lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIKey: XARKKMOBDXIYEH-OMOCHNIRSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.51, ALogP 2.31, HBA 6, HBD 5, PSA 154.43, QED 0.17
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QOUARJFUWURIGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 580.37, ALogP 7.55, HBA 4, HBD 1, PSA 49.5, QED 0.31
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCc5ccccn5)c43)c2=O)cc1
InChIKey: HXMIBQAMESFQGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in 1321N1 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.56, ALogP 4.63, HBA 7, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: YCJKVWJHVBFZPH-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 560.66, ALogP 5.86, HBA 4, HBD 1, PSA 69.03, QED 0.5
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N)C4)C3)cc2)cc1
InChIKey: YOEXOUOHFZDLLB-PKTZIBPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.56, ALogP 3.22, HBA 3, HBD 1, PSA 69.88, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3ncccc3C)cc2)cc1
InChIKey: ACHPKRXTLZWRLG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 2585 nM (pChEMBL 5.590000152587891)
Descriptors: MW 302.38, ALogP 4.62, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: YUDHPRYIXBYFAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 289.34, ALogP 3.7, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: QABQAXWODIOTHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.35, ALogP 5.33, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CC(c3cccnc3)NC2=O)CC1
InChIKey: MODDEHGGCIZLAD-WKDCXCOVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 605.62, ALogP 4.09, HBA 5, HBD 2, PSA 110.24, QED 0.46
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N[C@@H](C)COC)C4)C3)cc2)cc1
InChIKey: AXCSPVHNCJTTKX-KWTBFXGESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.66, ALogP 3.88, HBA 4, HBD 1, PSA 65.12, QED 0.61
Compound (SMILES): CCN1C(N(C)C)=Nc2ccccc2C1CC(=O)NCc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UBFZYFFOQNFRPD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 1119.44 nM (pChEMBL 5.949999809265137)
Descriptors: MW 519.67, ALogP 4.43, HBA 6, HBD 2, PSA 94.11, QED 0.46
Compound (SMILES): O=C1c2cccc(-c3nc4ccccc4nc3O)c2CN1C1CCCC1
InChIKey: NCAKBPLCBZCYSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.4, ALogP 3.9, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3C(=N)N)cc2)cc1
InChIKey: OYJCXUJDIOXEPL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 372.47, ALogP 4.58, HBA 3, HBD 3, PSA 91.86, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](CCN)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: UNKRIVFTEBBFTP-BXTSTYNKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 559.73, ALogP 2.42, HBA 7, HBD 2, PSA 122.4, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](CC2CCCCC2)OC(=O)N[C@@H](C)CN2CC(C)(C)c3cc(F)ccc32)C[C@H](C)O1
InChIKey: IQJCKLGVPNRCKK-JJEXOMBSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 517.69, ALogP 5.01, HBA 5, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COCCN(C)C(=O)[C@H](CC1CCCCC1)OC(=O)N[C@@H](C)CN1CC(C)(C)c2cc(F)ccc21
InChIKey: BVUVFXYKXLUFDM-CYFREDJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 491.65, ALogP 4.48, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CCCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: LNKIYLPMEGNRBY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 361.53, ALogP 3.29, HBA 2, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@H](O)C4)cc3)cnc12
InChIKey: MZTLUQWQCIFDEZ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 533.59, ALogP 3.84, HBA 10, HBD 2, PSA 128.23, QED 0.34
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FFPLXOLVISJYSA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 425.53, ALogP 3.26, HBA 3, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1C
InChIKey: NOHYKQAGOKRKCR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 548.69, ALogP 7.23, HBA 4, HBD 3, PSA 82.7, QED 0.21
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C
InChIKey: CDLVRUWCUTVUDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 564.69, ALogP 7.36, HBA 5, HBD 3, PSA 91.93, QED 0.19
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(-c2cnc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2O)cc1
InChIKey: MHUDSSWPYCLMLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 544.54, ALogP 6.26, HBA 8, HBD 2, PSA 106.23, QED 0.26
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(C)c3)cc2)c(C(=O)O)n1C
InChIKey: ZYJSCAFPOOVDKY-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3C)cc2)c(C(=O)O)n1C
InChIKey: VRDVBFUJAXEECX-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.41, ALogP 4.8, HBA 3, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccn3)[nH]c2c1
InChIKey: VAOIEQWVQCEWJO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 320.39, ALogP 4.98, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): NC(N)=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: ZBEMHHMOLKBOBQ-KXJULSOVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 406.44, ALogP -6.49, HBA 10, HBD 10, PSA 280.22, QED 0.15
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N=C(N)N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O
InChIKey: SOBOASBOKGPTNI-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.44, ALogP -6.49, HBA 10, HBD 10, PSA 280.22, QED 0.15
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccc2c(c1)CCc1ccccc1-2
InChIKey: CRMROEJVKCZXPS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 5.18, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)N(CCOc1ccc(N(C)C(=O)c2ccc3c(c2)CCc2ccccc2-3)cc1)C(C)C
InChIKey: YHFYMWCEUXWZPF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 456.63, ALogP 6.23, HBA 3, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)OC)c1ccccc1
InChIKey: KNYJKOYEMDLHCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.36, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: VCUKKMIXURRDKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCCC5)C4)C3)s2)cc1
InChIKey: LOQGQTGDHJNCMM-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.71, ALogP 4.85, HBA 4, HBD 1, PSA 55.89, QED 0.62
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)cc2)cc1
InChIKey: LLYYRLDEEFEIGE-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.68, ALogP 4.03, HBA 4, HBD 1, PSA 65.12, QED 0.65
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-INIZCTEOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-MRXNPFEDSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCN1C(N2CCCCC2)=Nc2ccccc2C1CC(=O)NCc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: AAULUGZZFCAQJP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 559.74, ALogP 5.35, HBA 6, HBD 2, PSA 94.11, QED 0.39
Compound (SMILES): O=c1c2cccc(-c3nc4ccccc4nc3O)c2sn1C1CCCC1
InChIKey: IWNSRJDVPQNPCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.44, ALogP 4.49, HBA 6, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](CCC#N)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: SFXXPTJAVSRADD-IWVFXYMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 569.72, ALogP 3.38, HBA 7, HBD 1, PSA 120.17, QED 0.39
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: TVEYMJJVQHTJRY-JTSKRJEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.6, ALogP 4.47, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): O=C(NCC1CCNCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZQMNKAGVCNSSIW-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a probe such as dansyl, fluoracein, luciferase, green fluorescent protein or other reagent. The enzyme can be assayed by its hydration of EETs, its hydrolysis of an epoxide to give a colored product. The assays are normally carried out with a recombinant enzyme following affinity purification.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 291.44, ALogP 2.25, HBA 2, HBD 3, PSA 53.16, QED 0.75
Compound (SMILES): C[Si](C)(C)CCC(=O)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: KTDLQAYOOWUVHY-OEMAIJDKSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.61
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CNCC4CC4)cc3)cnc12
InChIKey: TUVAXWSWGJUIGN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.59, ALogP 4.77, HBA 9, HBD 2, PSA 116.79, QED 0.31
Compound (SMILES): COC(=O)CCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: KYFHALUTNPVGLD-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 405.54, ALogP 2.45, HBA 4, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): COC(=O)CCCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OIUCRKOQFFYWPU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 419.57, ALogP 2.84, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(-c2nnc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2O)cc1
InChIKey: IHADKCDCROVAKF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 545.53, ALogP 5.66, HBA 9, HBD 2, PSA 119.12, QED 0.28
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(OC)cc3)cc2)c(C(=O)O)n1C
InChIKey: LCLAOPHWWQRJEX-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(OC)c3)cc2)c(C(=O)O)n1C
InChIKey: RTLYHQVKSKQSSZ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: JXMRHSOBYAONNP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.42, ALogP 4.99, HBA 3, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1C1CCCCC1
InChIKey: QCAMZYGRBLGCMY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 475.02, ALogP 6.93, HBA 6, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCN1CCOCC1
InChIKey: QGGGRLPYOQYBBT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 506.03, ALogP 4.76, HBA 8, HBD 0, PSA 65.18, QED 0.34
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccc2oc3ccccc3c2c1
InChIKey: WNRIMBSROKHFCW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.48, ALogP 5.31, HBA 4, HBD 1, PSA 54.71, QED 0.48
Compound (SMILES): CC(C)N(CCOc1ccc(NC(=O)c2ccc3oc4ccccc4c3c2)cc1)C(C)C
InChIKey: BOANDWPXXZLMFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.55, ALogP 6.34, HBA 4, HBD 1, PSA 54.71, QED 0.35
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)O)c1ccccc1
InChIKey: XBMKRWIORLIFDX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.34, ALogP 4.65, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)NC)c1ccccc1
InChIKey: HYMGUTROAWALBA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.38, ALogP 4.31, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COC)c1ccccc1
InChIKey: RTQPHBRRDAKJST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.38, ALogP 5.21, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCc1ccccc1)c1ccccc1
InChIKey: DHVMIPXODCJNOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.48, ALogP 6.78, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CC(c3ccncc3)NC2=O)CC1
InChIKey: WWTGPTRYHIVKDU-WKDCXCOVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 605.62, ALogP 4.09, HBA 5, HBD 2, PSA 110.24, QED 0.46
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: QNYDUYVPWWZGBS-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 611.58, ALogP 7.16, HBA 5, HBD 3, PSA 92.6, QED 0.16
Compound (SMILES): CCN1C(N(C)C)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIKey: VCUHJGXHOPADEP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 24154.61 nM (pChEMBL 4.619999885559082)
Descriptors: MW 350.47, ALogP 3.32, HBA 4, HBD 1, PSA 47.94, QED 0.9
Compound (SMILES): O=C1CN(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)C(=O)N1
InChIKey: YDZHWPQHXAXFIG-QFIPXVFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 542.52, ALogP 2.48, HBA 5, HBD 2, PSA 114.42, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](CCCN)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: YNZTXXJJMMCOOY-IWVFXYMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 573.76, ALogP 2.81, HBA 7, HBD 2, PSA 122.4, QED 0.36
Compound (SMILES): Cn1c(N2CCCC2)nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21
InChIKey: NAVULPDUKBWACV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.98, ALogP 5.25, HBA 7, HBD 0, PSA 55.95, QED 0.37
Compound (SMILES): CCN1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ZHSUSCSBZVZJBY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 319.49, ALogP 2.99, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCCN1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: CWDYIGUDTPRRHK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.52, ALogP 3.38, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(CCC1CCCCC1)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: WWNBBZBNBMOXTE-MUMRKEEXSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 4, PSA 95.5, QED 0.41
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CNC(C)C)cc3)cnc12
InChIKey: FPAAVCQGCYUBJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 505.58, ALogP 4.77, HBA 9, HBD 2, PSA 116.79, QED 0.33
Compound (SMILES): COC(=O)c1ccccc1C(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ULNRRTUBUMKCQT-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.58, ALogP 3.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: PEYCHCSGUMBBLV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 453.58, ALogP 3.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(Cc2nc4cc(Cl)c(Cl)cc4[nH]2)C3C2CCN(CC3CC3)CC2)c1
InChIKey: WLEPXFAEZWYFFN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 570.57, ALogP 7.63, HBA 4, HBD 1, PSA 58.95, QED 0.26
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3OC)cc2)c(C(=O)O)n1C
InChIKey: BIFLCTAYAWDBGO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 1, PSA 75.25, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2Cl)cc1C
InChIKey: NXLQWOFWVPUYTQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.03, ALogP 6.22, HBA 4, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): Cc1c(-c2ccccn2)n(C2CCCCC2)c2ccc(C(=O)O)cc12
InChIKey: XWRLNQWTMFAFPT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 334.42, ALogP 5.22, HBA 3, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCN1CCCC1
InChIKey: GILGAAMNDOIHJG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.03, ALogP 5.52, HBA 7, HBD 0, PSA 55.95, QED 0.33
Compound (SMILES): COCCCn1c(C)nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21
InChIKey: LCICYNWPYXQFQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.98, ALogP 5.46, HBA 7, HBD 0, PSA 61.94, QED 0.31
Compound (SMILES): COc1cc(N2Cc3ccc(-c4ccccc4)cc3C2=O)ccc1OCCN(C(C)C)C(C)C
InChIKey: ICNMNEMPWXJFHE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.6, ALogP 6.02, HBA 4, HBD 0, PSA 42.01, QED 0.39
Compound (SMILES): CCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AHHXWYOHMGBGIR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.36, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CN(CC(=O)N(C)C)Cc1cnc2c(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cccc2c1
InChIKey: UTRKHTQTEWLKLU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 532.07, ALogP 4.89, HBA 7, HBD 0, PSA 71.33, QED 0.3
Compound (SMILES): CN1CCN(Cc2cnc3c(Cn4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)cccc3c2)CC1
InChIKey: VFDUOJZCECYJQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.07, ALogP 5.12, HBA 7, HBD 0, PSA 54.26, QED 0.32
Compound (SMILES): COc1cc(-n2cnc3sc(-c4ccccc4)cc3c2=O)ccc1OCCN1CCCC1
InChIKey: HLCFKZFBJBYYEJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.56, ALogP 4.6, HBA 7, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: SLZAAONIJRKRLZ-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.37, ALogP 4.86, HBA 3, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)OC)c1ccccc1
InChIKey: KPCMZDDOZHFXBR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 479.42, ALogP 4.76, HBA 5, HBD 1, PSA 59, QED 0.42
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCCO)c1ccccc1
InChIKey: JALYOEQAGVCURF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 451.41, ALogP 4.58, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): CCN1C(N2CCCCC2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIKey: OTPISXIISBCQOC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 4581.42 nM (pChEMBL 5.340000152587891)
Descriptors: MW 390.53, ALogP 4.24, HBA 4, HBD 1, PSA 47.94, QED 0.83
Compound (SMILES): O=C(O)c1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(O)n1
InChIKey: RTFFDQKFVGCWJK-QFIPXVFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 570.53, ALogP 3.41, HBA 7, HBD 3, PSA 140.36, QED 0.43
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CCNC2=O)CC1
InChIKey: AGPAHEBTBWWURI-QFIPXVFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 528.54, ALogP 2.96, HBA 4, HBD 2, PSA 97.35, QED 0.64
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
InChIKey: FJZDLOMCEPUCII-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): Cn1c(N2CCCC2)nc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc21
InChIKey: HZSQILVFLHRBJH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 461.98, ALogP 5.25, HBA 7, HBD 0, PSA 55.95, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: ASZMIIWBLHREJD-QRWMCTBCSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 479.4, ALogP 2.61, HBA 4, HBD 4, PSA 95.5, QED 0.39
Compound (SMILES): CCCCN1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OSMBVVYEQYPGPW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.55, ALogP 3.77, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FHGMTVBOXNCKKA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.56, ALogP 4.17, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12
InChIKey: HSCKUOWMBQOWFF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 505.58, ALogP 4.64, HBA 9, HBD 1, PSA 108, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(I)cc1
InChIKey: MXCAKGCIGZRYGJ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 359.21, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCC(CNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: BDNTZXKQCGZHNW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 453.58, ALogP 3.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: YOPREOLNBNSFND-QRWMCTBCSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 445.5, ALogP 1.75, HBA 6, HBD 4, PSA 138.64, QED 0.24
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Br)cc2)cc1C
InChIKey: IEJFFMAPQSUQIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.49, ALogP 6.33, HBA 4, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1-c1ccccc1
InChIKey: RQQYFEPKPOWOPO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 468.97, ALogP 6.41, HBA 6, HBD 0, PSA 52.71, QED 0.3
Compound (SMILES): O=C(O)/C=C/c1cc(C2CCCCC2)c(-c2ccccn2)[nH]1
InChIKey: JFLZDCZXWWPBCT-MDZDMXLPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.37, ALogP 4.22, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): O=C(O)/C=C/c1cc(-c2ccccn2)n(C2CCCCC2)n1
InChIKey: SKVOHUFIEYDQGB-MDZDMXLPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 3.55, HBA 4, HBD 1, PSA 68.01, QED 0.88
Compound (SMILES): Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCO
InChIKey: UIVSQWLEEUYWIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 450.95, ALogP 4.81, HBA 7, HBD 1, PSA 72.94, QED 0.42
Compound (SMILES): Nc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1
InChIKey: HEDQZPBJLZAQTC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 393.86, ALogP 4.23, HBA 6, HBD 2, PSA 89.59, QED 0.47
Compound (SMILES): CCN(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: IUJVGMXTNWYJCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.8, ALogP 5.72, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BATZVQCOFGOVMF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.85, ALogP 6.64, HBA 4, HBD 1, PSA 49.5, QED 0.39
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: OWBWZSMKDNGWIL-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 566.77, ALogP 5.09, HBA 6, HBD 1, PSA 74.35, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ncccc2C(F)(F)F)cc1
InChIKey: XQOULQRDHPAZQD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 342.32, ALogP 5.02, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)O)c1ccccc1
InChIKey: JEJWNQZGLAXVKT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 465.39, ALogP 4.67, HBA 4, HBD 2, PSA 70, QED 0.53
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC)C4)C3)s2)cc1
InChIKey: SZQMWBHNRRWIFS-UXHICEINSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.61, ALogP 3.54, HBA 4, HBD 1, PSA 55.89, QED 0.77
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(CO)nc2O)CC1
InChIKey: IXMGJGARMMCLFG-QHCPKHFHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 556.55, ALogP 3.2, HBA 7, HBD 3, PSA 123.29, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: GOYULMQJOFIGPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.57, ALogP 5.06, HBA 4, HBD 2, PSA 88.16, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1
InChIKey: KPZSELDZESJLNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 501.63, ALogP 4.02, HBA 6, HBD 1, PSA 113.51, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NC(CS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: ITDOIEOZAULBQX-TZHYSIJRSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 465.37, ALogP 2.22, HBA 4, HBD 4, PSA 95.5, QED 0.43
Compound (SMILES): CCCCc1ccc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)nc1
InChIKey: PMFOZQDOEGBRKY-GFOWMXPYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.57, ALogP 2.65, HBA 5, HBD 4, PSA 108.39, QED 0.38
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescent assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 319.45, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: LFQPHKTUDTUJEA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 333.48, ALogP 2.66, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIKey: PHMHWEMXYJVODY-CPJSRVTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 566.74, ALogP 3.48, HBA 6, HBD 1, PSA 99.26, QED 0.52
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-YJNKXOJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]beta-CIT from human SERT in human platelet plasma membrane
Measurement: Kd = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccco2)cc1
InChIKey: KMGLVWFFQSAEKT-HZPDHXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 299.37, ALogP 3.15, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2cccs2)cc1
InChIKey: OSKZXJSJFHVJJX-HZPDHXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate
Measurement: Ki = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 315.44, ALogP 3.62, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12
InChIKey: POCPCDOLJIBGGA-XMMPIXPASA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to human f9a
Measurement: Ki > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 547.62, ALogP 4.15, HBA 10, HBD 2, PSA 128.23, QED 0.33