lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2cc(-c3c(F)cccc3Cl)no2)cnn1C1CCNCC1
InChIKey: PVEBSIDPZPWPTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.82, ALogP 4.23, HBA 5, HBD 1, PSA 55.88, QED 0.76
Compound (SMILES): Fc1ccc(Cl)c(-c2cc(-c3cnn(C4CCNCC4)c3)on2)c1
InChIKey: ILAAZNZHDZLQCQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.79, ALogP 3.92, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): Fc1ccc(-c2cc(-c3cnn(C4CCNCC4)c3)on2)c(Cl)c1
InChIKey: GRTMAMUATTYINL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.79, ALogP 3.92, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): CCn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1(F)CCNCC1
InChIKey: MKXCECHNTLUQPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.84, ALogP 4.57, HBA 5, HBD 1, PSA 55.88, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)NCCc2ccc(C3=NCCN3)cc2)cc1
InChIKey: ROUDJZMKYQIIJM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-bradykinin from human recombinant bradykinin B1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 516.67, ALogP 3.38, HBA 5, HBD 2, PSA 90.87, QED 0.48
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGPSPVFDWHSGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1
InChIKey: YSEMBYWAAKOCKW-JOBJLJCHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 292.33, ALogP 3.93, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)CCCN(C)C)ncn3)cccc2s1
InChIKey: OKOWXDOWGLCCIR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 558.59, ALogP 5.8, HBA 8, HBD 2, PSA 109.34, QED 0.27
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CCCN4)ncn3)cccc2s1
InChIKey: LCDJHHUERIUMFY-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.54, ALogP 5.21, HBA 8, HBD 3, PSA 118.13, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CCCN4CC(C)C)ncn3)cccc2s1
InChIKey: GYHAPTAGIQVJLR-QFIPXVFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 598.65, ALogP 6.58, HBA 8, HBD 2, PSA 109.34, QED 0.24
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@H]4CCCN4)ncn3)cccc2s1
InChIKey: LCDJHHUERIUMFY-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 542.54, ALogP 5.21, HBA 8, HBD 3, PSA 118.13, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@H]4CCCN4CC(C)C)ncn3)cccc2s1
InChIKey: GYHAPTAGIQVJLR-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 598.65, ALogP 6.58, HBA 8, HBD 2, PSA 109.34, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIKey: OIBRXGCFFJNTAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 505.38, ALogP 4.69, HBA 4, HBD 2, PSA 103.78, QED 0.52
Compound (SMILES): Cc1c(Cl)ccc2c1CN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)CC2
InChIKey: XGTAJDCAGLGDJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.41, ALogP 5, HBA 4, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(C)cccc43)c2)c(C(=O)O)c1
InChIKey: YEBXBTNDAOBSJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1
InChIKey: IJPGVCVMSQNPSN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 513.37, ALogP 4.9, HBA 5, HBD 2, PSA 105.47, QED 0.4
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc21
InChIKey: QAQYDEZWNNDIDK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length His-tagged human recombinant HDAC6 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.43, ALogP 2.53, HBA 4, HBD 2, PSA 82, QED 0.37
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: LCBCWRXFGAQTSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.65, ALogP 6.95, HBA 5, HBD 0, PSA 43.18, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIKey: ZJSYQEJWUQGGRQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.54, ALogP 4.24, HBA 6, HBD 0, PSA 46.42, QED 0.4
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCCC2)cc1
InChIKey: WBDLFFDMNWEVTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 416.5, ALogP 5.09, HBA 5, HBD 0, PSA 43.18, QED 0.39
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-n2c(-c3ccccn3)nc3cc(F)ccc32)cc1
InChIKey: OLAAQSCYHCAGCO-WOJBJXKFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 444.55, ALogP 5.87, HBA 5, HBD 0, PSA 43.18, QED 0.33
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIKey: IYRXOIVMTVJXOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.46, ALogP 2.27, HBA 7, HBD 0, PSA 102.95, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIKey: TWFVKEOACOYDTM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.54, ALogP 1.8, HBA 8, HBD 0, PSA 113.3, QED 0.48
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: LBZBNXJJDUYMAX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.45, ALogP 2.4, HBA 7, HBD 0, PSA 102.95, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: BMWORNCAWUYFMM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.53, ALogP 1.94, HBA 8, HBD 0, PSA 113.3, QED 0.46
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: CQZVJEKKNHOFNB-OAHLLOKOSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3179 nM (pChEMBL 5.5)
Descriptors: MW 321.38, ALogP 2.7, HBA 6, HBD 2, PSA 86.24, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1
InChIKey: HVSJYQNZDNYWFZ-CQSZACIVSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 339.4, ALogP 1.92, HBA 6, HBD 3, PSA 105.54, QED 0.64
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(CO)cc3)n2n1
InChIKey: WEPYENACHWSGDO-OAHLLOKOSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 326.4, ALogP 2.32, HBA 6, HBD 3, PSA 82.68, QED 0.65
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(CC#N)cc3)n2n1
InChIKey: DFSYTHBNIMVJFE-MRXNPFEDSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.41, ALogP 2.89, HBA 6, HBD 2, PSA 86.24, QED 0.72
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(N)cc3)n2n1
InChIKey: MTSRWGLEMVERFA-CQSZACIVSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 311.39, ALogP 2.41, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): COc1cccc2c1C(CN)c1ccccc1C2
InChIKey: MVQHAVPXHRGPMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor
Measurement: Ki = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 239.32, ALogP 2.69, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C(CN)c1ccccc1C2
InChIKey: UKAGNBPAZOMJAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor
Measurement: Ki = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 239.32, ALogP 2.69, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1cccc2c1Cc1ccccc1C2CN
InChIKey: ZJILWLYMMRQWLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 239.32, ALogP 2.69, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CCCc1ccc(-c2ccc3c4c([nH]c3c2F)-c2ccc(C(=O)O)cc2C4)cc1
InChIKey: UPXVSLNEPJUZQB-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.44, ALogP 6.2, HBA 1, HBD 2, PSA 53.09, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3c4c([nH]c3c2F)-c2ccc(C(=O)O)cc2C4)ccc1F
InChIKey: XUKQPLWMMZKKRI-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.37, ALogP 5.69, HBA 1, HBD 2, PSA 53.09, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc3c4c([nH]c3c2F)-c2ccc(C(N)=O)cc2C4)ccc1F
InChIKey: STMUBVGRMUFAPQ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 374.39, ALogP 5.09, HBA 1, HBD 2, PSA 58.88, QED 0.44
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2F)-c2ccc(C(=O)O)cc2C4(C)C)cc1
InChIKey: BKGSAVDMZHRMEN-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.52, ALogP 7.32, HBA 1, HBD 2, PSA 53.09, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIKey: QFZDAAWKUJFDSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.46, ALogP 4.26, HBA 4, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIKey: BXYSMNSGJFCWKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.6, ALogP 5.46, HBA 6, HBD 2, PSA 80.48, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIKey: IYHRWNVGGMWOQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 455.59, ALogP 5.62, HBA 6, HBD 2, PSA 84.14, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(CC(=O)NCCc1ccc(C3=NCCN3)cc1)N(S(=O)(=O)c1ccc(C)cc1)CC2
InChIKey: PRHQWTQLZYATIB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys-bradykinin from human recombinant bradykinin B1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 576.72, ALogP 3.4, HBA 7, HBD 2, PSA 109.33, QED 0.38
Compound (SMILES): Cc1cc(/C=C2\CC/C(=C\c3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O
InChIKey: OHSKJRMWVIVJCP-AYKLPDECSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.44, ALogP 5.16, HBA 3, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CCc1cc(/C=C2\CC/C(=C\c3cc(CC)c(O)c(CC)c3)C2=O)cc(CC)c1O
InChIKey: VMTCAWWXUQDLPT-DFEHQXHXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 404.55, ALogP 6.18, HBA 3, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@]4(C)CCCN4)ncn3)cccc2s1
InChIKey: RXZDTVAKCXFKIB-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 556.57, ALogP 5.6, HBA 8, HBD 3, PSA 118.13, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@]4(C)CCCN4CC(C)C)ncn3)cccc2s1
InChIKey: BEXYIRSMMSBHSQ-LJAQVGFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 612.68, ALogP 6.97, HBA 8, HBD 2, PSA 109.34, QED 0.22
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CCC(C)N4)ncn3)cccc2s1
InChIKey: DZXGELYJLDXQGH-RUINGEJQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 556.57, ALogP 5.6, HBA 8, HBD 3, PSA 118.13, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CCC(C)N4CC(C)C)ncn3)cccc2s1
InChIKey: QSMKDSHSYVNTOC-VXLWULRPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 612.68, ALogP 6.97, HBA 8, HBD 2, PSA 109.34, QED 0.22
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)C4CCC(C)(C)N4)ncn3)cccc2s1
InChIKey: UHELRRXJDGVWLF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 570.6, ALogP 5.99, HBA 8, HBD 3, PSA 118.13, QED 0.26
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1
InChIKey: MYZSZLVGIKQBME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(C)ccc43)c2)c(C(=O)O)c1
InChIKey: NLCREHFHCSVZKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(Cl)ccc43)c2)c(C(=O)O)c1
InChIKey: LQDCBONSFOEGGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1
InChIKey: DTNIANXGKLQTIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
InChIKey: SCAVCNGNYHPFKS-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 458.58, ALogP 5.97, HBA 5, HBD 0, PSA 43.18, QED 0.31
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCSC2)cc1
InChIKey: LKRTVYMJTLSROG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.54, ALogP 5, HBA 6, HBD 0, PSA 43.18, QED 0.38
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCCCCC2)cc1
InChIKey: QIVRFKXGHZMHEN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 444.55, ALogP 5.87, HBA 5, HBD 0, PSA 43.18, QED 0.33
Compound (SMILES): CN1CCCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIKey: BFUXPMGBMKKASW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 459.57, ALogP 4.63, HBA 6, HBD 0, PSA 46.42, QED 0.38
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIKey: UTBGLPKQRFEQNO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.45, ALogP 3.28, HBA 7, HBD 0, PSA 102.95, QED 0.48
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIKey: ZSYCJBVBJHXYQQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 482.43, ALogP 3.55, HBA 6, HBD 0, PSA 79.16, QED 0.38
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: FJPFCHXUQDXGEX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 482.43, ALogP 3.55, HBA 6, HBD 0, PSA 79.16, QED 0.38
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1
InChIKey: YAYKUINUDPHATJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.88, ALogP 3.46, HBA 7, HBD 0, PSA 92.05, QED 0.36
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1
InChIKey: ARTKECIZSLAWRG-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.41, ALogP 3.27, HBA 5, HBD 1, PSA 76.52, QED 0.58
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(CO)cc3)n2n1
InChIKey: KAFYZZHWPHLPIW-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 362.41, ALogP 3.66, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(N)cc3)n2n1
InChIKey: ONGUVAPLSLKNAV-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 347.4, ALogP 3.75, HBA 5, HBD 1, PSA 59.45, QED 0.57
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(CNCO)cc3)n2n1
InChIKey: ZVLMRJLLEXWJPA-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 391.45, ALogP 3.21, HBA 6, HBD 2, PSA 65.69, QED 0.47
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(C(=O)O)cc2S(=O)(=O)C4)cc1
InChIKey: JFRGHJKPPPGAGT-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.54, ALogP 5.83, HBA 3, HBD 2, PSA 87.23, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc3c4c([nH]c3c2F)-c2ccc(C(N)=O)cc2OC4)ccc1F
InChIKey: AFGFCWCJBHUVDU-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.39, ALogP 5.08, HBA 2, HBD 2, PSA 68.11, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc3c4c([nH]c3c2F)-c2ccc(C(N)=O)cc2COC4=O)ccc1F
InChIKey: PKSFDWIJHFKRGP-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.4, ALogP 4.86, HBA 3, HBD 2, PSA 85.18, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIKey: BGOWMSRXCRUANU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 2, PSA 74.49, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)cc2)no1
InChIKey: AYDNMGOXGPHORB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.39, ALogP 3.91, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)cc2)no1
InChIKey: MVATUTOLBFLJQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.53, ALogP 5.11, HBA 6, HBD 1, PSA 80.49, QED 0.45
Compound (SMILES): Cc1nc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)cc2)no1
InChIKey: KHFHEQXZOIBNQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.52, ALogP 5.27, HBA 6, HBD 1, PSA 84.15, QED 0.46
Compound (SMILES): CC(C)c1cc(/C=C2\CC/C(=C\c3cc(C(C)C)c(O)c(C(C)C)c3)C2=O)cc(C(C)C)c1O
InChIKey: YKVPDUWONPUOHW-ASIDMNOUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.66, ALogP 8.42, HBA 3, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(/C=C2\CC/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(C(C)(C)C)c1O
InChIKey: AWUSJMKLSWCCKF-DFEHQXHXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 516.77, ALogP 9.12, HBA 3, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)c4ccccn4)ncn3)cccc2s1
InChIKey: RKVAKQWDEYOSMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.52, ALogP 6.17, HBA 8, HBD 2, PSA 118.99, QED 0.26
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NCCN(C)C)ncn3)cccc2s1
InChIKey: HFWRMSCKUYGCLW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 517.54, ALogP 4.89, HBA 9, HBD 2, PSA 105.16, QED 0.34
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NCCCN(C)C)ncn3)cccc2s1
InChIKey: KMLVQXJCJNEFER-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 531.56, ALogP 5.28, HBA 9, HBD 2, PSA 105.16, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC[C@H]4CCCN4CC(C)C)ncn3)cccc2s1
InChIKey: OODDPMGIOVRMDS-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 584.67, ALogP 7.06, HBA 8, HBD 2, PSA 92.27, QED 0.22
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4N(C)C[C@@H]4CCCN4CC(C)C)ncn3)cccc2s1
InChIKey: JYMCZJUIPAODTN-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 598.7, ALogP 7.08, HBA 8, HBD 1, PSA 83.48, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(C)cc43)c2)c(C(=O)O)c1
InChIKey: PAVGCXGVGFDVPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c2)c(C(=O)O)c1
InChIKey: ATXPCFTUFHGWSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c2c1
InChIKey: JRLWCVYDISBEGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(C)c43)c2)c(C(=O)O)c1
InChIKey: FXLYHVGRUXFBDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: NCFNOILQWULHEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 478.57, ALogP 6.05, HBA 5, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2Cc3cccc4cccc(c34)C2)cc1
InChIKey: LCCSFQDTRXDOQO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 514.6, ALogP 7.16, HBA 5, HBD 0, PSA 43.18, QED 0.21
Compound (SMILES): OC1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIKey: LNKQLDXMYFJALH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.53, ALogP 4.45, HBA 6, HBD 1, PSA 63.41, QED 0.43
Compound (SMILES): COC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIKey: RMQURPVWFQWESL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.56, ALogP 4.88, HBA 7, HBD 0, PSA 69.48, QED 0.26
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: ZQGSEYJCECECSS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 499.88, ALogP 3.46, HBA 7, HBD 0, PSA 92.05, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: LZYCKSLPUOUELF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 497.54, ALogP 2.91, HBA 6, HBD 0, PSA 70.16, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: ZYXSSDCWHSHIPM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.57, ALogP 4.06, HBA 5, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZULMZWKMOGKZGW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.51, ALogP 3.86, HBA 5, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): CCCCOc1ccc(Nc2c(N(C)O)c(=O)c2=O)cc1
InChIKey: KRZAMXPIEOKUHM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 290.32, ALogP 2.03, HBA 6, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CCCCOc1ccc(Nc2c(N(O)Cc3ccccc3)c(=O)c2=O)cc1
InChIKey: SUYFTYUBDUXXHB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 366.42, ALogP 3.6, HBA 6, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CCCCOc1ccc(Nc2c(N(O)C(C)C)c(=O)c2=O)cc1
InChIKey: ITRNRXGBNQYRLT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.37, ALogP 2.81, HBA 6, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(Cn4ccnc4)cc3)n2n1
InChIKey: RNHNMERFKNNWMB-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 412.47, ALogP 4.42, HBA 6, HBD 0, PSA 51.25, QED 0.41
Compound (SMILES): C[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: WKYTULFBKFZAEJ-NSHDSACASA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.33, ALogP 2.06, HBA 6, HBD 2, PSA 86.24, QED 0.77
Compound (SMILES): C[C@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: WKYTULFBKFZAEJ-LLVKDONJSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.33, ALogP 2.06, HBA 6, HBD 2, PSA 86.24, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCCO)nn23)cc1
InChIKey: XVYSPMSWTPFOQQ-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 1.67, HBA 6, HBD 2, PSA 86.24, QED 0.76
Compound (SMILES): CCCCc1ccc(-c2ccc3cc(-c4ccc(C(=O)O)cc4)[nH]c3c2F)cc1
InChIKey: SVPPHEHZHDZTHC-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 387.45, ALogP 6.68, HBA 1, HBD 2, PSA 53.09, QED 0.39
Compound (SMILES): CCCCc1ccc(-c2ccc3cc(-c4ccc(C(N)=O)cc4)[nH]c3c2F)cc1
InChIKey: ZAJCCDFECOKJGQ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.47, ALogP 6.08, HBA 1, HBD 2, PSA 58.88, QED 0.41
Compound (SMILES): CCCCc1ccc(-c2ccc3cc(-c4ccc(C(=O)O)c(O)c4)[nH]c3c2F)cc1
InChIKey: JRAZCAQUOJNFBP-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.45, ALogP 6.39, HBA 2, HBD 3, PSA 73.32, QED 0.35
Compound (SMILES): CCCCc1ccc(-c2ccc3c(C)c(-c4ccc(C(=O)O)c(O)c4)[nH]c3c2F)cc1
InChIKey: BDYIBXJRPKJJNK-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 417.48, ALogP 6.7, HBA 2, HBD 3, PSA 73.32, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cc2)no1
InChIKey: TXQQSEBGLCKSLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 481.6, ALogP 5.02, HBA 6, HBD 1, PSA 74.5, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1
InChIKey: UBVTVSINEVHYSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.42, ALogP 4.22, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1
InChIKey: NCEXHVFUAONAAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.56, ALogP 5.42, HBA 6, HBD 1, PSA 80.49, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)c(C)c2)o1
InChIKey: OBHNTFJGFUEQCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.55, ALogP 5.58, HBA 6, HBD 1, PSA 84.15, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 54.22 nM (pChEMBL 7.269999980926514)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCOCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: HTXVZFMUVDOMLN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 76.14 nM (pChEMBL 7.119999885559082)
Descriptors: MW 604.58, ALogP 2.14, HBA 11, HBD 0, PSA 138.09, QED 0.14
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53