYIWAD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Rat liver
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 369.43, ALogP 3.02, HBA 7, HBD 2, PSA 106.84, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(Cn3c4ccccc4c4ccccc43)cnc2n1
InChIKey: IEDDLXNDDDZXMU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Rat liver
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 341.38, ALogP 2.74, HBA 7, HBD 2, PSA 108.53, QED 0.51
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Oc4ccccc43)cnc2n1
InChIKey: KPLPHRUKUJCKFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Mycobacterium avium
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.38, ALogP 3.03, HBA 8, HBD 2, PSA 116.07, QED 0.56
Compound (SMILES): CNCCCCCCN(C)Cc1cccc(C(=O)N(C)CCCCCCN(C)c2nc(N)c3cc(OC)c(OC)cc3n2)c1
InChIKey: VDSSOFQYDAIUHS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 607.84, ALogP 5.21, HBA 9, HBD 2, PSA 109.08, QED 0.17
Compound (SMILES): O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: XGQXZQMZRZTGMF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity was measured against urokinase.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 418.43, ALogP 1.65, HBA 7, HBD 1, PSA 119.08, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Cc4ccccc43)cnc2n1
InChIKey: VMBSXLVZCRYQJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Mycobacterium avium
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.4, ALogP 2.83, HBA 7, HBD 2, PSA 106.84, QED 0.57
Compound (SMILES): Nc1nc(N)c2nc(CN(c3ccccc3)c3ccccc3)cnc2n1
InChIKey: WVNIWFAZVBLXHS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Mycobacterium avium
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 343.39, ALogP 2.92, HBA 7, HBD 2, PSA 106.84, QED 0.59
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3)nc(N)c2cc1OC
InChIKey: LLUFTDXWFHPSPE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta.
Measurement: Kd = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 451.57, ALogP 4, HBA 7, HBD 1, PSA 93.81, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CS)C(=O)O)cc1
InChIKey: QARXSZIBKYGHLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 335.43, ALogP 0.41, HBA 5, HBD 5, PSA 121.85, QED 0.3
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(Br)c1
InChIKey: XYZWEMNNBFBAKA-VHUAAIQRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 606.23, ALogP 3.17, HBA 8, HBD 6, PSA 186.7, QED 0.11
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: BKTXYTRQOBRSNS-YZGWKJHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.59, ALogP 1.78, HBA 6, HBD 5, PSA 149.52, QED 0.27
Compound (SMILES): CC(O)C(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: HHMSOLCNQSSGIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.39, ALogP -0.13, HBA 5, HBD 5, PSA 142.08, QED 0.29
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: ZJGWOFFIHTYMCZ-IAGONARPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 494.46, ALogP 1.45, HBA 10, HBD 8, PSA 227.16, QED 0.11
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: PZIRTMUUDNWDHP-BGPOSVGRSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 434.41, ALogP 1.26, HBA 8, HBD 6, PSA 186.7, QED 0.16
Compound (SMILES): COc1cc2nc3c(c(O)c2cc1OC)CCC(CNCCOc1c(OC)cccc1OC)C3
InChIKey: VPMYQPYOAXNVFL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1D adrenergic receptor expressed as pKi
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 468.55, ALogP 3.75, HBA 8, HBD 2, PSA 91.3, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc2[nH]ccc2c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIKey: OBKFTXZDEKYDTC-HOFJZWJUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.51, ALogP 3.79, HBA 4, HBD 4, PSA 137.36, QED 0.18
Compound (SMILES): NCCc1cccc(O)c1
InChIKey: GHFGJTVYMNRGBY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(C)S(=O)(=O)c1ccccc1)C(C)(C)C
InChIKey: RMMUGCXFUHIPQO-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.62, ALogP 1.12, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNCCOc1c(OC)cccc1OC)C3
InChIKey: VVVAWPJJUKGKGT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1D adrenergic receptor expressed as pKi
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.57, ALogP 3.62, HBA 8, HBD 2, PSA 97.09, QED 0.44
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: WDXFBHIKHUGEOU-AYKLPDECSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.52, ALogP 2.82, HBA 8, HBD 6, PSA 186.7, QED 0.12
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: KVIXQTKOWBEGMT-XOBNHNQQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.49, ALogP 2.43, HBA 8, HBD 6, PSA 186.7, QED 0.13
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: XHDRIPWTMPMRTA-BEQMOXJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.46, ALogP 2.04, HBA 8, HBD 6, PSA 186.7, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(C(=O)O)c2ccccc2)cc1
InChIKey: LDKNESVHONOUJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.44, ALogP 1.86, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FMXLYBQQAIUKMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 547.62, ALogP 5.87, HBA 4, HBD 0, PSA 43.86, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CC(=O)O)cc1
InChIKey: MXCKAVLYUBTYOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 289.34, ALogP 0.12, HBA 4, HBD 4, PSA 121.85, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/CC(=O)NCC(=O)O)cc1
InChIKey: WMOGOUSLGCJYBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 346.39, ALogP -0.77, HBA 5, HBD 5, PSA 150.95, QED 0.26
Compound (SMILES): N=C(N)NCCCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: SWRXYVBOOOJKLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.48, ALogP -0.25, HBA 5, HBD 7, PSA 183.75, QED 0.14
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c1
InChIKey: GMDJBNDWRYPPBA-VGENTYGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 510.51, ALogP 2.96, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: UXBLTQHRJBAYNB-DFEHQXHXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 546.62, ALogP 4.38, HBA 8, HBD 6, PSA 186.7, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCCC2C(=O)O)cc1
InChIKey: VHZVQRFYYPOCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 329.4, ALogP 0.58, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): N[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-ZQGRQUNCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity against Metabotropic glutamate receptor 2<br>expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): NC1CCc2cc(O)ccc2C1
InChIKey: QXGFZXONNHGLNR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): OC1(c2ccsc2)CN2CCC1CC2
InChIKey: BPKMMXKNCOJMOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 209.31, ALogP 1.66, HBA 3, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): OC1(c2ccoc2)CN2CCC1CC2
InChIKey: UQJWNKBCCOMUAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki > 53000 nM (pChEMBL 4.276000022888184)
Descriptors: MW 193.25, ALogP 1.19, HBA 3, HBD 1, PSA 36.61, QED 0.73
Compound (SMILES): C1COC(C2CN3CCC2CC3)C1
InChIKey: NNROOISLPANLCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): OC1(c2cc3ccccc3o2)CN2CCC1CC2
InChIKey: POFHOXXJFNDMNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 243.31, ALogP 2.35, HBA 3, HBD 1, PSA 36.61, QED 0.83
Compound (SMILES): OC1(c2cccs2)CN2CCC1CC2
InChIKey: ZKPUVCWMJJDKRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 209.31, ALogP 1.66, HBA 3, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncnc(O)c2c1)C(=O)NO)C(C)(C)C
InChIKey: GPENKXZRTRUYOG-BPQIPLTHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (matrix metalloprotease-8)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 538.63, ALogP 0.43, HBA 9, HBD 6, PSA 199.71, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CO)C(=O)O)cc1
InChIKey: FMHTWDQAFBPUBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 319.36, ALogP -0.52, HBA 5, HBD 5, PSA 142.08, QED 0.28
Compound (SMILES): COc1cc2nc3c(c(O)c2cc1OC)CCC(CNC(=O)c1ccco1)C3
InChIKey: OOWAZNPOGJVTHK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1D adrenergic receptor expressed as pKi
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 382.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.82, QED 0.7
Compound (SMILES): CC(C)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: BQXWWDVKJFOOSA-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: [S]GTP gamma-S binding against adenosine A1 receptor in rat brain
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 128.54, QED 0.59
Compound (SMILES): NCCCCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: BWAPUKBOGBNVIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 360.46, ALogP 0.61, HBA 5, HBD 5, PSA 147.87, QED 0.2
Compound (SMILES): c1ccc2c(c1)CC(C1CN3CCC1CC3)O2
InChIKey: BFKVAWMWDMHLEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 229.32, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc2oc(C3CN4CCC3CC4)cc2c1
InChIKey: DTDHZMMUUQJYIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 227.31, ALogP 3.24, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(C(=O)O)C(O)c2ccccc2)cc1
InChIKey: MTEAPQJRNVJOCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.46, ALogP 1.22, HBA 5, HBD 5, PSA 142.08, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(C)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIKey: SCRXVDGCFAHYTL-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 535.67, ALogP 1.67, HBA 7, HBD 4, PSA 157.8, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: FAWIRURPNSYVCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.5, ALogP 2.21, HBA 4, HBD 5, PSA 137.64, QED 0.24
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): C1=C(c2coc3ccccc23)C2CCN1CC2
InChIKey: WCQIGWGZUOSGET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 225.29, ALogP 3.5, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCCC(=O)O)cc1
InChIKey: JZWYSVWTQHKGPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 317.39, ALogP 0.9, HBA 4, HBD 4, PSA 121.85, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCC(=O)O)cc1
InChIKey: FQRCVIJHGCLTJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.37, ALogP 0.51, HBA 4, HBD 4, PSA 121.85, QED 0.36
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccc(C(F)(F)F)cc1)C3
InChIKey: FTEVEABUGCVYPW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1D adrenergic receptor expressed as pKi
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.47, ALogP 4.39, HBA 5, HBD 2, PSA 86.47, QED 0.59
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: VUEAWOKXEQLRJW-AYKLPDECSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 503.52, ALogP 1.28, HBA 9, HBD 5, PSA 181.15, QED 0.21
Compound (SMILES): CC(/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: CVPIODMUJGOHDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 303.37, ALogP 0.5, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccccc1C(F)(F)F)C3
InChIKey: QIOOWTWBRUIBKP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1D adrenergic receptor expressed as pKi
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 459.47, ALogP 4.39, HBA 5, HBD 2, PSA 86.47, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncccc2c1)C(=O)NO)C(C)(C)C
InChIKey: JIZLXLHASQJXJD-YZGWKJHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 521.64, ALogP 1.33, HBA 7, HBD 5, PSA 166.59, QED 0.23
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccco1)C3
InChIKey: SGZPGIWGYCHZFH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1D adrenergic receptor expressed as pKi
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.43, ALogP 2.96, HBA 6, HBD 2, PSA 99.61, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)NO)C(C)(C)C
InChIKey: DNFCKYUQJJTPGW-YZGWKJHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.64, ALogP 1.33, HBA 7, HBD 5, PSA 166.59, QED 0.23
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CC(CNC(=O)c1ccco1)C3
InChIKey: XFNOYNVDQOQPCY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1D adrenergic receptor expressed as pKi
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.41, ALogP 2.57, HBA 6, HBD 2, PSA 99.61, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: SOGQZNAXWCUUCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.46, ALogP 1.43, HBA 5, HBD 5, PSA 142.08, QED 0.28
Compound (SMILES): CC(C)CC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)NCC(=O)O
InChIKey: ZBJFZQCFEJKRRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.5, ALogP 0.65, HBA 5, HBD 5, PSA 150.95, QED 0.24
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: KTPQCLNOFMRFDQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2ccc(O)c(O)c2)C(=O)O)cc1
InChIKey: HZGPHYSGAOMNPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.46, ALogP 1.14, HBA 6, HBD 6, PSA 162.31, QED 0.18
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2ccccc2)C(=O)O)cc1
InChIKey: XLMNAJDPYXDADN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.46, ALogP 1.73, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): COc1cc(/C=C(\C#N)S(=O)(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: RALUAQCUICRVFY-NPJRDEIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.42, ALogP 2.37, HBA 10, HBD 4, PSA 181.1, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCC1CCCC(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)C1
InChIKey: YESNFWRNMLAXJB-VGENTYGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 516.55, ALogP 3.06, HBA 8, HBD 6, PSA 186.7, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: AVBKDDMBXOWRIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.43, ALogP 0.45, HBA 5, HBD 5, PSA 150.53, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: MDENDLKFAFTBOF-LSTHTHJFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 521.64, ALogP 1.33, HBA 7, HBD 5, PSA 166.59, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZUADVYNSAVMKLJ-CUICDERCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 859.04, ALogP -0.93, HBA 10, HBD 13, PSA 347.14, QED 0.03
Compound (SMILES): COc1ccc2c(c1)CCC(CCN1CCN(c3ccccc3)CC1)C2
InChIKey: JDVVNXKPGXETDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.51, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CCC(CCN1CCN(c3ccccc3)CC1)=C2
InChIKey: HTCBQRGEAMMAAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): S=C(NCc1ccccc1)Nc1nccs1
InChIKey: PDHMEDMWKUZUAB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 249.36, ALogP 2.63, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: JMRYQFOYVAUPPK-ACFHMISVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.37, ALogP 2.35, HBA 8, HBD 4, PSA 162.64, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CC(CCN1CCN(c3ccccc3)CC1)CC2
InChIKey: VHTJFANFSJSTEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.51, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: LTAJUBMRIAMNSU-JFMUQQRKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 518.57, ALogP 3.6, HBA 8, HBD 6, PSA 186.7, QED 0.1
Compound (SMILES): COc1cccc2c1CCC(CCN1CCN(c3ccccc3)CC1)C2
InChIKey: YSEIEOUPJDUMFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.51, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIKey: OEAQKLHDOJQQKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 462.46, ALogP -1.08, HBA 7, HBD 7, PSA 225.55, QED 0.13
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2c(ccc(=O)n2C)c1)C(=O)NO)C(C)(C)C
InChIKey: JTCBZWXCQOLSNN-BVYCBKJFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 502.61, ALogP 1.87, HBA 7, HBD 4, PSA 138.76, QED 0.29
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1
InChIKey: VLSJGDUOMYWSIU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.78, ALogP 3.92, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: LLQAFRKQJAOAMO-ZRKWYAOLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.5, ALogP 2.57, HBA 8, HBD 6, PSA 186.7, QED 0.2
Compound (SMILES): Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2
InChIKey: XGXOSJSGDNPEEF-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Affinity Biochemical interaction: (radioligand binding assay, inhibition of [3H]cAMP or [3H]cGMP cleavage) EUB0002534a PDE4B
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.44, ALogP 2.16, HBA 5, HBD 2, PSA 100.68, QED 0.66
Compound (SMILES): Oc1ccc(CC/N=C(\S)Nc2ccc(Br)cn2)cc1
InChIKey: UAUYJJLEWDLTLK-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.26, ALogP 3.49, HBA 3, HBD 3, PSA 57.51, QED 0.45
Compound (SMILES): C1=C(c2ccsc2)C2CCN1CC2
InChIKey: TYGNZZAKNRSQMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 191.3, ALogP 2.81, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: DJQJEICJRBFEOV-HLAWJBBLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (matrix metalloprotease-8)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.6, ALogP 2.14, HBA 6, HBD 5, PSA 132.45, QED 0.27
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: LGNJLNMJHWXSGQ-BEQMOXJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.45, ALogP 1.69, HBA 8, HBD 4, PSA 169.12, QED 0.3
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)/C(C#N)=C/c1cc(O)c(O)c(Br)c1
InChIKey: VBOBOVYYRHVGSJ-NJDSBKIZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 542.16, ALogP 3.88, HBA 8, HBD 4, PSA 162.64, QED 0.33
Compound (SMILES): C1=C(c2cc3ccccc3s2)C2CCN1CC2
InChIKey: SFSDXYWNODMHCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 241.36, ALogP 3.97, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2cccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)c2)cc1)C(=O)O
InChIKey: LMKKIEZOWSKCSP-TXCJTKGJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2