lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)O)c3)ccc2c1
InChIKey: YVOPPIZWLWECBK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): COc1ccc(C2=NOC(Cc3noc(C(F)(F)F)n3)C2)cc1F
InChIKey: CHYKGAOLCGVTFR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 345.25, ALogP 2.97, HBA 6, HBD 0, PSA 69.74, QED 0.8
Compound (SMILES): Oc1ccc(C2=NOC(Cc3noc(C(F)(F)F)n3)C2)cc1F
InChIKey: PGMMADDADWXKEP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 331.23, ALogP 2.67, HBA 6, HBD 1, PSA 80.74, QED 0.87
Compound (SMILES): CCCCC(Cc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: LRVSQBHZOPHQKT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 384.52, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIKey: HDLLPTYGPNZEKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) by gel based assay in presence of magnesium
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.28, ALogP 3.66, HBA 6, HBD 0, PSA 82.44, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CCN(c1cccc(C(=O)O)c1)C2=O
InChIKey: OKXAKDBWNJEFJW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 551.43, ALogP 7.25, HBA 5, HBD 1, PSA 92.87, QED 0.26
Compound (SMILES): COc1ccc(C2=NOC(c3noc(CCC(=O)O)n3)C2)cc1F
InChIKey: JSNHKQSIZKMVAU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.29, ALogP 2.1, HBA 7, HBD 1, PSA 107.04, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(F)cc3)nc2-c2ccc(F)cc2)cc1
InChIKey: IHVOKFSTLXFPQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.48, ALogP 5.08, HBA 4, HBD 0, PSA 59.92, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: HYWXBDQAYLPMIX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Tel fused Fms expressed in mouse BA/F3 cells
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 607.7, ALogP 6.78, HBA 6, HBD 2, PSA 77.57, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2ccc(C(=O)O)cc2)c1
InChIKey: LSFNFWWXXQOPLW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 535.43, ALogP 8.05, HBA 5, HBD 1, PSA 77.49, QED 0.22
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: ZLLQGEBQRDGKHV-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 573.65, ALogP 3.62, HBA 7, HBD 3, PSA 141.17, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Nc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: VOUVVXFHPYNZOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 5.1, HBA 5, HBD 1, PSA 71.95, QED 0.49
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: MIAIOPQKCWHYRT-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 570.64, ALogP 2.55, HBA 8, HBD 3, PSA 158.6, QED 0.29
Compound (SMILES): CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): CCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIKey: UUAAKAQBPJEPBW-AWEZNQCLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.8, ALogP 3.13, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(C)C(Cn1ccnc1)NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: SWXMZPVNESUFKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 502.59, ALogP 4.68, HBA 5, HBD 2, PSA 67.12, QED 0.47
Compound (SMILES): CN(C)Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: GACYULOPBWQXQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 245.33, ALogP 1.67, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCOc1ccccc1CNC(=N)NC(=O)NC
InChIKey: JGPJICCOXDEWEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 250.3, ALogP 1.04, HBA 3, HBD 4, PSA 86.24, QED 0.48
Compound (SMILES): C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: FEFQVXYMUHXXDG-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 579.65, ALogP 2.31, HBA 8, HBD 3, PSA 150.4, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCS(C)(=O)=O)cc(-c3ccccc3)n2)CC1
InChIKey: ZQAMEULSVFQGJW-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 645.78, ALogP 2.66, HBA 9, HBD 2, PSA 166.52, QED 0.28
Compound (SMILES): O=C(O)CC(NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1
InChIKey: DHUWTHTVTADNHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 514.55, ALogP 4.98, HBA 4, HBD 3, PSA 86.6, QED 0.4
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCNC(=N)N2CCC(c3ccccc3)CC2)c1
InChIKey: SWMHXGLMXDFNTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.58, ALogP 3.07, HBA 3, HBD 3, PSA 85.29, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(Nc3ccccc3)n2)cc1
InChIKey: YBTJEHRYMDVKAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 393.39, ALogP 4.31, HBA 5, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CC(CP(=O)(O)C1CCCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: AZWVWWNWBZCGDD-FKLROCKDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of ectodomain of BACE1 secreted from HEK393 cells by fluorimetry
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 939.95, ALogP -0.37, HBA 12, HBD 12, PSA 387.12, QED 0.06
Compound (SMILES): COc1ccc(-c2ccc3nc(NCC(=O)N(C)C)c(=O)n(CC4CCCCC4)c3n2)cn1
InChIKey: ROEGNRKYBCGLFT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.54, ALogP 2.94, HBA 8, HBD 1, PSA 102.24, QED 0.59
Compound (SMILES): CN(CCO)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LFSBNTMFCXGIEC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 35150 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.48, ALogP 3.12, HBA 5, HBD 1, PSA 44.53, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: CSUCQZQGBNFLTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 392.53, ALogP 2.94, HBA 6, HBD 0, PSA 81.23, QED 0.8
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)ccn2)CC1
InChIKey: ZZEYSHVFQJAYFG-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 468.51, ALogP 1.72, HBA 7, HBD 2, PSA 129.14, QED 0.57
Compound (SMILES): CCC(C)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: BHAFHAMADYHYPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.4, ALogP 3.78, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): CN(CCc1ccccc1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: VKVAJQSZVWNRMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.58, ALogP 5.37, HBA 4, HBD 0, PSA 24.3, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MSHYGGHZTGSTOG-LMSSTIIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 628.72, ALogP 4.49, HBA 6, HBD 3, PSA 103.67, QED 0.24
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC4CCOCC4)cc13)OS(=O)(=O)CC2
InChIKey: PYDKHSBECDQDOY-IZZNHLLZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.7, ALogP 2.64, HBA 8, HBD 3, PSA 118.89, QED 0.33
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNc4ccccc4)cc31)N(C)S(=O)(=O)CC2
InChIKey: VVGUAFLWFRBLLM-LBNVMWSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 546.69, ALogP 3.8, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)c1
InChIKey: XFYNIJCPJLZBEL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 603.7, ALogP 7.58, HBA 5, HBD 3, PSA 116.42, QED 0.17
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIKey: AZSLBPJZDBNJAM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 567.65, ALogP 8.04, HBA 4, HBD 3, PSA 99.35, QED 0.18
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5-c5ccccc5)c4)c3c2)c1
InChIKey: NDLRLLMXSURIPN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 551.65, ALogP 7.91, HBA 3, HBD 3, PSA 90.12, QED 0.2
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CN(CC4CC4)C[C@@H]32)c1
InChIKey: DKYPWVLLGYCVPS-PMOLBWCYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from GlyT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.49, ALogP 3.55, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: IVZJQFCTICWGAA-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 541.6, ALogP 3.88, HBA 6, HBD 4, PSA 162.34, QED 0.25
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: OGLACMRZFHCXHJ-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.95, ALogP 3.8, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VFZWDKCDQQXMIZ-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.95, ALogP 3.8, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): CCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIKey: SKDUHKSZHNFWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 31.99 nM (pChEMBL 7.5)
Descriptors: MW 343.43, ALogP 5.44, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(CCC)c3ccccc23)c2ccccc21
InChIKey: AKGUMDFQXWZHHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 1.099 nM (pChEMBL 8.960000038146973)
Descriptors: MW 383.54, ALogP 7.17, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): O=C(Cc1cc2ccccc2cn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: HOIXTVLQWZGFAP-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 3.69, HBA 6, HBD 4, PSA 103.71, QED 0.25
Compound (SMILES): O=C(Cc1ncccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VGOHPOXEMDJOGT-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.49, ALogP 1.94, HBA 7, HBD 4, PSA 116.6, QED 0.35
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21
InChIKey: DGMWDWZKLFRCMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.48, ALogP 6.31, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21
InChIKey: JAVDQKMSPNBPCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 0.4198 nM (pChEMBL 9.380000114440918)
Descriptors: MW 383.54, ALogP 7.09, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): O=C1CCC/C1=C\c1ccc(Cl)cc1
InChIKey: WUMOJUUCPXEEQL-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 206.67, ALogP 3.48, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccc(CC)cc23)c2ccccc21
InChIKey: LDVRETBVOKFPCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 355.48, ALogP 6.31, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: BBFPYPKCFNUHMC-HZPIKELBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 658.76, ALogP 3.79, HBA 8, HBD 4, PSA 188.59, QED 0.08
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIKey: SNCKIADQCHVLDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.53, ALogP 6.92, HBA 3, HBD 0, PSA 31.23, QED 0.24
Compound (SMILES): CCCCc1ccc(CN(CCCCOCC(=O)O)S(C)(=O)=O)cc1
InChIKey: LEMTUKURILRYMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 371.5, ALogP 2.67, HBA 4, HBD 1, PSA 83.91, QED 0.54
Compound (SMILES): CCCCc1ccc(CN(c2ccccc2CCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: LMZPOLLSKTVDFU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 403.54, ALogP 4.4, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): CCCCc1ccc(CN(c2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: FDWQOVZKUZZVBT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 389.52, ALogP 4.01, HBA 3, HBD 1, PSA 74.68, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): CN1C[C@H]2CCN(c3cccc(-c4ccccc4)c3)[C@H]2C1
InChIKey: XFQDRZQUCAISDF-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 278.4, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1
InChIKey: LXHWHNNNXKEUAG-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: JEISSDSFUGGGDR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.46, ALogP 4.19, HBA 6, HBD 3, PSA 127.31, QED 0.37
Compound (SMILES): CSc1ccc(/C=C2/C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: NEQPIGQSLNSVDO-JYRVWZFOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Competitive inhibition of ovine COX1 under reduced substrate concentration by TLC
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 326.39, ALogP 4.96, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): Cc1cc(Nc2nc(Oc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: HPMITVJMOXAXLV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.35, ALogP 4.2, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)cc3)nc3ccccc23)n[nH]1
InChIKey: KTRJFPLINHVYDK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: ZNCDKJKXQFEVPQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.51, ALogP 3.85, HBA 6, HBD 3, PSA 119.11, QED 0.37
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIKey: AGQNMYLPVLOPBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified recombinant 5-lipoxygenase (unknown origin) using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 268.34, ALogP 4.26, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: ARYUXFNGXHNNDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3COc3ccccn3)c2n1
InChIKey: YIXDCGWRIXGYNS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.95, ALogP 5.55, HBA 7, HBD 0, PSA 74.95, QED 0.31
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C3CCCCC3)c2n1
InChIKey: QUNIRDORWCGMDO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.62, ALogP 5.42, HBA 6, HBD 1, PSA 81.93, QED 0.38
Compound (SMILES): COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1OC
InChIKey: LPIMYXVAEGCNPJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.47, ALogP 4.57, HBA 7, HBD 2, PSA 84.95, QED 0.46
Compound (SMILES): COc1nc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: UYSNCZHSYFZFQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Calcium Assay. (Class of assay: confirmatory) [Related pubchem assays: 2180, 2199, 2193, 2179, 2182, 2183, 2191, 2181, 2190, 2188, 2185, 2197 ]
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 263.68, ALogP 2.39, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): COc1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: JCRACLXVKBMSFI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.44, ALogP 5.42, HBA 5, HBD 2, PSA 76.38, QED 0.39
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: ATUGFOWGVANOHQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.5, ALogP 4.9, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ncn1
InChIKey: ASKVSPFHGNOKGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.23, ALogP 1.13, HBA 5, HBD 1, PSA 77, QED 0.85
Compound (SMILES): C[C@H](C(=O)NCCc1ccc(O)c(O)c1)c1cccc(Oc2ccccc2)c1
InChIKey: CECXAXJMMNBDRN-INIZCTEOSA-N
Target: Zinc finger protein GLI2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10070
Assay: Inhibition of exogenously transfected human Gli2 delta-N-mediated transcriptional activity in mouse C3H10T1/2 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 377.44, ALogP 4.35, HBA 4, HBD 3, PSA 78.79, QED 0.53
Compound (SMILES): CCCC(C(=O)c1ccc(N)cc1)N1CCCC1
InChIKey: DUNXFOYJTLLKNQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in mouse N2A cells by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 246.35, ALogP 2.72, HBA 3, HBD 1, PSA 46.33, QED 0.64
Compound (SMILES): CCC1=C(OC)C(=O)C(CCCCCCCCCCC(C)=O)=C(C)C1=O
InChIKey: YLBJAESVCGODNW-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella / Alcaligenes strain FB188 HDAH by fluorogenic enzyme assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.51, ALogP 5.26, HBA 4, HBD 0, PSA 60.44, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WSCDWZJDWCECAQ-YVNZXXDUSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella / Alcaligenes strain FB188 HDAH by fluorogenic enzyme assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 580.71, ALogP 0.9, HBA 12, HBD 6, PSA 184.6, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc(C(=O)O)c2)cc1
InChIKey: FBYIRGVNCGRCHQ-WOJGMQOQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 332.38, ALogP 1.69, HBA 4, HBD 2, PSA 109.82, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)c[nH]1
InChIKey: ZTYKAZHGHHZJJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.22, ALogP 3.99, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): CCCCCC1OC1CC#CCCCCCCCC(=O)O
InChIKey: YTGGYZJMQYKCSN-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella / Alcaligenes strain FB188 HDAH by fluorogenic enzyme assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 294.43, ALogP 4.54, HBA 2, HBD 1, PSA 49.83, QED 0.33
Compound (SMILES): Fc1ccccc1/C=N/Cc1ccccc1
InChIKey: IKAOKXYVBPMBSS-LFIBNONCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.25, ALogP 3.44, HBA 1, HBD 0, PSA 12.36, QED 0.69
Compound (SMILES): O=S(=O)(O)c1ccc(/C=N/Cc2ccccc2)o1
InChIKey: HVNACOSKTUOOBC-UKTHLTGXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.29, ALogP 2.15, HBA 4, HBD 1, PSA 79.87, QED 0.68
Compound (SMILES): O=S(=O)(O)c1ccc(CNCc2ccccc2)o1
InChIKey: XSELUGDRPCBUOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 8025 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.31, ALogP 1.82, HBA 4, HBD 2, PSA 79.54, QED 0.81
Compound (SMILES): CN1C[C@@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1
InChIKey: CXRCFQKCULIFAC-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC[C@]24CN(C)C[C@H]2CC[C@@H]34)c1
InChIKey: AAYGPIMYNPLWPB-NHTMILBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 345.49, ALogP 4.93, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MZZUETJXSRAUTC-XTEPFMGCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 552.74, ALogP 3.61, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): O=[N+]([O-])O[C@H]1CC=CC[C@@H]1O
InChIKey: VRAVUGJUPWWAIA-WDSKDSINSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 159.14, ALogP 0.27, HBA 4, HBD 1, PSA 72.6, QED 0.36
Compound (SMILES): O=[N+]([O-])O[C@H]1CCCC[C@@H]1O
InChIKey: GVSCAKVHXWAQQJ-WDSKDSINSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 161.16, ALogP 0.5, HBA 4, HBD 1, PSA 72.6, QED 0.47
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)CC2
InChIKey: GXBZBNGARSSJGU-JTHBVZDNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 58880 nM (pChEMBL 4.230000019073486)
Descriptors: MW 484.62, ALogP 1.9, HBA 6, HBD 3, PSA 103.67, QED 0.45
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)NS(=O)(=O)CC2
InChIKey: WPHAMDWBDNXCBJ-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 576.72, ALogP 3.46, HBA 7, HBD 4, PSA 121.69, QED 0.22
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: VHIKANGIVZQCPI-XTEPFMGCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 568.74, ALogP 2.84, HBA 7, HBD 3, PSA 112.9, QED 0.35
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OCC(=O)O)c1
InChIKey: XLJAGICJAKVSJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.89, ALogP 6.24, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): Cc1cccc2c1CC[C@H](CN1CCC(c3c(Cl)cccc3Cl)CC1)C[C@@H]2O
InChIKey: OHRDCQFCAWLDBP-SBUREZEXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 418.41, ALogP 6.17, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: FZAUHCBIADRJSU-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.78, ALogP 4.03, HBA 6, HBD 1, PSA 69.04, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCOCC1
InChIKey: SKDLDQTXYBOMRY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.25, ALogP 1.25, HBA 3, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIKey: QXIUURDYFXPCQP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.23, ALogP 4.19, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc3ccccc23)n[nH]1
InChIKey: XLXSRNTZHMLTMP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 416.51, ALogP 4.9, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3cc(Br)cs3)cc2Br)C1
InChIKey: BEVOVTPAOFRXPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 516.3, ALogP 4.97, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: WHSOGGOFMJGWDM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 376.45, ALogP 4.21, HBA 6, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: DVSBIKLKENVWGG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.48, ALogP 3.59, HBA 6, HBD 3, PSA 133.1, QED 0.38
Compound (SMILES): CCC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: ZFQAHULOEMHEDO-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CN1CC[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIKey: OTUQJXJHMKWSBD-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(C)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIKey: NHMACPMXYHTADL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.47, ALogP 4.06, HBA 6, HBD 3, PSA 95.59, QED 0.57
Compound (SMILES): COc1ccccc1Cn1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: NNGKXLSECUYSPH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.51, ALogP 2.58, HBA 7, HBD 3, PSA 142.33, QED 0.39
Compound (SMILES): CC(Oc1cccc2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: FTMVBXPUBUANMQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.82, ALogP 5.21, HBA 4, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(-c5ccc(F)cc5)ccc4c3)[C@H]2C1
InChIKey: ZAPWOWKWVZEYMC-OFNKIYASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 346.45, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): C[C@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: HXJDAZQCLMWSPZ-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.25, ALogP 5.26, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: ZMVDAQVAKLTNRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor H6.55A mutant expressed in HEK293 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 409.56, ALogP 3, HBA 6, HBD 1, PSA 52.88, QED 0.48
Compound (SMILES): CC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1
InChIKey: UMEYNLZNXJZVAP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.59, ALogP 4.34, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(O)C1CCN(CCOc2ccc3[nH]ccc3c2)CC1
InChIKey: WEUOMMCSMCVWHD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 1491000 nM (pChEMBL 2.8299999237060547)
Descriptors: MW 288.35, ALogP 2.34, HBA 3, HBD 2, PSA 65.56, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(Oc1cccc2ccccc12)c1ccccc1
InChIKey: JUCNFUWQDHEFCI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.87, ALogP 6.25, HBA 2, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WMTKHCQGJKXVST-PYIJLGDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1327.34
Compound (SMILES): Cn1nc(C(=O)NC2CCCC2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: JBZSHFMYVGCDBI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.39, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2nnc(-c3ccccc3N)o2)n[nH]1
InChIKey: YQASQDJNFPPIDJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 284.28, ALogP 1.6, HBA 6, HBD 3, PSA 122.72, QED 0.63
Compound (SMILES): CC(C)N(c1cc(-c2ccccc2)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RZXQBIKGWSLVEK-JCNLHEQBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase M414T mutant
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 385.53, ALogP 5.68, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OC
InChIKey: NFQBNKYRVDDBSW-OUKQBFOZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat DHFR
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 520.59, ALogP 4.23, HBA 8, HBD 2, PSA 128.95, QED 0.35
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccnc(N3CCOCC3)c2)o1
InChIKey: FZXOOOGXZLPISW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 380.41, ALogP 1.48, HBA 8, HBD 2, PSA 119.4, QED 0.64
Compound (SMILES): CCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: VFFFBCOSXJNTAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 541.66, ALogP 4.74, HBA 9, HBD 1, PSA 97.64, QED 0.36
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(C)=O)CC4)c3n2)cc1
InChIKey: NNYPLMSOAFZNTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 478.56, ALogP 2.26, HBA 8, HBD 2, PSA 117.51, QED 0.59
Compound (SMILES): Nc1ncccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: YMVSLWCLCVAZAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 340.17, ALogP 2.77, HBA 5, HBD 2, PSA 94.31, QED 0.83