lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CN2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: AJZBPCAHQHCXMX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 322.45, ALogP 3.2, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3F)c2cc1OC
InChIKey: NZYLXYBIWNIAGH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 469.42, ALogP 6.11, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: UXGJAOIJSROTTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.8, ALogP 4.77, HBA 3, HBD 2, PSA 81, QED 0.55
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4
InChIKey: GHKISGDRQRSCII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.37, ALogP 2.33, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-KCDKBNATSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory concentration against human alpha-L-fucosidase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CN1CCC(Cc2c[nH]cn2)CC1
InChIKey: KIAVPENCSGKVQP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine binding to SK-N-MC cell membranes expressing human histamine H4 receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 179.27, ALogP 1.29, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21
InChIKey: HDOVUKNUBWVHOX-QMMMGPOBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP -0.8, HBA 9, HBD 3, PSA 151.14, QED 0.44
Compound (SMILES): COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
InChIKey: HYFHYPWGAURHIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: MPYBYEHRQXVCIP-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.36, ALogP 4.85, HBA 4, HBD 1, PSA 48.72, QED 0.55
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: ZMYOIZHRXABMFZ-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 481.43, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)CC(c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: GPPWBJRNTGJGNA-XGIJUFSJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro binding affinity for growth factor receptor bound protein 2 SH2 domain from human breast cancer cells
Measurement: Kd = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 804.77, ALogP 3.21, HBA 6, HBD 8, PSA 245.45, QED 0.09
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: KKTITOSWJRVWOF-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK 293 cells
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 460.43, ALogP 5.32, HBA 4, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: QMKMSUCBVBINOY-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 530.24, ALogP 4.71, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: GGYTXJNZMFRSLX-OKOIUDDXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human sst1 by in vitro receptor autoradiography assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3148.61
Compound (SMILES): O=c1cc(-c2cccc(F)c2)oc2c1ccc1ccccc12
InChIKey: PJCRQJRMDLDKLR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2c1ccc1ccccc12
InChIKey: JAMZATGDOYWHQS-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: GTBLQVSIEGDPPV-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2c1ccc1ccccc12
InChIKey: PBCBXDLSTLVGDE-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2cccnc2)oc2c1ccc1ccccc12
InChIKey: RURRJHXFMININK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): O=c1cc(-c2ccncc2)oc2c1ccc1ccccc12
InChIKey: LZCOBWKVDSSOBB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)o1
InChIKey: OJNUJVDZJSIQQK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.23, ALogP 2.24, HBA 4, HBD 3, PSA 99.77, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: MQSLIGKXNJPGNP-BOPFTXTBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.52, ALogP 3.62, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: COWNEZLXLGOWIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 2a BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.83, ALogP 3.29, HBA 7, HBD 5, PSA 144.67, QED 0.43
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: ITNJMCQEWMWZLB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.35, ALogP 2.92, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]nnc2c1Br
InChIKey: OMZYUVOATZSGJY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.71, ALogP 4.01, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): Ic1cncc(C2CC3CCC2N3)c1
InChIKey: IVUVTGPUTWVVQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21
InChIKey: BMYLMFASUBJXBU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.21, ALogP 0.97, HBA 3, HBD 1, PSA 74.11, QED 0.35
Compound (SMILES): CCNc1ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)nc1-2
InChIKey: CGFRGBQJWVFTRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubated for 30 mins by scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.53, ALogP 4.71, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of 5-HT3 receptor (unknown origin)
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of beta-arrestin translocation at human chemoattractant receptor-homologous molecule expressed on TH2 cells in BRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): O=C(O)CCn1ccc2cc(OCCCNc3ccccn3)ccc21
InChIKey: AJDOOWNOWOSWPT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of human alphaIIb betaIIIa integrin binding in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.4, ALogP 3.39, HBA 5, HBD 2, PSA 76.38, QED 0.58
Compound (SMILES): CNc1cccc(CCOc2ccc3c(ccn3CCC(=O)O)c2)n1
InChIKey: NNZBVLNVFSQLGP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of human alphaIIb betaIIIa integrin binding in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.4, ALogP 3.17, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)n[nH]1
InChIKey: JYCUVOXSZBECAY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIKey: LPWVUDLZUVBQGP-DHZHZOJOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.2, ALogP 4.8, HBA 2, HBD 3, PSA 90.39, QED 0.57
Compound (SMILES): COc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ZXFPVIQVVULPBC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition Assay: Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. S-tetralol was used since it is also a substrate of the highly related AKR1C1 and AKR1C2 enzymes. Inhibition of AKR1C1 and AKR1C2 is undesirable in the context of prostate cancer since they are involved in the elimination of DHT (see FIG. 1B; see also Rizner et al, 2003; Steckelbroeck et al. 2004). All assays were performed at Km so that IC50 values across enzyme forms were comparable.An exemplary screening strategy was against homogeneous recombinant AKR1C3 and its highly related enzyme AKR1C2 to generate full dose-response curves and IC50 values.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OC
InChIKey: PYERXGXDODWZDB-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 406.46, ALogP 2.68, HBA 5, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): O=C(Nc1ccsc1C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: ZGJBKTLOTKCFTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 4.49, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: HRJQUDZTLASEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): CN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
InChIKey: XPVNRORENSGCQA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.41, ALogP 3.58, HBA 5, HBD 2, PSA 81.06, QED 0.6
Compound (SMILES): COc1cc(NNCc2cnc3nc(N)nc(N)c3c2C)c(-n2cccc2)cc1OC
InChIKey: GZEFHUMJXAFGEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 3500.26 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.48, ALogP 2.42, HBA 10, HBD 4, PSA 138.16, QED 0.33
Compound (SMILES): Cc1c(C)c(-n2cccc2)c(C)c(C)c1NNCc1cnc2nc(N)nc(N)c2c1C
InChIKey: LOGSJNCECBLVHV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.53, ALogP 3.64, HBA 8, HBD 4, PSA 119.7, QED 0.37
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NNCc1cnc2nc(N)nc(N)c2c1C
InChIKey: MNZDIWXEIZVHOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 440.05 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.47, ALogP 3.29, HBA 8, HBD 4, PSA 124, QED 0.36
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cccc(Cl)c1)C2
InChIKey: INIMYGQHGBIDJT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 127.94 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.8, ALogP 2.51, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4ccccc34)ccc2n1
InChIKey: XZONZOMFYCKLPC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 315.38, ALogP 3.56, HBA 5, HBD 3, PSA 89.85, QED 0.54
Compound (SMILES): CNC1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cn2)C1
InChIKey: DOKSQMPMAHUKLJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 372.47, ALogP 3.8, HBA 4, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): COCc1cc(N(C)CC2CCc3nc(N)nc(N)c3C2)cc(COC)c1COC
InChIKey: VJFGAIISPFWMAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 1630.05 nM (pChEMBL 5.789999961853027)
Descriptors: MW 415.54, ALogP 2.32, HBA 8, HBD 2, PSA 108.75, QED 0.64
Compound (SMILES): COc1cc(N2C=Cc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: BIGRVUZNHBDRLI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 469.89 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.41, ALogP 2.21, HBA 9, HBD 2, PSA 121.64, QED 0.7
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)c(O)cc1-n1cccc1
InChIKey: MJEOBYNCZHFEPQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 32.96 nM (pChEMBL 7.480000019073486)
Descriptors: MW 391.44, ALogP 2.61, HBA 9, HBD 4, PSA 137.13, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: DIHFBNUDSJVTRQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 328.35, ALogP 1.55, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NERXPXBELDBEPZ-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation (Sulforhodamine B assay using SKBR3 cells)) EUB0000654a EGFR
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 574.06, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding constant for PIK3CD kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: CJUWBZDJMYYRDG-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N27A
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.5, ALogP 4.16, HBA 6, HBD 1, PSA 79.25, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC
InChIKey: LFKQSJNCVRGFCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of mitogen activated protein kinase in cell-free assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.42, ALogP 6.11, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): c1cncc(-c2ccsc2)c1
InChIKey: FQCXYANVLWAPNK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): c1cncc(-c2c[nH]cn2)c1
InChIKey: YFOKBFRTGLSZLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory concentration value against human cytochrome P-450 2C19
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): c1ccc(CN2CCN(CC3COc4ccccc4C3)CC2)cc1
InChIKey: QDCUYFUPXSPBMW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 322.45, ALogP 3.06, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): Cc1cscc1-c1cccnc1
InChIKey: RRFCTHIOMKUJRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cc1cscc1-c1ccc(F)nc1
InChIKey: KEERDUCTIKTUOE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 193.25, ALogP 3.26, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): c1ccc(CN2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: AJZBPCAHQHCXMX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 322.45, ALogP 3.2, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: UXGJAOIJSROTTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.8, ALogP 4.77, HBA 3, HBD 2, PSA 81, QED 0.55
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4
InChIKey: GHKISGDRQRSCII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.37, ALogP 2.33, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21
InChIKey: HDOVUKNUBWVHOX-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP -0.8, HBA 9, HBD 3, PSA 151.14, QED 0.44
Compound (SMILES): COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
InChIKey: HYFHYPWGAURHIV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: MPYBYEHRQXVCIP-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 444.36, ALogP 4.85, HBA 4, HBD 1, PSA 48.72, QED 0.55
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: ZMYOIZHRXABMFZ-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 481.43, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: KKTITOSWJRVWOF-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 460.43, ALogP 5.32, HBA 4, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: QMKMSUCBVBINOY-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 530.24, ALogP 4.71, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: GGYTXJNZMFRSLX-OKOIUDDXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-1 receptor expressed on CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 3148.61
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2c1ccc1ccccc12
InChIKey: JAMZATGDOYWHQS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccncc2)oc2c1ccc1ccccc12
InChIKey: LZCOBWKVDSSOBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)o1
InChIKey: OJNUJVDZJSIQQK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.23, ALogP 2.24, HBA 4, HBD 3, PSA 99.77, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: MQSLIGKXNJPGNP-BOPFTXTBSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6377 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.52, ALogP 3.62, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: COWNEZLXLGOWIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 3a BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.83, ALogP 3.29, HBA 7, HBD 5, PSA 144.67, QED 0.43
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]nnc2c1Br
InChIKey: OMZYUVOATZSGJY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.71, ALogP 4.01, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21
InChIKey: BMYLMFASUBJXBU-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 228.21, ALogP 0.97, HBA 3, HBD 1, PSA 74.11, QED 0.35
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortices
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to human Thromboxane A2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIKey: LPWVUDLZUVBQGP-DHZHZOJOSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 376.2, ALogP 4.8, HBA 2, HBD 3, PSA 90.39, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OC
InChIKey: PYERXGXDODWZDB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.46, ALogP 2.68, HBA 5, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: HRJQUDZTLASEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: DIHFBNUDSJVTRQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.35, ALogP 1.55, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NERXPXBELDBEPZ-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Sulforhodamine B assay (cell proliferation assay on SKBR3 cell line)) EUB0000654a ERBB2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 574.06, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding constant for PLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: CJUWBZDJMYYRDG-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N27E
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 495.5, ALogP 4.16, HBA 6, HBD 1, PSA 79.25, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC
InChIKey: LFKQSJNCVRGFCC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha in cell-intact assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 469.42, ALogP 6.11, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): c1cncc(-c2ccsc2)c1
InChIKey: FQCXYANVLWAPNK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): c1cncc(-c2c[nH]cn2)c1
InChIKey: YFOKBFRTGLSZLU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration value against human cytochrome P-450 2D6
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1cscc1-c1cccnc1
InChIKey: RRFCTHIOMKUJRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): c1ccc(CN2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: AJZBPCAHQHCXMX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human recombinant adrenergic alpha2A receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 146.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 322.45, ALogP 3.2, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21
InChIKey: HDOVUKNUBWVHOX-QMMMGPOBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP -0.8, HBA 9, HBD 3, PSA 151.14, QED 0.44
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: MPYBYEHRQXVCIP-ONEGZZNKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 444.36, ALogP 4.85, HBA 4, HBD 1, PSA 48.72, QED 0.55
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: ZMYOIZHRXABMFZ-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 481.43, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)CC(c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: GPPWBJRNTGJGNA-XGIJUFSJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro binding affinity for growth factor receptor bound protein 2 SH2 domain from human breast cancer cells
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 804.77, ALogP 3.21, HBA 6, HBD 8, PSA 245.45, QED 0.09
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: KKTITOSWJRVWOF-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 460.43, ALogP 5.32, HBA 4, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: QMKMSUCBVBINOY-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 530.24, ALogP 4.71, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: GGYTXJNZMFRSLX-OKOIUDDXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-2 receptor expressed on CHO cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 3148.61
Compound (SMILES): O=c1cc(-c2ccncc2)oc2c1ccc1ccccc12
InChIKey: LZCOBWKVDSSOBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)o1
InChIKey: OJNUJVDZJSIQQK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.23, ALogP 2.24, HBA 4, HBD 3, PSA 99.77, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: COWNEZLXLGOWIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving magnesium chelation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.83, ALogP 3.29, HBA 7, HBD 5, PSA 144.67, QED 0.43
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]nnc2c1Br
InChIKey: OMZYUVOATZSGJY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.71, ALogP 4.01, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21
InChIKey: BMYLMFASUBJXBU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.21, ALogP 0.97, HBA 3, HBD 1, PSA 74.11, QED 0.35
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of U-46,619-induced inositol phosphate accumulation at human Thromboxane A2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OC
InChIKey: PYERXGXDODWZDB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.46, ALogP 2.68, HBA 5, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65