lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)(c1ccc(NCC(=O)C(C)(C)C)c(C)c1)c1ccc(NCC(=O)C(C)(C)C)c(C)c1
InChIKey: MJCJZNBWYQMGKR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.72, ALogP 7.46, HBA 4, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): CCC(CC)(c1ccc(NCC(O)C(C)(C)C)c(C)c1)c1ccc(NCC(O)C(C)(C)C)c(C)c1
InChIKey: JCWZJZVTGUGXSB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.75, ALogP 7.05, HBA 4, HBD 4, PSA 64.52, QED 0.29
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIKey: CBNYIKBHZCSLNJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 612.54, ALogP 3.23, HBA 6, HBD 3, PSA 161.75, QED 0.25
Compound (SMILES): CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(NCCC(C)(C)O)c(C)c1
InChIKey: DRXQBXQHEJFWIA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.7, ALogP 6.56, HBA 4, HBD 4, PSA 64.52, QED 0.29
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: FZKPYRVHIKXMTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 625.57, ALogP 4.29, HBA 8, HBD 3, PSA 167.22, QED 0.19
Compound (SMILES): CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: LCMLIFNQTPEZII-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 467.69, ALogP 6.98, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR (unknown origin) by reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: DMCUZJAZGBRFBJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 457.66, ALogP 4.96, HBA 5, HBD 4, PSA 81.95, QED 0.38
Compound (SMILES): CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: YUHGPRDTZYLKEH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin D3 agonistic activity as effective dose for HL-60 monocytic cell differentiation
Measurement: ED50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.64, ALogP 5.17, HBA 5, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3ccc(C(F)(F)F)cn3)ccc2o1
InChIKey: SLJHHQVTTPPFTA-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 389.42, ALogP 5.62, HBA 4, HBD 1, PSA 41.3, QED 0.62
Compound (SMILES): CCC(CC)(c1ccc(O)c(C)c1)c1ccc(NCC(=O)C(C)(C)C)c(C)c1
InChIKey: DITSBKTVHHYDRT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.56, ALogP 6.14, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): Oc1ccc(-c2cc(Cl)c3cc(O)ccc3n2)cc1
InChIKey: MJJDANHWHHWHME-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(Cl)c2c1
InChIKey: BATCSWBRXVCEJI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 289.69, ALogP 4.11, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): Oc1ccc(-c2cc(Br)c3cc(O)ccc3n2)cc1
InChIKey: XRUZUCBHVAMRMC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 316.15, ALogP 4.08, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(Br)c2c1
InChIKey: AICOQICFGBXDBO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.14, ALogP 4.21, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): O=C(CNC1CC2CCCC1C2)N1CCC[C@H]1C(O)O
InChIKey: PVJXCUHDUBMQIG-SKQCGHHBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 282.38, ALogP 0.46, HBA 4, HBD 3, PSA 72.8, QED 0.65
Compound (SMILES): Oc1ccc(-c2ccc3c(Cl)c(O)ccc3n2)cc1
InChIKey: FGSBNIBNUVNBIW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): Oc1ccc(-c2ccc3c(Br)c(O)ccc3n2)cc1
InChIKey: BLXVDNNULRNBGB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 316.15, ALogP 4.08, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1
InChIKey: FBDANPRMCCLYRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards cloned Dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1N1CCN(C)CC1
InChIKey: OHBRURMYVYWCLY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards cloned Dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2CCF)cc1
InChIKey: FUDHASBGRVLGEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Tested for prostaglandin E2 production as a function of COX-2 inhibition using endotoxin-treated murine RAW 264.7 macrophages
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.38, ALogP 3.17, HBA 4, HBD 1, PSA 86.19, QED 0.77
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIKey: KKULHWAGAYCAAF-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 616.76, ALogP 3.95, HBA 8, HBD 2, PSA 101.6, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCC[N+]1(C)CCC(C2CCNCC2)CC1.[Cl-]
InChIKey: KWCGQPMVBRBAJR-UHFFFAOYSA-M
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.72, ALogP 6.93, HBA 1, HBD 1, PSA 12.03, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1N1CCN(C)CC1
InChIKey: PGAUZNVGTNAJSV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards cloned Dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): CCCCCOc1ccccc1C(O)CC#CCCCC(=O)OC
InChIKey: ZQRYAWVNSTVEIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 332.44, ALogP 4.03, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CCCCCOc1ncccc1C(O)CC#CCCCC(=O)OC
InChIKey: YEVFWPNBOURHOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.43, ALogP 3.42, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ncc2cccnc2c1O
InChIKey: AGPDHYVMIWYSBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 297.29, ALogP 2.4, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC1CCN(C(=O)C2CCCCC2)c2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: NUULIEKFIPBBLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 502.73, ALogP 6.08, HBA 5, HBD 0, PSA 39.68, QED 0.42
Compound (SMILES): CC(=O)N1CCC(C)c2cc(F)cc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: BETWUWMSXSUSED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 452.6, ALogP 4.66, HBA 5, HBD 0, PSA 39.68, QED 0.58
Compound (SMILES): O=C1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)NC(=O)N1
InChIKey: WFUUYLPFCWILPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.38, ALogP 1.68, HBA 6, HBD 4, PSA 133.31, QED 0.52
Compound (SMILES): CC(=O)N1CCC(C)c2c(C)ccc(CCN3CCN(c4noc5ccccc45)CC3)c21
InChIKey: ZEBDIAQRPDZLLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 432.57, ALogP 4.36, HBA 5, HBD 0, PSA 52.82, QED 0.61
Compound (SMILES): CC(=O)N1CCC(C)c2cc(Cl)cc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: GFDDZADQGGCPPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 469.05, ALogP 5.17, HBA 5, HBD 0, PSA 39.68, QED 0.53
Compound (SMILES): CN1C(=O)CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)N(C)C1=O
InChIKey: LGQWHMWVBRHRMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer for HIV-1 integrase
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 437.43, ALogP 2.36, HBA 6, HBD 2, PSA 115.73, QED 0.65
Compound (SMILES): CC(=O)N1CCC(C)c2cc(F)cc(CCN3CCN(c4noc5ccccc45)CC3)c21
InChIKey: DXQITHRANRYTGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 436.53, ALogP 4.19, HBA 5, HBD 0, PSA 52.82, QED 0.61
Compound (SMILES): CC(=O)N1CCC(c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: VCDWPVFNXMVFOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 496.68, ALogP 5.55, HBA 5, HBD 0, PSA 39.68, QED 0.36
Compound (SMILES): CC(=O)N1CCC(C)c2c(C)ccc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: WGKKVLJBBALZSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 448.64, ALogP 4.83, HBA 5, HBD 0, PSA 39.68, QED 0.57
Compound (SMILES): COc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)cc1
InChIKey: BKLYUVKUMMLBIJ-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38 at a concentration of 1.0 uM 
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 445.5, ALogP 4.44, HBA 7, HBD 1, PSA 88.08, QED 0.45
Compound (SMILES): COc1ccc(COC[C@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)cc1
InChIKey: BKLYUVKUMMLBIJ-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38 at a concentration of 1.0 uM 
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 445.5, ALogP 4.44, HBA 7, HBD 1, PSA 88.08, QED 0.45
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COCc2ccc(OC)cc2)CC3)n1
InChIKey: HYYRJELYMNIRGB-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38 at a concentration of 1.0 uM 
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 487.58, ALogP 5.68, HBA 7, HBD 1, PSA 74.09, QED 0.31
Compound (SMILES): O=C1CCc2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c2N1
InChIKey: KFURNDMKXUAAPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 392.53, ALogP 3.55, HBA 5, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: KSEHPHIHVMQGKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 406.56, ALogP 4.11, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](COCc2ccc(OC)cc2)CC3)n1
InChIKey: HYYRJELYMNIRGB-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38 at a concentration of 1.0 uM 
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.58, ALogP 5.68, HBA 7, HBD 1, PSA 74.09, QED 0.31
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CO)CC3)n1
InChIKey: AMLKAXKHAOGCFY-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38 at a concentration of 1.0 uM 
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.43, ALogP 3.45, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): Oc1ccc2nc(-c3cc(F)c(O)c(F)c3)cc(Br)c2c1
InChIKey: ARUPPRMAGGCRJE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 352.13, ALogP 4.35, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): C=Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: MPGOJACGGLDRIE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 263.3, ALogP 3.96, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): C=Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: ITPVBYCHHVQBJU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 281.29, ALogP 4.1, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4nsc5ccccc45)CC3)cc(F)cc21
InChIKey: AMUFJSCMOPQLMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 424.55, ALogP 4.25, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CC1Cc2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c2NC1=O
InChIKey: LADOJIGNBBJTQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 406.56, ALogP 3.79, HBA 5, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](CO)CC3)n1
InChIKey: AMLKAXKHAOGCFY-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38 at a concentration of 1.0 uM 
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.43, ALogP 3.45, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): CCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: WBYFNWHZLPPQST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha7 expressed in IMR32 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 241.34, ALogP 2.62, HBA 3, HBD 1, PSA 29.85, QED 0.88
Compound (SMILES): CCCCn1cnc2cc3c(cc21)C1CNCC3C1
InChIKey: SLRAKVICRDZWAA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha3-beta4 expressed in IMR32 cells using [3H]epibatidine
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 255.36, ALogP 3.01, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): CCc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: JHGHNHLKUJDBRE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.31, ALogP 3.88, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CCc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: NWNQLXSQYAFDTB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 283.3, ALogP 4.01, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): C#Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: LZRCWCHYOCKNED-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.28, ALogP 3.29, HBA 3, HBD 2, PSA 53.35, QED 0.66
Compound (SMILES): CC1CC(=O)N(C)c2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: XMEJLZITUOYZLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 420.58, ALogP 4.13, HBA 5, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): O=C1CC(c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c2N1
InChIKey: TWLLJXZOTXAUCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 468.63, ALogP 5.14, HBA 5, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): O=C(NCCCn1cnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccccc1
InChIKey: VLMWLALTUHMVKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibitory concentration against c-Jun N-terminal kinase 3 at a concentration of 1.0 uM 
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.46, ALogP 4.57, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): C#Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: AJYPSMBESAILOW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1309 nM (pChEMBL 5.880000114440918)
Descriptors: MW 279.27, ALogP 3.43, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): C#Cc1cc(-c2cc(F)c(O)c(F)c2)nc2ccc(O)cc12
InChIKey: KXSHCBMAMNWICM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 297.26, ALogP 3.57, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): N#Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: LGNJPIOPTLOFKV-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inhibition of human ERbeta
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 262.27, ALogP 3.18, HBA 4, HBD 2, PSA 77.14, QED 0.71
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4noc5ccccc45)CC3)cccc21
InChIKey: OFVHGFCSGSQSLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.49, ALogP 3.64, HBA 5, HBD 1, PSA 61.61, QED 0.74
Compound (SMILES): Clc1ccc2c(c1)C1CNCC2C1
InChIKey: KDZPPWGNKAHPOD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 193.68, ALogP 2.51, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): N#Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: ATMAXGYHJNCXIR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 280.26, ALogP 3.32, HBA 4, HBD 2, PSA 77.14, QED 0.72
Compound (SMILES): Cc1ccc(CCN2CCN(c3nsc4ccccc34)CC2)c2c1C(C)CC(=O)N2
InChIKey: JFLGKAWVPPPTKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 420.58, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4n[s+]([O-])c5ccccc45)CC3)cc(F)cc21
InChIKey: JRHZMBFEPWEZFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 440.54, ALogP 3.91, HBA 5, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): CC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: AWFTXLDMRIDPOO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 3138 nM (pChEMBL 5.5)
Descriptors: MW 279.3, ALogP 3.52, HBA 4, HBD 2, PSA 70.42, QED 0.7
Compound (SMILES): CC(=O)c1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: WADBCECIAMXRRD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 297.29, ALogP 3.65, HBA 4, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1cc(CCN2CCN(c3noc4ccccc34)CC2)c2c(c1)C(C)CC(=O)N2
InChIKey: ZCAJFFDMFGAKNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 404.51, ALogP 3.95, HBA 5, HBD 1, PSA 61.61, QED 0.71
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4nsc5ccccc45)CC3)cc(Cl)cc21
InChIKey: RBLPPBDKZLTTRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 441, ALogP 4.76, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(-c3ccccc3)c2c1
InChIKey: MYJNCCMUFZBCJX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 331.35, ALogP 5.12, HBA 3, HBD 2, PSA 53.35, QED 0.54
Compound (SMILES): COc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12
InChIKey: IOTUBGYZUXLZPC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 267.28, ALogP 3.32, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): CC1CC(=O)Nc2c(CCN3CCN(c4noc5ccccc45)CC3)cc(F)cc21
InChIKey: CMUNQMWNWMOYLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 408.48, ALogP 3.78, HBA 5, HBD 1, PSA 61.61, QED 0.71
Compound (SMILES): CC1(C)CCNc2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: RSVKEOVPNVXAOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 406.6, ALogP 4.75, HBA 5, HBD 1, PSA 31.4, QED 0.68
Compound (SMILES): CC(=O)c1ccc2c(c1)C1CNCC2C1
InChIKey: ASEWWVGXMJQYTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha3-beta4 expressed in IMR32 cells using [3H]epibatidine
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 201.27, ALogP 2.06, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)C1CNCC2C1
InChIKey: LZJKYCFNHCYHCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha3-beta4 expressed in IMR32 cells using [3H]epibatidine
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 184.24, ALogP 1.73, HBA 2, HBD 1, PSA 35.82, QED 0.67
Compound (SMILES): Fc1ccc2c(c1)C1CNCC2C1
InChIKey: HXLVTGLHDULKSB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha3-beta4 expressed in IMR32 cells using [3H]epibatidine
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 177.22, ALogP 2, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CC(O)c1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12
InChIKey: WPCYIVLSFLGULV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.3, ALogP 3.51, HBA 4, HBD 3, PSA 73.58, QED 0.68
Compound (SMILES): CC1(C)CCNc2c(CCN3CCN(c4nsc5ccccc45)CC3)cc(F)cc21
InChIKey: SWKDCCLYHAYMLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 424.59, ALogP 4.89, HBA 5, HBD 1, PSA 31.4, QED 0.65
Compound (SMILES): CC1CCN(C(=O)c2ccccc2)c2c(CCN3CCN(c4nsc5ccccc45)CC3)cccc21
InChIKey: QQARGOMNAXCOKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 496.68, ALogP 5.82, HBA 5, HBD 0, PSA 39.68, QED 0.35
Compound (SMILES): Fc1cc2c(cc1F)C1CNCC2C1
InChIKey: KMIROODCYQMZLK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha3-beta4 expressed in IMR32 cells using [3H]epibatidine
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 195.21, ALogP 2.14, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC(C)c1nc2cc3c(cc2o1)C1CNCC3C1
InChIKey: JHFTWXCZLKAESI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 242.32, ALogP 3.13, HBA 3, HBD 1, PSA 38.06, QED 0.83
Compound (SMILES): c1ccc(Cc2nc3cc4c(cc3o2)C2CNCC4C2)cc1
InChIKey: GJGPBQPYTQJXLG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 290.37, ALogP 3.59, HBA 3, HBD 1, PSA 38.06, QED 0.78
Compound (SMILES): CC(=O)N1CCC(C)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: GHUSLXGCIAVXOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 434.61, ALogP 4.52, HBA 5, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): COc1cccc(OC)c1CC(=O)N1CCC(C)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c21
InChIKey: HWPIJKYZIWLKPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 570.76, ALogP 5.76, HBA 7, HBD 0, PSA 58.14, QED 0.27
Compound (SMILES): COc1cccc(CC(=O)N2CCC(C)c3cccc(CCN4CCN(c5nsc6ccccc56)CC4)c32)c1
InChIKey: LHFSUAZTBWHHAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor expressed in 3T3 cells
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 540.73, ALogP 5.75, HBA 6, HBD 0, PSA 48.91, QED 0.3
Compound (SMILES): c1ccc(-c2cccc3c2C2CNCC3C2)cc1
InChIKey: WXTSGZNDVZORJW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 235.33, ALogP 3.53, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): O=C(c1nc(-c2c[nH]c3cc(Br)ccc23)c[nH]1)c1c[nH]c2cc(O)ccc12
InChIKey: YHGQVXFIJGWOFP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 421.25, ALogP 4.74, HBA 3, HBD 4, PSA 97.56, QED 0.32
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(Br)ccc4o3)cc2)cc1)C(=O)O
InChIKey: YHEMJEYZYLVDRO-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 571.45, ALogP 5.5, HBA 5, HBD 3, PSA 125.71, QED 0.26
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12
InChIKey: DCSURGDKZBMZEV-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 601.48, ALogP 5.51, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HHHAELOQIYTSIY-DEOSSOPVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against Aggrecanase 1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 615.5, ALogP 5.82, HBA 6, HBD 3, PSA 134.94, QED 0.22
Compound (SMILES): COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: GXOXVMQTJCQLGA-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 536.61, ALogP 5.06, HBA 6, HBD 3, PSA 134.94, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccc(Br)cc12
InChIKey: GXFNBOPPVZGKBI-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.48, ALogP 5.81, HBA 5, HBD 3, PSA 125.71, QED 0.24
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: QMJIUHKQZQSTQO-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 506.58, ALogP 5.05, HBA 5, HBD 3, PSA 125.71, QED 0.31
Compound (SMILES): CCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: LUACGTLZVKVKKY-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 520.61, ALogP 5.3, HBA 5, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4ccccc4c3-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: SKYVAYDFIWVHPU-LJAQVGFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.65, ALogP 6.41, HBA 5, HBD 3, PSA 125.71, QED 0.19
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: QMJIUHKQZQSTQO-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.58, ALogP 5.05, HBA 5, HBD 3, PSA 125.71, QED 0.31
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HHHAELOQIYTSIY-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 615.5, ALogP 5.82, HBA 6, HBD 3, PSA 134.94, QED 0.22
Compound (SMILES): COc1c(I)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: LSKSBHBGNRQEFN-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 662.5, ALogP 5.66, HBA 6, HBD 3, PSA 134.94, QED 0.2
Compound (SMILES): COc1c(Cl)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: IRPQGYYABIPNQJ-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 571.05, ALogP 5.71, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): COc1c(CO)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HAWUDCIVXQTNAF-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 566.63, ALogP 4.55, HBA 7, HBD 4, PSA 155.17, QED 0.22
Compound (SMILES): COc1c(C)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: PYNQNWZHEDOQHX-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 550.63, ALogP 5.37, HBA 6, HBD 3, PSA 134.94, QED 0.26
Compound (SMILES): COc1c(C#N)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: WXPUJRINFGPEGC-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 561.62, ALogP 4.93, HBA 7, HBD 3, PSA 158.73, QED 0.26
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OC
InChIKey: LRMGKWDRORXPRE-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 564.66, ALogP 5.62, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): CC(=O)c1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1O
InChIKey: XTRLBSLKNQZDBD-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 564.62, ALogP 4.96, HBA 7, HBD 4, PSA 163.01, QED 0.21
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1O
InChIKey: USIMDPVZFWUXPH-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.63, ALogP 5.32, HBA 6, HBD 4, PSA 145.94, QED 0.22
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OCc1ccccc1
InChIKey: RPOIZUWTBLHTNU-YTTGMZPUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 640.76, ALogP 7.19, HBA 6, HBD 3, PSA 134.94, QED 0.13
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OC(C)C
InChIKey: HOXYEQZQHOZJQN-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 592.71, ALogP 6.4, HBA 6, HBD 3, PSA 134.94, QED 0.18
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccc(Cl)c(OC(C)C)c12
InChIKey: FXZROVPZUUATHR-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against MMP-13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 599.11, ALogP 6.49, HBA 6, HBD 3, PSA 134.94, QED 0.19
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WHHAEBOHMHRZGW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 302.35, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIKey: KAATUXNTWXVJKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.3, ALogP 6.18, HBA 4, HBD 0, PSA 59.32, QED 0.53
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: JBKVEXAXVMNEDW-SMSRQLSASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor using radiolabeled NDP-MSH displacement
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 849.05, ALogP 2.47, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@@H](c2ccccc2)CC1
InChIKey: JBKVEXAXVMNEDW-CGRCDDJQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for cAMP accumulation mediated by human Melanocortin 1 receptor in HEK293 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 849.05, ALogP 2.47, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(OCC)cc2)CC1
InChIKey: IXBPYDICUDRBDG-BITBMUDFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor using radiolabeled NDP-MSH displacement
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 893.1, ALogP 2.86, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccc(O)cc2)CC1
InChIKey: SNFSRZVKXJPBQM-XYPXSHIHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for cAMP accumulation mediated by human Melanocortin 1 receptor in HEK293 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 865.05, ALogP 2.17, HBA 8, HBD 10, PSA 289.01, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2cccc(OC)c2)CC1
InChIKey: PVRLVOHGLYMZLN-GXFFPEOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for cAMP accumulation mediated by human Melanocortin 1 receptor in HEK293 cells
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 879.08, ALogP 2.47, HBA 8, HBD 9, PSA 278.01, QED 0.03
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: SQIYQDCUCZBAPA-PUJLGNJVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for cAMP accumulation mediated by human Melanocortin 1 receptor in HEK293 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 792, ALogP 3.35, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): O=C(c1nc(-c2c[nH]c3ccccc23)c[nH]1)c1c[nH]c2ccccc12
InChIKey: OBDUUEITYHUFCW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 326.36, ALogP 4.27, HBA 2, HBD 3, PSA 77.33, QED 0.43
Compound (SMILES): O=C(c1ncc(-c2c[nH]c3cc(Br)ccc23)[nH]1)c1c[nH]c2ccccc12
InChIKey: RMAWSNVDVKZXDX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL21(DE3) using PEP as substrate measured after 5 mins by LDH-coupled assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.26, ALogP 5.03, HBA 2, HBD 3, PSA 77.33, QED 0.37
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1
InChIKey: HSTFVUZEQVDZLE-NDEPHWFRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.6, ALogP 4.73, HBA 4, HBD 3, PSA 79.46, QED 0.29
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1
InChIKey: AILYNURCKULGFG-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human Cathepsin K at 37 degree C at pH 5.5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.57, ALogP 4.05, HBA 4, HBD 4, PSA 95.25, QED 0.26