lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCOc2ccc(Cc3nc(C(=O)[C@H](CCCCN)NC(=O)OCc4ccccc4)no3)cc2)cc1
InChIKey: HURJRTPBYBBBCS-NDEPHWFRSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 572.66, ALogP 4.9, HBA 9, HBD 2, PSA 138.8, QED 0.14
Compound (SMILES): COc1cccc(CCOc2ccc(Cc3nc(C(=O)[C@H](CCCCN)NC(=O)OCc4ccccc4)no3)cc2)c1
InChIKey: BTBARYXICYZVDF-NDEPHWFRSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 572.66, ALogP 4.9, HBA 9, HBD 2, PSA 138.8, QED 0.14
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: KGKKCFGQNUZEKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.42, ALogP 5.54, HBA 4, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)(C)CC1
InChIKey: PSFCSJFDOABCBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 489.44, ALogP 5.93, HBA 4, HBD 0, PSA 42.01, QED 0.48
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2
InChIKey: SUPHGISSSNNOGO-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 348.37, ALogP 4.97, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC[C@@]12CCC(=O)C(C3CC3)=C1c1ccc3[nH]ncc3c1C2
InChIKey: IJPBFHTWSZYEKH-IBGZPJMESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 292.38, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.91
Compound (SMILES): COc1ccc(C2(C)CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: ODINENOTSWRONR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.43, ALogP 5.56, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): COc1ccc(C2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: MPCUXOCFSYGKRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.51, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): COc1cc2c(cc1Br)[C@H](C)[C@@H]1CNC[C@H]21
InChIKey: FSZFLFCDNDLXGV-BKDNQFJXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 282.18, ALogP 2.88, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCOc1cc2c(cc1Cl)[C@H](C)[C@@H]1CNC[C@H]21
InChIKey: HLNCOTOWVOPTNR-KPXOXKRLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 251.76, ALogP 3.16, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): C[C@H]1c2cc(Cl)c(O)cc2[C@H]2CNC[C@H]21
InChIKey: AYYKXTHVUZRSNH-JMOVZRAMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 223.7, ALogP 2.47, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): Cc1cc2c(cc1Cl)[C@H](C)[C@@H]1CNC[C@H]21
InChIKey: LARRGEXQHAFKNV-KPXOXKRLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 221.73, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CN(CCOc1ccccc1Sc1ccccc1)CC(=O)O
InChIKey: WWTBASXWJHFVNF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.41, ALogP 3.23, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): Fc1ccc(Cn2ccnc2)cc1
InChIKey: LOHJXVMUYVDWOW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 176.19, ALogP 2.07, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(Cn2ccnc2)cc1
InChIKey: RPLWYOLCHGTNSX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 192.65, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): CCN(CC)CCOc1ccccc1N1C(=O)/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: UILMFNDRRJKNPP-QCKNELIISA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 481.52, ALogP 6.23, HBA 4, HBD 0, PSA 45.14, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CCN5CCN(C)CC5)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: BQGPIRQVPRBUNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 601.54, ALogP 5.76, HBA 8, HBD 1, PSA 86.54, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN5CCN(C)CC5)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VVGAJRGGBSETMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 587.51, ALogP 5.72, HBA 8, HBD 1, PSA 86.54, QED 0.29
Compound (SMILES): CCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1C#Cc1cccc(CN(C)C)n1
InChIKey: VVOBMXWTLSJAEY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.46, ALogP 6.42, HBA 7, HBD 1, PSA 83.3, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)ccc23)c(Cl)cc1Cl
InChIKey: XPYKJCKARIHRRX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 502.41, ALogP 6.02, HBA 6, HBD 1, PSA 74.07, QED 0.34
Compound (SMILES): COc1cc(CNc2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
InChIKey: ASVMMHZVAVJSDS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.47, ALogP 4.16, HBA 6, HBD 3, PSA 94.84, QED 0.49
Compound (SMILES): CC[C@@]12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BCIVLSCOJWTHHI-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 266.34, ALogP 3.65, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2C
InChIKey: LKXSEJODFICBQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in MT4 cell line
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 352.37, ALogP 3.81, HBA 4, HBD 1, PSA 62.66, QED 0.78
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C(C)C)CC1
InChIKey: UXRQRZIFXJASNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 503.47, ALogP 6.18, HBA 4, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WWRSAUZXHNFXNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.41, ALogP 5.39, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): CC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
InChIKey: XZYKSPRADMGNHO-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 331.21, ALogP 3.98, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)(C)CC1
InChIKey: WREWYZJKMRIQMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 491.46, ALogP 6.02, HBA 4, HBD 0, PSA 42.01, QED 0.47
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C(C)C)CC1
InChIKey: VBEOBBGCDHWKJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 505.49, ALogP 6.27, HBA 4, HBD 0, PSA 42.01, QED 0.42
Compound (SMILES): COc1ccc(C2=CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: IVMHXRSBRWFJOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.39, ALogP 5.3, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1
InChIKey: QXOYAOAGWAQJLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.53, ALogP 4, HBA 5, HBD 0, PSA 51.24, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cl)[C@H]1CNC[C@H]1[C@H]2C
InChIKey: LKSWCKLOGNAERN-KPXOXKRLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 221.73, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Brc1ccc(Cn2ccnc2)cc1
InChIKey: MZJSYLIOMLCYIS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 237.1, ALogP 2.69, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): Ic1ccc(Cn2ccnc2)cc1
InChIKey: WZKZRSOWLZKJCL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 284.1, ALogP 2.54, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): Cc1ccc(Cn2ccnc2)cc1
InChIKey: DQXGQHAFADWCKG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1OCCN1CCCC1
InChIKey: IXDXPZGUAOSJTI-QCKNELIISA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.5, ALogP 5.98, HBA 4, HBD 0, PSA 45.14, QED 0.44
Compound (SMILES): CN(C)CCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: NHMZBFDXHUGWJQ-BYNJWEBRSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.46, ALogP 5.44, HBA 4, HBD 0, PSA 45.14, QED 0.5
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ncccc4CN(C)C)c(OC)cc23)c(Cl)cc1Cl
InChIKey: JRPGSCUIYZXWDT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 532.43, ALogP 6.03, HBA 7, HBD 1, PSA 83.3, QED 0.3
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: XMGHVSPHMWBXSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 347.42, ALogP 4.14, HBA 4, HBD 3, PSA 76.38, QED 0.59
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: LMZMJYFRBVPBFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.44, ALogP 4.15, HBA 5, HBD 3, PSA 85.61, QED 0.54
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(C(F)(F)F)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: LZNZFJIUOFWRID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 474.52, ALogP 5.25, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Br)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: PIHSAFOOPMCGOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.42, ALogP 5, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCC3CCCCC3)cc2)n1
InChIKey: IMSADWPVDZLBLE-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 548.68, ALogP 5.62, HBA 8, HBD 2, PSA 129.57, QED 0.18
Compound (SMILES): CCCC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
InChIKey: KUNWLKLDJSUPGT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 345.24, ALogP 4.37, HBA 2, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2(C)C
InChIKey: LIQPCMQDIBZBQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in MT4 cell line
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.39, ALogP 3.98, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): COc1ccc(N2CCC(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: ZSRLHNGSNTZMLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.51, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): COc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: OYIQCZLWRTXCFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 477.43, ALogP 5.56, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl
InChIKey: FINDBNMUHODKEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.97, ALogP 4.65, HBA 5, HBD 0, PSA 51.24, QED 0.58
Compound (SMILES): Cc1cc2c(cc1Br)[C@H]1CNC[C@H]1C2C
InChIKey: QGIJLBFEWYSEMA-DAPPQGSGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 266.18, ALogP 3.18, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC1c2cc(Cl)c(Cl)cc2[C@H]2CNC[C@@H]12
InChIKey: VRECLQQMMYLGAN-YNMRDIRWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 242.15, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(Cn2ccnc2)cc(C(F)(F)F)c1
InChIKey: XITLEILYHLIBPC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 294.2, ALogP 3.97, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): Fc1cc(F)cc(Cn2ccnc2)c1
InChIKey: HGEAQRQBZSYPGD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 194.18, ALogP 2.21, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Fc1ccc(Cn2ccnc2)cc1F
InChIKey: YOWSCWVTVGDNPQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 194.18, ALogP 2.21, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cc(CN(C)C)ccn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VZCDAZGPTQWPQE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 532.43, ALogP 6.03, HBA 7, HBD 1, PSA 83.3, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cncc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: QODMEQPQFDPNFK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.43, ALogP 6.03, HBA 7, HBD 1, PSA 83.3, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccncc2)cc1
InChIKey: PEKBCRRAUAKSES-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.93, HBA 4, HBD 3, PSA 80.04, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: AAXBXXDKDYKQMX-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.43, ALogP 5.43, HBA 4, HBD 3, PSA 76.38, QED 0.35
Compound (SMILES): COc1cc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
InChIKey: UHZNIUQYBFSJGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.47, ALogP 4.16, HBA 6, HBD 3, PSA 94.84, QED 0.49
Compound (SMILES): COc1ccc(N2CC=C(c3cccc(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: JRYQEJUKNHQEBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.94, ALogP 4.64, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: XROOERZAYLGFOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.94, ALogP 4.64, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3cccc(Cl)c3)cc2)n1
InChIKey: KLDNWEHWZPDGQL-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 577.08, ALogP 5.54, HBA 8, HBD 2, PSA 129.57, QED 0.14
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O
InChIKey: OMYDADTZOQJGJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in MT4 cell line
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.89, QED 0.76
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2OC
InChIKey: NBHQVSARENATMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in MT4 cell line
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.36, ALogP 3.39, HBA 5, HBD 1, PSA 71.89, QED 0.76
Compound (SMILES): COc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: SGMGFHKFLMAIER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.46, ALogP 5.81, HBA 4, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): COc1ccc(N2CCC(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1
InChIKey: VVRMNONXXCXQMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 4.09, HBA 5, HBD 0, PSA 51.24, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Br)C(C)[C@@H]1CNC[C@H]21
InChIKey: QMAORUZVLVMNEI-DAPPQGSGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 266.18, ALogP 3.18, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CCN(C)C)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: TXYGPOUTQYEZMU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 546.46, ALogP 6.07, HBA 7, HBD 1, PSA 83.3, QED 0.28
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BZRNRCHGRYJQEE-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.43, ALogP 4.44, HBA 5, HBD 3, PSA 110.29, QED 0.24
Compound (SMILES): COc1ccc(CNc2ccc(C(=O)Nc3ccccc3N)cn2)cc1
InChIKey: VPUMRUMGHVGEBF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.41, ALogP 3.54, HBA 5, HBD 3, PSA 89.27, QED 0.59
Compound (SMILES): CN(C)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: BLUWLPTXPARWEW-BYNJWEBRSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.46, ALogP 5.44, HBA 4, HBD 0, PSA 45.14, QED 0.5
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: XFISOJLRJCTUFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.97, ALogP 4.89, HBA 4, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): CCN(CC)CCCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: KDXOPJLFWJBVTG-HMZBKAONSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 495.55, ALogP 6.62, HBA 4, HBD 0, PSA 45.14, QED 0.31
Compound (SMILES): CCN(CC)CCCCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: CCKSFWNZIUGOIE-MUGXBBEHSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.57, ALogP 7.01, HBA 4, HBD 0, PSA 45.14, QED 0.28
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1)c1cc2ccccc2oc1=O
InChIKey: MYRKQWLSHLIPIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAOA
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.42, ALogP 4.4, HBA 6, HBD 2, PSA 118.62, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIKey: RKLPXECQOCWBLZ-PMACEKPBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAOB
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.47, ALogP 3.37, HBA 6, HBD 2, PSA 118.62, QED 0.45
Compound (SMILES): COC(=O)CCSC1c2c(c(O)c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1
InChIKey: GRGNESBXDOBYAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in MT4 cell line
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 456.5, ALogP 4.04, HBA 7, HBD 1, PSA 88.96, QED 0.54
Compound (SMILES): O=C1CC[C@@]2(CC3CC3)Cc3c(ccc4[nH]ncc34)C2=C1Br
InChIKey: XCDCBJRJZQLHEZ-GOSISDBHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.25, ALogP 4.37, HBA 2, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): COc1ccc(N2CCC(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl
InChIKey: GYUCHOAOLXQDQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.99, ALogP 4.74, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): C[C@H]1c2cc(Cl)ccc2[C@H]2CNC[C@H]21
InChIKey: JJOCQOJERGQSTR-CQFDHEJISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 207.7, ALogP 2.76, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CC1c2cc(F)ccc2[C@H]2CNC[C@@H]12
InChIKey: WNMYWPKNFVTVMC-FRJORHAFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 191.25, ALogP 2.25, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN(C)C)cn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZRZFICFXWBONCR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.43, ALogP 6.03, HBA 7, HBD 1, PSA 83.3, QED 0.3
Compound (SMILES): COc1ccc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: VTBPJARWNUWZDU-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.46, ALogP 4.54, HBA 4, HBD 3, PSA 76.38, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNc2ccccc2)cc1
InChIKey: PIAKRGUNXVVLPK-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 343.43, ALogP 4.53, HBA 3, HBD 3, PSA 67.15, QED 0.45
Compound (SMILES): COc1ccc(CCNc2ccc(C(=O)Nc3ccccc3N)cn2)cc1
InChIKey: YIEZALBXLNXYSW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.43, ALogP 3.58, HBA 5, HBD 3, PSA 89.27, QED 0.56
Compound (SMILES): COc1cc(CNc2ccc(C(=O)Nc3ccccc3N)cn2)cc(OC)c1OC
InChIKey: LAEIBZQXVYDLIO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.46, ALogP 3.55, HBA 7, HBD 3, PSA 107.73, QED 0.49
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(F)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: QZGXUSFBFQTKDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.96, ALogP 5.03, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): CCN(CC)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIKey: IQUAXGHQOLAFGK-QCKNELIISA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 481.52, ALogP 6.23, HBA 4, HBD 0, PSA 45.14, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCCc3ccccc3)cc2)n1
InChIKey: XFGNUWDPCXOWCB-NDEPHWFRSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 556.66, ALogP 5.28, HBA 8, HBD 2, PSA 129.57, QED 0.14
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCC(=O)O
InChIKey: VUSBYVLPNZQPMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in MT4 cell line
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 442.47, ALogP 3.95, HBA 6, HBD 2, PSA 99.96, QED 0.57
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)c(OCCN2CCCCC2)c1
InChIKey: UFKXLHSCSOWMHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.82, ALogP 6.03, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CC1c2ccc(F)cc2[C@H]2CNC[C@@H]12
InChIKey: GQXLGZHFSNXXBN-FRJORHAFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 3013 nM (pChEMBL 5.519999980926514)
Descriptors: MW 191.25, ALogP 2.25, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Cc1cccc2c1[C@H]1CNC[C@H]1C2C
InChIKey: ZNWTVKSPGXOFTC-WEBCLNCGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 187.29, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)[C@H]1CNC[C@H]1C2C
InChIKey: FXFVLTAAVCUFQB-COKTVNPCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 3313 nM (pChEMBL 5.480000019073486)
Descriptors: MW 187.29, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(C)[C@@H]1CNC[C@H]21
InChIKey: VPRCZXUCLMGRFJ-COKTVNPCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 187.29, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: OXTDXIFHYWJIOG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src dependent proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.43, ALogP 6.03, HBA 7, HBD 1, PSA 83.3, QED 0.3
Compound (SMILES): COc1cccc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c1
InChIKey: IPBDOKFYOORKDT-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 373.46, ALogP 4.54, HBA 4, HBD 3, PSA 76.38, QED 0.42
Compound (SMILES): COc1ccccc1NCc1ccc(/C=C/C(=O)Nc2ccccc2N)cc1
InChIKey: XTIGLCAWLHXHJR-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 373.46, ALogP 4.54, HBA 4, HBD 3, PSA 76.38, QED 0.42
Compound (SMILES): COc1ccc(CNc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: QKHSPOZLSODGTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.42, ALogP 4.14, HBA 4, HBD 3, PSA 76.38, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccc(C(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: UTFXJOLZTVTKET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.44, ALogP 4.15, HBA 5, HBD 3, PSA 85.61, QED 0.54
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(F)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: YOCKKGSQLPUMJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.52, ALogP 4.38, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(C)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: PQWXDMBISCIQQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.55, ALogP 4.54, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2cccc(OCCc3ccccc3)c2)n1
InChIKey: NBKPUWMVDOADNV-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 542.64, ALogP 4.89, HBA 8, HBD 2, PSA 129.57, QED 0.16
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)Cc3ccccc3C2)C(O)O1
InChIKey: WGXRRPITZPAKDK-AJZOCDQUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 473.49, ALogP 1.14, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: GHDIPGSUJPFGKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.43, ALogP 5.63, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1ccc(OC(F)(F)F)c(OCCN2CCCCC2)c1
InChIKey: OEQCBZMNIVNUIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 517.38, ALogP 6.28, HBA 4, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): Cc1cccc2c1C(C)[C@@H]1CNC[C@H]21
InChIKey: QXWBUZGTHPJGMR-CLGJWYQZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 3381 nM (pChEMBL 5.46999979019165)
Descriptors: MW 187.29, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COc1cc2c(cc1Cl)C(C)[C@@H]1CNC[C@H]21
InChIKey: LANLSVUKINPKJD-ZJVIIBSASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 237.73, ALogP 2.77, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Cc1cc2c(cc1Cl)[C@H]1CNC[C@H]1C2C
InChIKey: LKSWCKLOGNAERN-DAPPQGSGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 221.73, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Cc1cc2c(cc1Cl)C(C)[C@@H]1CNC[C@H]21
InChIKey: LARRGEXQHAFKNV-DAPPQGSGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 221.73, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/[C@@H]2CCc3ccccc32)c1O
InChIKey: KBXYSOITIKCKIT-OBMZUTLOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.43, ALogP 2.2, HBA 6, HBD 3, PSA 105.72, QED 0.64
Compound (SMILES): CCC(CC)/N=c1\c(O)c(O)\c1=N/c1cccc(C(=O)N(C)C)c1O
InChIKey: IIYATGKFFIGIDZ-AXPXABNXSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of chemotaxis of CHO cells expressing human CXCR2
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.4, ALogP 1.7, HBA 6, HBD 3, PSA 105.72, QED 0.77
Compound (SMILES): O=C(O)c1c[nH]c2c(C3CCCCC3)c(-c3ccccc3)nc-2c1
InChIKey: BUGGIIZKWKQFAM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.39, ALogP 4.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc1
InChIKey: JMZLISOHAMKGLQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.42, ALogP 4.92, HBA 4, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): COc1ccc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: YAGUDHLMPZODHX-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.48, ALogP 4.55, HBA 5, HBD 3, PSA 85.61, QED 0.38
Compound (SMILES): COc1cc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
InChIKey: MKDCAECTZDKFKX-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.51, ALogP 4.56, HBA 6, HBD 3, PSA 94.84, QED 0.34
Compound (SMILES): CCN(CC)C[C@@H](O)COc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: FDXFYSXCGJORLT-OAQRXKCOSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 511.54, ALogP 5.59, HBA 5, HBD 1, PSA 65.37, QED 0.41
Compound (SMILES): c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: UYWWLYCGNNCLKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2cccc(OCCCc3ccccc3)c2)n1
InChIKey: MRKGTCKCDREKNQ-NDEPHWFRSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 556.66, ALogP 5.28, HBA 8, HBD 2, PSA 129.57, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: DNTAGIKAURJNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.43, ALogP 5.34, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): COc1ccc(N2CCC(c3cccc(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: LKRQSZRVBOAONH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 428.96, ALogP 4.73, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: YPJXERWSOZSIOO-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 338.3, ALogP 4.33, HBA 2, HBD 1, PSA 45.75, QED 0.79
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)/C1=C/c1ccc(O)cc1
InChIKey: SXBULDIKCMKRBS-FOWTUZBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A549 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 308.34, ALogP 2.53, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CCNC(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O
InChIKey: HXRRYRNLTMPAEB-HHQODBOJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 351.36, ALogP 1.89, HBA 6, HBD 4, PSA 114.51, QED 0.57
Compound (SMILES): CC(C)/N=c1\c(O)c(O)\c1=N/c1cccc(C(=O)N(C)C)c1O
InChIKey: RFMVCJGCUOAXLY-WHYMJUELSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.35, ALogP 0.92, HBA 6, HBD 3, PSA 105.72, QED 0.78
Compound (SMILES): CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/C(C)(C)C)c1O
InChIKey: ITMVRNAVFXMQQQ-ZAORYEFMSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 331.37, ALogP 1.31, HBA 6, HBD 3, PSA 105.72, QED 0.77
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ncc(C(=O)O)cc21
InChIKey: UQTGLTMVDNGUDG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 405.5, ALogP 4.54, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2n1
InChIKey: SSMYMKJQSZGGAY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.39, ALogP 4.98, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CN(C)c1ccc(CNc2ccc(/C=C/C(=O)Nc3ccccc3N)cn2)cc1
InChIKey: NZOPUKCDUUUXJV-GXDHUFHOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.49, ALogP 3.99, HBA 5, HBD 3, PSA 83.28, QED 0.42
Compound (SMILES): COc1cc(N(C)Cc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
InChIKey: GKCPAHKDKQGDPA-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.54, ALogP 4.58, HBA 6, HBD 2, PSA 86.05, QED 0.37
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)=CCN1c1ccc(N2CCCC2)c(OCCN2CCCCC2)c1
InChIKey: NVZQFZXHIBKGBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 500.47, ALogP 5.89, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): CCN(CC)C[C@H](O)COc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: FDXFYSXCGJORLT-ORXNLJGLSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.54, ALogP 5.59, HBA 5, HBD 1, PSA 65.37, QED 0.41
Compound (SMILES): CCN(CC)COc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIKey: OQJHPFQMCCYJRI-BGABXYSRSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.49, ALogP 6.18, HBA 4, HBD 0, PSA 45.14, QED 0.39
Compound (SMILES): NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccccc2)n1
InChIKey: XKLNZLFHJUGPKG-SFHVURJKSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 408.46, ALogP 2.88, HBA 7, HBD 2, PSA 120.34, QED 0.49