lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccccc1)c1ccc(Cl)s1
InChIKey: MVQLNLQIJAXVKK-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.95, ALogP 3.87, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3cccc(NC(C)=O)c3)CC2)C(=O)N1
InChIKey: FWMHZWMPUWAUPL-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 613.66, ALogP 4.04, HBA 7, HBD 3, PSA 129.31, QED 0.27
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN(CC)CC)cc3nc2c1
InChIKey: OZPBMVWVOOUJFN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 479.63, ALogP 4.43, HBA 6, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): CCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: IIHXPVAHXKBRBL-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc3c(O)c4cc(NC(=O)CCN5CCC(C)CC5)ccc4nc3c2)CC1
InChIKey: NOAZIOPKCYIHHC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.7, ALogP 5.21, HBA 6, HBD 3, PSA 97.8, QED 0.35
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: SWVBRNFIKZGFGD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 475.59, ALogP 3.94, HBA 6, HBD 3, PSA 97.8, QED 0.43
Compound (SMILES): CN1CCC(C2CNc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: ZOXWMXLYVITJIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.44, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(N(C)C)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UXRUDXZNSIAVNZ-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 439.52, ALogP 5.3, HBA 6, HBD 3, PSA 95.07, QED 0.38
Compound (SMILES): CC(=O)NC1Cc2ccc(S(=O)(=O)O)cc2C1.O
InChIKey: QPSIRRUMXKUUFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 255.29, ALogP 0.54, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): NC1Cc2ccc(S(=O)(=O)O)cc2C1
InChIKey: NVRZETXANFNFEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 213.26, ALogP 0.36, HBA 3, HBD 2, PSA 80.39, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)[C@@H](CO)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIKey: DRHWYFJXRFFHKI-CYBMUJFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.91, ALogP 1.8, HBA 6, HBD 3, PSA 107.97, QED 0.64
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(Cl)cc1Cl
InChIKey: RKFICNZDWSKKRL-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 261.06, ALogP 2.22, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIKey: CAINJQZABOHLSW-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.99, ALogP 3.86, HBA 5, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CC[C@H](N3C(=O)CCC3=O)CC2)CC1
InChIKey: FQRMBGDWYAVSBX-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace the radioligand [3H]-OH-DPAT from binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 371.48, ALogP 2.28, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C/C=C\CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: UTHGTZIOOOGGBI-SREVYHEPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace the radioligand [3H]-OH-DPAT from binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 391.47, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cl)c1Cl
InChIKey: ULJWKEWRQXXYJV-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 261.06, ALogP 2.22, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1F
InChIKey: XWLTWDLBAOMBJP-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 210.16, ALogP 1.05, HBA 3, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)CC(=O)C(=O)O
InChIKey: AVVYWVLNDGDANA-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 206.2, ALogP 1.22, HBA 3, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Cl)c1
InChIKey: OGKORXSMGAWLDU-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 226.62, ALogP 1.57, HBA 3, HBD 1, PSA 71.44, QED 0.48
Compound (SMILES): CC1CCCCN1CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCCC4C)cc3nc2c1
InChIKey: KKSPEFAKHLFRKN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 531.7, ALogP 5.5, HBA 6, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): COC(=O)C1=C(c2ccc(Br)cc2)CC2CCC1S2
InChIKey: JIRFQBTTXOAYCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.25, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(I)cc2)CC2CCC1S2
InChIKey: FSVIUGSBUWZZTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 386.25, ALogP 3.89, HBA 3, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc3c(O)c4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2)CC1
InChIKey: JNIWLUAMXOOFPV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 531.7, ALogP 5.21, HBA 6, HBD 3, PSA 97.8, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N=C=S)cc2)s1
InChIKey: BHGXZDRFYWOZFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 377.45, ALogP 0.72, HBA 9, HBD 2, PSA 144.47, QED 0.58
Compound (SMILES): CCCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: FTSCEGKYKXESFF-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1.O
InChIKey: PDUBFENSAQCWOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.85, ALogP 1.89, HBA 4, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): CN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: BLXNRVGVWKPHCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.4, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CN1CCC(n2ncc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: UFYXGIYTVOXGRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 352.41, ALogP 3.69, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: SPYAHPCGCDDALM-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 430.9, ALogP 5.89, HBA 5, HBD 3, PSA 91.83, QED 0.37
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(-n2ccccc2=O)cc1
InChIKey: XPAHBZCRFFKYLP-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.96, ALogP 4.34, HBA 5, HBD 2, PSA 80.2, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)cc(F)c1F)C2
InChIKey: SPFRHZQUYVRDKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.34, ALogP 1.79, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(C/C=C\CN2C(=O)CCC2=O)CC1
InChIKey: LPHGHPDNMQWAKP-PLNGDYQASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace the radioligand [3H]-OH-DPAT from binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.43, ALogP 1.52, HBA 5, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2CN2C(=O)CCC2=O)CC1
InChIKey: YGATWCJDWYBBLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace the radioligand [3H]-OH-DPAT from binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.49, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: QQUUAWAFTCCWOQ-CQSZACIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.93, ALogP 3.22, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)[C@@H](C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIKey: XFAZCCFEUBGDTE-GFCCVEGCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.91, ALogP 2.83, HBA 5, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(Cl)cc1
InChIKey: REKRWOUHJMMFBQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.62, ALogP 1.57, HBA 3, HBD 1, PSA 71.44, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: UTHGTZIOOOGGBI-VOTSOKGWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace the radioligand [3H]-OH-DPAT from binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.47, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(Oc2ccccc2)c1
InChIKey: RSLTYLKWAOZHJA-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 284.27, ALogP 2.71, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc(Cl)ccc1Cl
InChIKey: JRIREDAFXDUQTI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.06, ALogP 2.22, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NHQPPCOWPBXWBJ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 284.27, ALogP 2.71, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): CCC1CCCCN1CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCCC4CC)cc3nc2c1
InChIKey: GJXFTFVATBYQAI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 559.76, ALogP 6.28, HBA 6, HBD 3, PSA 97.8, QED 0.25
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1S2
InChIKey: FLHXBXVOIUXMRL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.35, ALogP 3.42, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CC2CCC1S2
InChIKey: SMRDMANDQOCEMF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.8, ALogP 3.93, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C(CCN1CCC(O)CC1)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCC(O)CC4)ccc3nc2c1
InChIKey: ALJIHEDQQKQVAW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.65, ALogP 2.66, HBA 8, HBD 5, PSA 138.26, QED 0.28
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1Cl
InChIKey: BLWCAZYQFBZYOK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 226.62, ALogP 1.57, HBA 3, HBD 1, PSA 71.44, QED 0.48
Compound (SMILES): CN1CCC(N2CCc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: RKMQUAXCYSFRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.44, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CN1CCC(N2CCOc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: ZSGQFGGURANEFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.44, ALogP 3.37, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCCCC(CCCC)C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: PZMNZELZNFVQAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 366.53, ALogP 2.91, HBA 3, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C2
InChIKey: DTWDCDSAKWSSGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 406.33, ALogP 1.93, HBA 3, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(Cl)cc5Cl)n4)C[C@@H]3C)ccc2s1
InChIKey: PLGJMSIIMZDAQM-MAUKXSAKSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 548.5, ALogP 4.91, HBA 9, HBD 1, PSA 87.75, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)NCCN2CCCC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NUZXYWIRCCEMEG-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 417.52, ALogP 3.81, HBA 6, HBD 3, PSA 95.07, QED 0.54
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: IMRMDLZGICUAAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: ZJKUSSXXGFPAIZ-CQSZACIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.93, ALogP 2.46, HBA 6, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: AXKCFTNCUWYHCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace the radioligand [3H]-OH-DPAT from binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.53, ALogP 3.81, HBA 5, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: AXNTTXXIDSQHMK-OAHLLOKOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 449.96, ALogP 3.61, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(-c2ccccc2)c1
InChIKey: RBUSCVCLCFESHS-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 268.27, ALogP 2.58, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): COc1ccc(-c2cccc(C(=O)CC(=O)C(=O)O)c2)cc1
InChIKey: NTSYJUZCHNZNPX-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.29, ALogP 2.59, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): O=C(CCN1CCC(O)CC1)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCC(O)CC4)cc3nc2c1
InChIKey: BYVQQPJORNGETP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 535.65, ALogP 2.66, HBA 8, HBD 5, PSA 138.26, QED 0.28
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1S2
InChIKey: HLHMTIRJTBORDU-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 260.36, ALogP 3.28, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CN1CCC(n2ccc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: DKDSMUOEMDNPTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.42, ALogP 4.3, HBA 3, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: VEYVECZRBNJMJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.61, ALogP 0.25, HBA 9, HBD 4, PSA 159.74, QED 0.25
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(Cl)c1
InChIKey: JNRKPCGSGPAKRR-CYBMUJFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.35, ALogP 2.8, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: YZCHKGKISUDFKB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 399.8, ALogP 3.81, HBA 4, HBD 1, PSA 61.36, QED 0.83
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: OQPLYXBPXWMQLM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 13602 nM (pChEMBL 4.869999885559082)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2)C(C)C)CSC1(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: QIYZSNGTDPTWKA-ZUBKMQHWSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibitory binding affinity towards synthesized human T-cell leukemia virus type I (HTLV-1) protease
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1030.28
Compound (SMILES): CC(C)=NOC[C@@H]1CCCN1C
InChIKey: XHBRUUSJRCHUBZ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CC2CCC1O2
InChIKey: BTJIDHHCKXJAMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 278.74, ALogP 3.22, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1
InChIKey: MEEFIYQTDXEJPE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.36, ALogP 3.04, HBA 5, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: IKALVLPAIVXDBO-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 466.58, ALogP 3.66, HBA 6, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): NC(=O)OP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: ZZRCKSSPGJOTEE-UHFFFAOYSA-L
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA IV
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 141.02, ALogP -0.83, HBA 3, HBD 3, PSA 109.85, QED 0.41
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCCCC4)cc3c(O)c2c1
InChIKey: IDUUHJZJFNJEON-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 503.65, ALogP 4.72, HBA 6, HBD 3, PSA 97.8, QED 0.38
Compound (SMILES): COC(=O)C1=C(c2ccc(Br)cc2)CC2CCC1O2
InChIKey: OFBWJOISMRTYCR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.19, ALogP 3.33, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C)cc2C(=O)c2ccc(C)cc2)cc1
InChIKey: QVZAYUPDQCYYHT-UHFFFAOYSA-N
Target: Acidic phospholipase A2 EC-I (SINGLE PROTEIN), Echis carinatus
UniProt: Q7T3S7
Assay: In vitro inhibitory concentration against phospholipase A2 of Echis carinatus venom
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 344.41, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)C(F)(F)F)CC2
InChIKey: UKPHDLTXSLDYCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.5, ALogP 5.91, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CC(=O)N1CCc2c(ccc3c2CCO3)C1CC(c1ccccc1)c1ccccc1
InChIKey: UFZQMJKTPUCLBF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP 5.29, HBA 2, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCN(/N=C(\S)Nc2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)CC1
InChIKey: ZDNCDNWZGWFVKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.63, ALogP -0.15, HBA 10, HBD 4, PSA 162.98, QED 0.24
Compound (SMILES): O=C1c2ccc(O)cc2CCC1Cc1ccc(O)cc1
InChIKey: FEUVSYIDCDSZQO-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.31, ALogP 3.09, HBA 3, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: KORCTUWODUQVTH-UKTHLTGXSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 266.3, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COc1cc2c(cc1Br)CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIKey: YVSYOUFSYLMGEO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 464.4, ALogP 6.13, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCOC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: LHLUIQHWPRSJDS-OAHLLOKOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.96, ALogP 2.85, HBA 6, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: LTXKLPPWYOFXIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory concentration required to inhibit Abl tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.52, ALogP 5.3, HBA 6, HBD 3, PSA 95.07, QED 0.38
Compound (SMILES): C/C=N\OC[C@@H]1CCCN1C
InChIKey: QTLXSRJGECVFKB-CLJBBPMWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 156.23, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
InChIKey: WYDILNKRHWKIGY-CYBMUJFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.9, ALogP 3.17, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CC[C@H](N3C(=O)c4ccccc4C3=O)CC2)CC1
InChIKey: OZMAVRLBUFUUJL-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace the radioligand [3H]-OH-DPAT from binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.53, ALogP 3.42, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1O2
InChIKey: WCWYQSBRFMSVQV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.56, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)s1
InChIKey: UAWFPNAVZNTVLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 507.65, ALogP 0.02, HBA 10, HBD 4, PSA 168.97, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)c1ccccc1)CC2
InChIKey: PAVLPPHVNYXWPF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.6, ALogP 6.67, HBA 3, HBD 0, PSA 38.77, QED 0.3
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCCC4)cc3c(O)c2c1
InChIKey: ZHGPGIWKJBAJMP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 475.59, ALogP 3.94, HBA 6, HBD 3, PSA 97.8, QED 0.43
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1O2
InChIKey: AQYGKZKOQFVRAD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.28, ALogP 2.7, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4F)cc23)CC1
InChIKey: XMLPQEYFKNHQHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Stimulation of [35S]GTP-gamma-S, binding to cloned human 5-hydroxytryptamine 1F receptor expressed in Mouse LM(tk-) cells
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 371.39, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): COc1ccc2c(c1OC)CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIKey: QSKLABQGWXYTGC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.53, ALogP 5.37, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CC(=O)N1CCc2cc(F)ccc2C1CC(c1ccccc1)c1ccccc1
InChIKey: UQSGYEARJITZTQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.47, ALogP 5.49, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/N3CCOCC3)cc2)s1
InChIKey: VATZWJYBMQBVKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.59, ALogP -0.07, HBA 10, HBD 4, PSA 168.97, QED 0.25
Compound (SMILES): CN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4Cl)cc23)CC1
InChIKey: KVIHIAIJXYTYLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Stimulation of [35S]GTP-gamma-S, binding to cloned human 5-hydroxytryptamine 1F receptor expressed in Mouse LM(tk-) cells
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.84, ALogP 4.68, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
InChIKey: OBUFHQNBOLWWGU-CYBMUJFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.9, ALogP 2.29, HBA 6, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): CCN(CC)c1cccc(NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1
InChIKey: YCDIUFZXJOHIGE-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.58, ALogP 6.08, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: ZABMJCWHCROXPR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.59, ALogP 6.15, HBA 3, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIKey: QECLEPJOSVQLRW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.51, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12
InChIKey: ZHTQCPCDXKMMLU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1Cl
InChIKey: XHURXRSUVMLPLE-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 337.16, ALogP 3.89, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2nc3ccc(NC(=O)CCN(C)C)cc3c(O)c2c1
InChIKey: XJMSONLFELMGED-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.52, ALogP 2.87, HBA 6, HBD 3, PSA 97.8, QED 0.48
Compound (SMILES): COc1cc2c(c(OC)c1)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIKey: GDUUJQHYQZBCSG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.53, ALogP 5.37, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)CC1
InChIKey: NVGYMPKAWRBFSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 3262 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.87, ALogP 3.54, HBA 6, HBD 1, PSA 74.25, QED 0.7
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)CC2)c1
InChIKey: ZKHMNVBOQDVEMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.89, HBA 6, HBD 1, PSA 74.25, QED 0.75
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc(-c2ccccc2)ccc1Cl
InChIKey: DQUKQIILXHPNEG-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 302.71, ALogP 3.23, HBA 3, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCNCC3)cc2)s1
InChIKey: HWADPEMDUDRDOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 506.66, ALogP -0.41, HBA 10, HBD 5, PSA 171.77, QED 0.18
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3nncc4ccccc34)CC2)cc1
InChIKey: BFISGDFFUCMHHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 4.28, HBA 4, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1S2
InChIKey: XDVKKPZOVYWLDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.25, ALogP 4.59, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1S2
InChIKey: YFRZQRLMBALBGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.42, ALogP 4.43, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CN1CCC(N2CNc3ccc(NC(=O)c4c(F)cc(F)cc4F)cc32)CC1
InChIKey: BBYIBACYQLBDSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.41, ALogP 3.64, HBA 4, HBD 2, PSA 47.61, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: GVTIVFCBPRVRQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory concentration required to inhibit Abl tyrosine kinase
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 467.58, ALogP 6.08, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2ccc(O)c(O)c12
InChIKey: RVOUOPDWADMVBA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(O)ccc3oc2c1
InChIKey: BDBVOZGRVBXANN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 274.23, ALogP 2.07, HBA 6, HBD 3, PSA 100.13, QED 0.46
Compound (SMILES): CN1CCC(N2CNc3ccc(NC(=O)c4ccc(F)cc4Cl)cc32)CC1
InChIKey: HORYMJPSJIHJTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Stimulation of [35S]GTP-gamma-S, binding to cloned human 5-hydroxytryptamine 1F receptor expressed in Mouse LM(tk-) cells
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.87, ALogP 4.02, HBA 4, HBD 2, PSA 47.61, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3C)cc2C)cc1
InChIKey: VWAUJIOSZXJQCT-UHFFFAOYSA-N
Target: Acidic phospholipase A2 EC-I (SINGLE PROTEIN), Echis carinatus
UniProt: Q7T3S7
Assay: In vitro inhibitory concentration against phospholipase A2 of Echis carinatus venom
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 344.41, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BZPNVJGCQPADST-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nnc1Cl
InChIKey: FQHZIEOTTTUGIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.8, ALogP 3.69, HBA 5, HBD 1, PSA 70.59, QED 0.83
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc4cccnc34)cc2)[C@H]1C(=O)NO
InChIKey: CSQCYVHPHVXICP-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 471.54, ALogP 2.22, HBA 7, HBD 3, PSA 129.06, QED 0.37
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: WRLPDNULTKBYID-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.43, ALogP 4.4, HBA 5, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)[C@H](C)C1
InChIKey: MUTVLTYWFCZGMI-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.5, ALogP 3.83, HBA 4, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): COC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: LHCOFWFBZKDXFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.53, ALogP 5.59, HBA 4, HBD 0, PSA 48, QED 0.51