lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: FGKNVWQWKFERAE-DGPALRBDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST2 receptor
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIKey: HBLIGSJPLIFUFI-BZFILIQBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST2 receptor
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 641.82, ALogP 5.57, HBA 4, HBD 4, PSA 120.32, QED 0.13
Compound (SMILES): O=C(O)c1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIKey: SQVFAGRJQCCLCB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): O=C(CCCCCCc1cccc(Cl)c1)c1ncc(-c2ccccn2)o1
InChIKey: AJTFTOJFTFVQHK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.86, ALogP 5.77, HBA 4, HBD 0, PSA 55.99, QED 0.36
Compound (SMILES): O=C(CCCCCCc1cccc(Cl)c1Cl)c1ncc(-c2ccccn2)o1
InChIKey: OOPSZFOFVBJXMF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 403.31, ALogP 6.42, HBA 4, HBD 0, PSA 55.99, QED 0.31
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: GOKPISPQPCIBMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 384.44, ALogP 5.13, HBA 5, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: ONDWZFFDWRKXKE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.44, ALogP 5.13, HBA 5, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: NPLDDPZWNXUZQF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.41, ALogP 5.34, HBA 5, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: SEFMBCXQEYFZNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 354.41, ALogP 5.22, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)c1nc2ncccc2o1
InChIKey: HEIXLGZCGUTTNY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 358.4, ALogP 4.62, HBA 5, HBD 0, PSA 65.22, QED 0.45
Compound (SMILES): O=C(CCCCOCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: YYMQHFDGNJKEDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 336.39, ALogP 4.31, HBA 5, HBD 0, PSA 65.22, QED 0.43
Compound (SMILES): CN(CCCCC(=O)c1ncc(-c2ccccn2)o1)Cc1ccccc1
InChIKey: KMWBCGYYQBQMCP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.43, ALogP 4.22, HBA 5, HBD 0, PSA 59.23, QED 0.43
Compound (SMILES): O=C(CCCCSCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: NLMGKBWZZZUXAF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.46, ALogP 5.02, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCC[S+]([O-])Cc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: YBEUSUFDLFUBLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.46, ALogP 4.04, HBA 5, HBD 0, PSA 79.05, QED 0.32
Compound (SMILES): O=C(CCCCS(=O)(=O)Cc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: IPHUIJQTUFWQFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 3.7, HBA 6, HBD 0, PSA 90.13, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\CCCN(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIKey: QYVUWSQNQVOUOT-OBGWFSINSA-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 calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.48, ALogP 4.97, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(Cc2cccn(-c3ccc4c(c3)OCCO4)c2=O)cc1
InChIKey: QFUOBTFYMHPBAO-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 375.47, ALogP 4.5, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: ONLUXUAFSOSYAG-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 calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 359.47, ALogP 6.17, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2ccnc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: IMSVQMAZICXWQC-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 calcium influx
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.46, ALogP 5.56, HBA 4, HBD 1, PSA 43.38, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cncc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: BEASIIHSNRSTND-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 calcium influx
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.46, ALogP 5.56, HBA 4, HBD 1, PSA 43.38, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ccn2)cc1
InChIKey: DNYGDIASPUKZHD-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 calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 5.56, HBA 4, HBD 1, PSA 43.38, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: BAFLKKRJUAFLJG-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 calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 5.56, HBA 4, HBD 1, PSA 43.38, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: VLTDPHWBZLQDBR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: CCSHHOSWJAFQQA-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2nccc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: BWPOBKXLTHYPNE-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2cnnc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: BFCQRTUYCVYKHS-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)cnn2)cc1
InChIKey: LOYOSFWQVCSZAX-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2cncc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: BJVNWCGYGFLIFA-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.45, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2ncnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: BRWGMRBEFSENTP-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.43, ALogP 4.35, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): CN(c1ccc2c(c1)OCCO2)c1cc(-c2ccc(C(C)(C)C)cc2)ncn1
InChIKey: MVDVGIXKGPAUIJ-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 acid-induced calcium influx
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.47, ALogP 4.98, HBA 5, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Oc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: YLZLCNQKKZEUTQ-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 acid-induced calcium influx
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 362.43, ALogP 5, HBA 5, HBD 0, PSA 53.47, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Sc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: FUTSXZNRPJHBQH-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 378.5, ALogP 5.36, HBA 5, HBD 0, PSA 44.24, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Cc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: JXVJBWRJQBMXHZ-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 4.8, HBA 4, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIKey: KOXDEKQHVGXXDD-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 acid-induced calcium influx
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.33, ALogP 4.68, HBA 5, HBD 1, PSA 56.27, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4cccnc4c3)ncn2)cc1
InChIKey: OSNBQAGGOQNXAP-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 acid-induced calcium influx
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 354.46, ALogP 5.73, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Nc3ccc4cccnc4c3)ncn2)cc1
InChIKey: BFZXCGOWJMWJHM-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 acid-induced calcium influx
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4cccnc4c3)ncn2)cc1
InChIKey: DZYBFXREOYZBSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCCF)cc2)c2cccc(C#N)c2)nc1
InChIKey: XIYPJXKEMLKFMD-HFZDXXHNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 489.59, ALogP 5.3, HBA 5, HBD 1, PSA 84.24, QED 0.4
Compound (SMILES): NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARJCBSRIPGJMAD-LLVKDONJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 1.9, HBA 6, HBD 3, PSA 131.34, QED 0.49
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)NO
InChIKey: SWOIHXOGQYPPNC-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 391.43, ALogP 1.84, HBA 7, HBD 4, PSA 153.97, QED 0.4
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO
InChIKey: BCLDMTLBRZOHBQ-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 3.56, HBA 7, HBD 3, PSA 138.44, QED 0.43
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(Cc2cccnc2)no1)NO
InChIKey: RVWAKNLWMSGWFK-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP 3.79, HBA 6, HBD 2, PSA 101.14, QED 0.51
Compound (SMILES): CC(C)(CO)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: AMIZSFRPEJZLFK-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.66, HBA 7, HBD 4, PSA 120.51, QED 0.34
Compound (SMILES): CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: NEGPFWDWNNSJRQ-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 388.49, ALogP 1.85, HBA 7, HBD 3, PSA 134.42, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCC(NCc2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)CC1
InChIKey: QDRXDXOBHKCANX-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.62, ALogP 2.31, HBA 8, HBD 3, PSA 137.66, QED 0.33
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO
InChIKey: JBPHFUSOSQRLMX-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.54, ALogP 2.92, HBA 8, HBD 3, PSA 151.49, QED 0.36
Compound (SMILES): CN(C)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: FRASWKFJOBLAQF-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.44, ALogP 2.5, HBA 6, HBD 2, PSA 108.56, QED 0.55
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(I)c2)n2cnnc2)cc1
InChIKey: UJWLAQADGSJAAI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in JEG3 cell membrane
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.29, ALogP 1.81, HBA 8, HBD 1, PSA 127.13, QED 0.52
Compound (SMILES): COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1OS(N)(=O)=O
InChIKey: WGOHCQJWHOBZSW-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in JEG3 cell membrane
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 400.42, ALogP 1.21, HBA 9, HBD 1, PSA 136.36, QED 0.62
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(C#N)c2)n2cnnc2)cc1
InChIKey: RFINSJAXRAPBSS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in JEG3 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.4, ALogP 1.07, HBA 9, HBD 1, PSA 150.92, QED 0.65
Compound (SMILES): COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OS(N)(=O)=O
InChIKey: CXTQIESZLJUKEL-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in JEG3 cell membrane
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 434.87, ALogP 1.86, HBA 9, HBD 1, PSA 136.36, QED 0.59
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(F)c(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: RCQQEWJTRSDEPH-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in JEG3 cell membrane
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 388.38, ALogP 1.34, HBA 8, HBD 1, PSA 127.13, QED 0.67
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Cl)c(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: FVAUUDOGAUSBJQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in JEG3 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.84, ALogP 1.86, HBA 8, HBD 1, PSA 127.13, QED 0.66
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Br)c(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: LQIZACJKBVFCOR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in JEG3 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.29, ALogP 1.96, HBA 8, HBD 1, PSA 127.13, QED 0.61
Compound (SMILES): COc1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1OS(N)(=O)=O
InChIKey: GTZUPBJZUMOMPV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in JEG3 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.42, ALogP 1.21, HBA 9, HBD 1, PSA 136.36, QED 0.62
Compound (SMILES): CC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: APRHUUXIKCFSHX-WJDWOHSUSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.27, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: XZTUSOXSLKTKJQ-CESUGQOBSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.52, ALogP 3.6, HBA 4, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CCOC(=O)c1noc([C@H](CCCc2ccccc2)CC(=O)NO)n1
InChIKey: ZPTQFUMRMHOLBG-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 347.37, ALogP 2.25, HBA 7, HBD 2, PSA 114.55, QED 0.41
Compound (SMILES): CCOC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: IRAYKKMZUQCZJL-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 353.42, ALogP 2.98, HBA 7, HBD 2, PSA 114.55, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 430.41, ALogP 5.52, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(C4=CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIKey: BPHBCIKYYUQAFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 434.44, ALogP 5.58, HBA 6, HBD 1, PSA 77, QED 0.58
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(C4CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIKey: KVKXOTNGUNPYBX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.46, ALogP 5.67, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCC(C(F)(F)F)CC4)ncn3)cccc2s1
InChIKey: DIEWRDPAJIXNPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.45, ALogP 4.62, HBA 7, HBD 1, PSA 80.24, QED 0.64
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCOCC4)ncn3)cccc2s1
InChIKey: IRKPFIFOQVJIQQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 371.42, ALogP 2.67, HBA 8, HBD 1, PSA 89.47, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCNCC4)ncn3)cccc2s1
InChIKey: FYZDHIIYNMCEHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 370.44, ALogP 2.25, HBA 8, HBD 2, PSA 92.27, QED 0.73
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)C)CC4)ncn3)cccc2s1
InChIKey: YTCGMVBBPLRWSC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 412.52, ALogP 3.37, HBA 8, HBD 1, PSA 83.48, QED 0.69
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)(C)C)CC4)ncn3)cccc2s1
InChIKey: RIQNVENJFCZQHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 426.55, ALogP 3.76, HBA 8, HBD 1, PSA 83.48, QED 0.68
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(C)(C)C)CC4)ncn3)cccc2s1
InChIKey: RRSWHVMRVMJCQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.57, ALogP 4.01, HBA 8, HBD 1, PSA 83.48, QED 0.64
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(F)(F)F)CC4)ncn3)cccc2s1
InChIKey: VGGWAAGNENKOKJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.46, ALogP 3.52, HBA 8, HBD 1, PSA 83.48, QED 0.63
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(c5ccccc5)CC4)ncn3)cccc2s1
InChIKey: QYUCXKIRDTVQCA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 446.54, ALogP 4.16, HBA 8, HBD 1, PSA 83.48, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(Cc5ccccc5)CC4)ncn3)cccc2s1
InChIKey: FNDZZTHNIWOHSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 460.56, ALogP 4.16, HBA 8, HBD 1, PSA 83.48, QED 0.46
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(CCc5ccccc5)CC4)ncn3)cccc2s1
InChIKey: FDUJRNBVBNVJON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 474.59, ALogP 4.2, HBA 8, HBD 1, PSA 83.48, QED 0.43
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccccc5)CC4)ncn3)cccc2s1
InChIKey: YAKTZLCCHRJSRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.59, ALogP 4.72, HBA 8, HBD 1, PSA 83.48, QED 0.43
Compound (SMILES): CCC(c1ccccc1)N1CCN(c2cc(Oc3cccc4sc(NC(C)=O)nc34)ncn2)CC1
InChIKey: GEOKCXJSXMIFSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 488.62, ALogP 5.11, HBA 8, HBD 1, PSA 83.48, QED 0.39
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncn3)cccc2s1
InChIKey: CQFSJGBTAKTFEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.66, ALogP 5.75, HBA 8, HBD 1, PSA 83.48, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)(C)c5ccccc5)CC4)ncn3)cccc2s1
InChIKey: KBQSSPLGZPUGGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 488.62, ALogP 4.89, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccccc5F)CC4)ncn3)cccc2s1
InChIKey: UXOPJAPVVDVYHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5cccc(F)c5)CC4)ncn3)cccc2s1
InChIKey: CBSJIXIPUARMRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccc(F)cc5)CC4)ncn3)cccc2s1
InChIKey: QUHZTEMPQQZPNB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)c5ccc(C(F)(F)F)cc5)CC4)ncn3)cccc2s1
InChIKey: NOJXMKSXBYQUOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 542.59, ALogP 5.74, HBA 8, HBD 1, PSA 83.48, QED 0.33
Compound (SMILES): COc1ccc(C(C)N2CCN(c3cc(Oc4cccc5sc(NC(C)=O)nc45)ncn3)CC2)cc1
InChIKey: NKQOQQQBQOCRAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.62, ALogP 4.73, HBA 9, HBD 1, PSA 92.71, QED 0.39
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)ncn3)cccc2s1
InChIKey: QUHZTEMPQQZPNB-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@@H](C)c5ccc(F)cc5)CC4)ncn3)cccc2s1
InChIKey: QUHZTEMPQQZPNB-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 expressed in CHO cells assessed as acid-induced Ca2+ influx
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.58, ALogP 4.86, HBA 8, HBD 1, PSA 83.48, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)OC([C@]3(O)[C@H](OC)O[C@H](OC)[C@H]3OC(C)=O)C[C@]21C
InChIKey: ZXOHNEDNMSDIEX-IFXTUMGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.59, ALogP 0.67, HBA 13, HBD 1, PSA 170.19, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)OC([C@]3(O)[C@@H](OC)O[C@@H](OC)[C@H]3OC(C)=O)C[C@]21C
InChIKey: ZXOHNEDNMSDIEX-UXMQSPJBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.59, ALogP 0.67, HBA 13, HBD 1, PSA 170.19, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C
InChIKey: LPLNKDACKRUXCO-WTRWFAFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 511.37, ALogP 3.76, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC(OC)OC3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-WYJONAJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3CCOC3)C[C@]21C
InChIKey: BZHHZFMVJDKCIW-WUOOOJDESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.5, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@](C)(CCC3CCOC3)[C@H](C(=O)O)CC[C@]21C
InChIKey: QHYAZYXYBWLSKF-QRHXQMMASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 2.62, HBA 7, HBD 1, PSA 116.2, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)OCC[C@]21C
InChIKey: SGHMLWDOBWPMLA-MVVMHDSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 1.67, HBA 7, HBD 0, PSA 95.97, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=NCCO3)C[C@]21C
InChIKey: BKBSFQXFZPSWSJ-XOKLNVNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 1.46, HBA 9, HBD 0, PSA 117.56, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4nc(C)no4)OC(=O)[C@H]3CC[C@]21C
InChIKey: ZSVADCKXEHDXBE-LDDXJQNCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.47, ALogP 2.1, HBA 10, HBD 0, PSA 134.89, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@@H]3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-HSONCTAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](OC)O[C@H]3OC)C[C@]21C
InChIKey: CCPPGQSOZMDHEU-UPXLQWKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.54, ALogP 1.94, HBA 10, HBD 0, PSA 123.66, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3C[C@@H](OC)O[C@@H]3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-RTUMYQEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3C[C@@H](OC)O[C@H]3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-NSPHMFEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-JAXLGGSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
InChIKey: HARGZZNYNSYSGJ-JTQLQIEISA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) using Dabcyl-KNSTLQSGLRKE-Edan as substrate after 60 mins by FRET analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: OMBOXYLBBHNWHL-YJNKXOJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccccc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WEUZYHQNGQDGAB-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ZPAUAFZKIQYYOJ-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 412.96, ALogP 6.34, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RUZFACWXYQTPTF-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 429.42, ALogP 6.85, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Br)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BEKJWERDBUYMAG-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc(Br)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DRLOWUSIOOIRRD-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc([N+](=O)[O-])cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: YTNASRCFNXLDGR-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WUFOGTRCLDMXRM-RYTRXMBJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: PQQIGLGAWBKHRP-NQAVQENRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425, ALogP 6.21, HBA 4, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4ccncc4c3)ncn2)cc1
InChIKey: WCEZPXMPFIVDBU-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4cnccc4c3)ncn2)cc1
InChIKey: ITOOUJYTHCCASB-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MQFVMWBVJNBDJG-CIBWYJFOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.86, ALogP 7.5, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: MRPLQNITIUKVEG-SMOZNVCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.02, ALogP 6.21, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1
InChIKey: IWJUZLMNKAYNPQ-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 392.54, ALogP 5.99, HBA 3, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)cc4)s2)N3C)cc1
InChIKey: CACJYDSRIOGEJW-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409, ALogP 6.51, HBA 3, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Br)cc4)s2)N3C)cc1
InChIKey: PCXXVJSJWKSKBZ-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 mins
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
InChIKey: PZHJZKURLFYNOX-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4ncccc4c3)ncn2)cc1
InChIKey: TVSCHYRBYCMUIH-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 acid-induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48