lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(Br)C1
InChIKey: RQPBNUNWFPKAII-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.32, ALogP 3.63, HBA 4, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC2CCCCC2)C1
InChIKey: KXTCHTKEXKEZJN-ZEQRLZLVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 554.16, ALogP 5.73, HBA 6, HBD 0, PSA 61.68, QED 0.4
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIKey: CBUUEZPMVUFWCA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.42, ALogP 3.79, HBA 5, HBD 0, PSA 45.4, QED 0.55
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C#N)C1
InChIKey: LULCHIOOZRNQCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.43, ALogP 3, HBA 5, HBD 0, PSA 56.05, QED 0.86
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(F)C1
InChIKey: FTIDRMNTTJHUPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.41, ALogP 3.2, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(Cc2ccoc2)C1
InChIKey: JJJKKFREMVFRMZ-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.07, ALogP 4.94, HBA 7, HBD 0, PSA 74.82, QED 0.36
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(=O)C1
InChIKey: IJILNSLXXDENGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 300.41, ALogP 2.43, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): COC1CN(c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1
InChIKey: FVUZIDRSHPEKLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 316.45, ALogP 2.88, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC2CCOC2)C1
InChIKey: RZPQRBOXKISZBA-VRJTXETASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 542.11, ALogP 4.19, HBA 7, HBD 0, PSA 70.91, QED 0.48
Compound (SMILES): c1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1
InChIKey: UZFSUYXDEBVIPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 272.4, ALogP 2.94, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1
InChIKey: LVEWVTVQNUIEPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 286.42, ALogP 3.19, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): FC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1
InChIKey: WCKUPOIOQDQXOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.39, ALogP 2.89, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): OCCN1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: DSKGOKHOBPYUEE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 298.35, ALogP 1.49, HBA 6, HBD 1, PSA 65.63, QED 0.79
Compound (SMILES): CN1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: VWOBNWMZSJXLKD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 268.32, ALogP 2.13, HBA 5, HBD 0, PSA 45.4, QED 0.68
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCOCC2)C1
InChIKey: VZCUNBALUOBEHK-VXKWHMMOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 542.11, ALogP 4.33, HBA 7, HBD 0, PSA 70.91, QED 0.49
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC2CCOCC2)C1
InChIKey: LJLZPSQRAPUBTC-GOTSBHOMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556.13, ALogP 4.58, HBA 7, HBD 0, PSA 70.91, QED 0.46
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CCC2CCOCC2)C1
InChIKey: XPHYZINAPPVGJK-ZEQRLZLVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 570.16, ALogP 4.97, HBA 7, HBD 0, PSA 70.91, QED 0.42
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC(=O)C(C)(C)C)C1
InChIKey: GMHQJBKYAGURAB-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 556.13, ALogP 4.77, HBA 7, HBD 0, PSA 78.75, QED 0.45
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: DKBGEPSCCNDNAW-GOTSBHOMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 660.12, ALogP 5.93, HBA 8, HBD 0, PSA 87.98, QED 0.23
Compound (SMILES): CN(C(=O)N1CC[C@@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@@H]1CCN(C2CCOCC2)C1
InChIKey: VZCUNBALUOBEHK-FGZHOGPDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 542.11, ALogP 4.33, HBA 7, HBD 0, PSA 70.91, QED 0.49
Compound (SMILES): CN(C(=O)N1CC[C@@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCOCC2)C1
InChIKey: VZCUNBALUOBEHK-FCHUYYIVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 542.11, ALogP 4.33, HBA 7, HBD 0, PSA 70.91, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)cc1
InChIKey: WXEWJOHTIVGULA-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.6, ALogP 3.44, HBA 6, HBD 0, PSA 61.68, QED 0.61
Compound (SMILES): CCc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)cc1
InChIKey: BLUDMPDQCGSGAE-PMACEKPBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.62, ALogP 3.69, HBA 6, HBD 0, PSA 61.68, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)c(C)c1
InChIKey: OMEDVXFUGHHYLD-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.62, ALogP 3.74, HBA 6, HBD 0, PSA 61.68, QED 0.59
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC[C@H](n3cnc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)C2)C1
InChIKey: XFRFMQURURXPCN-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 505.57, ALogP 4.15, HBA 6, HBD 0, PSA 61.68, QED 0.54
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC[C@H](n3cnc4cc(-c5ccc(OC(F)(F)F)cc5)sc4c3=O)C2)C1
InChIKey: OYSLSXQOPMXETN-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 521.57, ALogP 4.03, HBA 7, HBD 0, PSA 70.91, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)cc1
InChIKey: QPVYBOZGEGGSMQ-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.6, ALogP 3.14, HBA 7, HBD 0, PSA 70.91, QED 0.59
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 17899.9 nM (pChEMBL 4.75)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)c(C)c1
InChIKey: KAJDPAAGWUDFJI-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 481.62, ALogP 3.44, HBA 7, HBD 0, PSA 70.91, QED 0.57
Compound (SMILES): CCOc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)c(Cl)c1
InChIKey: HJOURXUKRFORJK-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.07, ALogP 4.18, HBA 7, HBD 0, PSA 70.91, QED 0.51
Compound (SMILES): CC(O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: ZUJMMGHIYSAEOU-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.35, ALogP 3.4, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC[C@H](n3cnc4cc(-c5ccc6c(c5)OCCO6)sc4c3=O)C2)C1
InChIKey: DGSRCDJRAQTECN-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 495.61, ALogP 2.9, HBA 8, HBD 0, PSA 80.14, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C6CCOCC6)C5)C4)c(=O)c3s2)cc1
InChIKey: TZMZAJALVCDYKG-GOTSBHOMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.69, ALogP 3.99, HBA 7, HBD 0, PSA 70.91, QED 0.52
Compound (SMILES): CCc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C6CCOCC6)C5)C4)c(=O)c3s2)cc1
InChIKey: OZYCLAUGHOTCBX-ZEQRLZLVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.71, ALogP 4.24, HBA 7, HBD 0, PSA 70.91, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C6CCOCC6)C5)C4)c(=O)c3s2)c(C)c1
InChIKey: WXBYXGWUAPCLJS-GOTSBHOMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.71, ALogP 4.29, HBA 7, HBD 0, PSA 70.91, QED 0.5
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(C(F)(F)F)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCOCC2)C1
InChIKey: COXWWZLQFCHTMQ-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 575.66, ALogP 4.7, HBA 7, HBD 0, PSA 70.91, QED 0.45
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(OC(F)(F)F)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCOCC2)C1
InChIKey: CFOQOXJLTXXJTH-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 591.66, ALogP 4.58, HBA 8, HBD 0, PSA 80.14, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C6CCOCC6)C5)C4)c(=O)c3s2)c(C)c1
InChIKey: FUWGDNMCGSLMJS-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 551.71, ALogP 3.99, HBA 8, HBD 0, PSA 80.14, QED 0.48
Compound (SMILES): CCOc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C6CCOCC6)C5)C4)c(=O)c3s2)c(Cl)c1
InChIKey: OXZHIGYSGHAWFL-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 586.16, ALogP 4.73, HBA 8, HBD 0, PSA 80.14, QED 0.42
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc5c(c4)OCCO5)sc3c2=O)C1)[C@H]1CCN(C2CCOCC2)C1
InChIKey: BEAGBDCOCNSBFF-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 565.7, ALogP 3.45, HBA 9, HBD 0, PSA 89.37, QED 0.48
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: DQDAYGNAKTZFIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.32, ALogP 4.04, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05982
Assay: Competitive binding affinity to rat liver NQO1 in presence of NADPH
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
InChIKey: VEUZZDOCACZPRY-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.43, ALogP 7.79, HBA 3, HBD 1, PSA 50.44, QED 0.25
Compound (SMILES): CC(C)=CCc1c(O)c2ccccc2oc1=O
InChIKey: YRWFXMOTWDSLNX-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 230.26, ALogP 3.01, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: VFTGDXPPYSWBSO-GWNOIRNCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.52, ALogP 3.14, HBA 8, HBD 2, PSA 103.68, QED 0.51
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c2ccccc2oc1=O
InChIKey: NJJDBBUWWOAOLD-CFBAGHHKSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.5, ALogP 6.46, HBA 3, HBD 1, PSA 50.44, QED 0.43
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C1c2cc(Cl)ccc2Oc2ccc(Cl)cc21
InChIKey: LSPGRTPRIJOMNA-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.42, ALogP 5.37, HBA 4, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C1c2ccccc2Cc2ccccc21
InChIKey: XECZPCIJAUSKAY-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.56, ALogP 3.86, HBA 3, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: WYSKJJIHDSVWPV-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.55, ALogP 3.95, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MOAKSXYTYAKBNI-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.44, ALogP 5.26, HBA 3, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)NCCc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: QLBNWGYCFZRBTF-VWXURSGXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 501.63, ALogP 0.74, HBA 8, HBD 3, PSA 130.37, QED 0.48
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: OKQRJNSDZLFCKE-CUYVQJCZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: RMFOYNMWESQGBZ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.6, ALogP 4.49, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4cccc(S(N)(=O)=O)c4)OC(C)(C)O[C@@H]23)O1
InChIKey: FZBBHBCZJLNRCC-CUYVQJCZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4Cl)OC(C)(C)O[C@@H]23)O1
InChIKey: JRTAARITAXOAAO-CUYVQJCZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 508.02, ALogP 1.67, HBA 8, HBD 3, PSA 130.37, QED 0.52
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: CLNZVLYLUNHHJW-CUYVQJCZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491.56, ALogP 1.16, HBA 8, HBD 3, PSA 130.37, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)NCc5ccc(S(N)(=O)=O)cc5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: LEWGDIPTXPUENR-CQAGSAPUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 660.77, ALogP 1.64, HBA 10, HBD 4, PSA 176.54, QED 0.3
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: BTMYCYUSKNWPJE-MBIULKOWSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 654.75, ALogP 0.81, HBA 13, HBD 4, PSA 202.32, QED 0.31
Compound (SMILES): CC1(C)CCC(C(C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)c2ccccc2)CC1
InChIKey: ZFUDSPDPNQPCBN-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.65, ALogP 5.12, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1
InChIKey: UWTHGZFFTNZQDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 286.42, ALogP 3.25, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)C1CCC(F)(F)CC1
InChIKey: ICHRXXYYJYXFNM-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.58, ALogP 4.73, HBA 3, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): CC1(C)CC(C(C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)c2ccccc2)CC(C)(C)C1
InChIKey: QCTUCCZZCGXETJ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 489.7, ALogP 5.76, HBA 3, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)/C(=C/C1CCCCC1)c1ccccc1
InChIKey: CQJHTWQUBNDJEJ-LHLOQNFPSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.61, ALogP 4.79, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(CC1CCCCC1)c1ccccc1
InChIKey: YLEXPSXWLALPMV-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.62, ALogP 4.88, HBA 3, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)C1CCCC1
InChIKey: QEGICHPTRBTPPO-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.57, ALogP 4.1, HBA 3, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)C1CC=CC1
InChIKey: VZNOZNWGKXJBIT-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 417.55, ALogP 3.87, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)C2CCCCC2)cc1
InChIKey: MGXOJHNGMQFIDT-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.62, ALogP 4.79, HBA 3, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCN(C(=O)CCc2cccnc2)CC1)C1CCCCC1
InChIKey: CGPXBIDWYHMTGS-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.62, ALogP 4.79, HBA 3, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): Cc1cccc(C(C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)C2CCCCC2)c1
InChIKey: SIWUDWQXNDHPJW-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.62, ALogP 4.79, HBA 3, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): Cc1cc(C)cc(C(C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)C2CCCCC2)c1
InChIKey: VFQWBATXPVQORO-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.65, ALogP 5.1, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): COc1ccc(C(C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)C2CCCCC2)cc1
InChIKey: QUCLWXUEZXWIRA-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.62, ALogP 4.49, HBA 4, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccc(Cl)cc1)C1CCCCC1
InChIKey: MVZBPBBWVBYVKZ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.04, ALogP 5.14, HBA 3, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1Cl)C1C=CCCC1
InChIKey: AUYZLYFQFBCESA-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.03, ALogP 4.91, HBA 3, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1cccc(Cl)c1)C1C=CCCC1
InChIKey: QSFJQYMBIFILOF-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.03, ALogP 4.91, HBA 3, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccc(F)cc1)C1CCCCC1
InChIKey: RMCLCGKHIJSMEJ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.59, ALogP 4.62, HBA 3, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1cc(F)c(F)c(F)c1)C1CCCCC1
InChIKey: KGVRKQKEMBCJOV-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.57, ALogP 4.9, HBA 3, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIKey: UJRTUUXAXARWOT-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 478.59, ALogP 4.39, HBA 5, HBD 1, PSA 105.44, QED 0.45
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccc2ccccc2c1)C1CCCCC1
InChIKey: ZBKXXCRGPCDCCJ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.66, ALogP 5.64, HBA 3, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(C1CCCCC1)C1CCCCC1
InChIKey: WDBBNPOSDKAYQZ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.64, ALogP 4.9, HBA 3, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): COc1ncccc1CCC(=O)N1CCC(NC(=O)C(c2ccccc2)C2CCCCC2)CC1
InChIKey: JFRBWKFDDQARII-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.62, ALogP 4.49, HBA 4, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2F)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: CJZFPYIBTMCQPN-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 451.59, ALogP 4.62, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2ccc(F)nc2)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: IFFJKARLWFETLS-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.59, ALogP 4.62, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NC1CCN(C(=O)/C=C/c2cccnc2)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: CENVSZJSDHGUKD-BUHFOSPRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.58, ALogP 4.57, HBA 3, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): Cc1cncc(/C=C/C(=O)N2CCC(NC(=O)C(c3ccccc3)C3CCCCC3)CC2)c1
InChIKey: UDTUOBVREMCEKC-OUKQBFOZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.61, ALogP 4.87, HBA 3, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2ccccc2F)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: FFBSHMPPTOAKJD-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.6, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(NC1CCN(C(=O)Cc2cccc(F)c2F)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: PKCLGMGHIFKRTM-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 4.98, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(NC1CCN(C(=O)/C=C/c2ccccc2F)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: FKHZOLZMEFNZBC-FOCLMDBBSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.58, ALogP 5.31, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): COc1ccc(N2Cc3c(c4cc(Cl)c(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: PTDVPXOIEWMMPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 488.42, ALogP 5.52, HBA 5, HBD 0, PSA 46.94, QED 0.46
Compound (SMILES): COc1ccc(N2Cc3c(c4ccc(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: NJQUATWTCFAQNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.97, ALogP 4.87, HBA 5, HBD 0, PSA 46.94, QED 0.53
Compound (SMILES): COc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: NJOXEHZFYGYQTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 453.97, ALogP 4.87, HBA 5, HBD 0, PSA 46.94, QED 0.53
Compound (SMILES): COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIKey: YNBNVUOECVEHTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 437.52, ALogP 4.35, HBA 5, HBD 0, PSA 46.94, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)CN(c2ccc(OC)c(OCCN3CCCCC3)c2)C1=O
InChIKey: XOSWZTBZHAOGQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 449.55, ALogP 4.22, HBA 6, HBD 0, PSA 56.17, QED 0.54
Compound (SMILES): COc1ccc(N2Cc3c(c4ccc(Cl)cc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: WDLIINQFJCWSHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468, ALogP 5.11, HBA 5, HBD 0, PSA 46.94, QED 0.5
Compound (SMILES): COc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: FWYDEFAULIELSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468, ALogP 5.11, HBA 5, HBD 0, PSA 46.94, QED 0.5
Compound (SMILES): COc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: JNLFLPPNFADZFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.54, ALogP 4.6, HBA 5, HBD 0, PSA 46.94, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: OJJKKSKUYRTJPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.54, ALogP 4.6, HBA 5, HBD 0, PSA 46.94, QED 0.55
Compound (SMILES): COc1ccc(N2Cc3c(c4cc(F)ccc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: KRZIEFJSNCXYLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.54, ALogP 4.6, HBA 5, HBD 0, PSA 46.94, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)c3c(n(C)c4ccccc34)C2O)cc1OCCN1CCC(C)CC1
InChIKey: AKJANOFIDXVZOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.55, ALogP 3.95, HBA 6, HBD 1, PSA 67.17, QED 0.62
Compound (SMILES): c1cn(-c2ccc(OC3CCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1
InChIKey: HHOPJGKEAIIIDF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of tetracycline-induced iNOS expressed in SF9 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.44, ALogP 3.64, HBA 6, HBD 0, PSA 48.75, QED 0.68
Compound (SMILES): c1cn(-c2ccc(O[C@H]3CCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1
InChIKey: HHOPJGKEAIIIDF-FQEVSTJZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of tetracycline-induced iNOS expressed in SF9 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 377.44, ALogP 3.64, HBA 6, HBD 0, PSA 48.75, QED 0.68
Compound (SMILES): c1cn(-c2ccc(NC3CCCN(Cc4ccc5c(c4)OCO5)C3)cc2)cn1
InChIKey: KYDUFQIZMRXXFB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of tetracycline-induced iNOS expressed in SF9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.46, ALogP 3.68, HBA 6, HBD 1, PSA 51.55, QED 0.74
Compound (SMILES): c1cn(-c2ccc(OC3CCCN(Cc4ccc5c(c4)OCO5)C3)nn2)cn1
InChIKey: QYDFDUCNHWMTCI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of tetracycline-induced iNOS expressed in SF9 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.42, ALogP 2.43, HBA 8, HBD 0, PSA 74.53, QED 0.67
Compound (SMILES): c1cn(-c2ccc(OCC3CCCCN3Cc3ccc4c(c3)OCO4)cc2)cn1
InChIKey: OGIDTPKJWIUESB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of tetracycline-induced iNOS expressed in SF9 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.47, ALogP 4.03, HBA 6, HBD 0, PSA 48.75, QED 0.63
Compound (SMILES): c1cn(-c2ccc(OC[C@H]3CCCN3Cc3ccc4c(c3)OCO4)cc2)cn1
InChIKey: LJMQPVKSZNDSKH-LJQANCHMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of tetracycline-induced iNOS expressed in SF9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.44, ALogP 3.64, HBA 6, HBD 0, PSA 48.75, QED 0.66
Compound (SMILES): COc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCCCC1
InChIKey: IRBQSIACRBGJRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 422.55, ALogP 4.94, HBA 5, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2Cc3sc4ccccc4c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: PMLOBLMWKWWJRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 436.58, ALogP 5.18, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCN)c1ccccc1
InChIKey: RMNSTABIWGFSQE-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 385.46, ALogP 3.98, HBA 2, HBD 1, PSA 49.57, QED 0.85
Compound (SMILES): CCNCCC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)N(C)C
InChIKey: GNWDDBALZWOJBH-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 413.51, ALogP 4.63, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCCF)c1ccccc1
InChIKey: RGJXIECIHGHVSN-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 431.5, ALogP 4.58, HBA 2, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCC(F)F)c1ccccc1
InChIKey: FABJHXUHHLBSSV-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.49, ALogP 4.88, HBA 2, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCC(F)(F)F)c1ccccc1
InChIKey: ZMPWAKQLJOLASU-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.48, ALogP 5.17, HBA 2, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CC[C@H](N)C(F)F)c1ccccc1
InChIKey: RZPQYTXPEIHPIJ-REWPJTCUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.47, ALogP 4.61, HBA 2, HBD 1, PSA 49.57, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: FNKQAWOMLOQFHU-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1808.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: XGHXKWVIYYNCCH-GILZCFBMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1822.11