lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ROKKOEGCWJIYBM-AXFHLTTASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 20 mins by thallium assay
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 329.3, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LVDNNHBINPPRBD-IMODNSLOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 20 mins by thallium assay
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 351.37, ALogP 2.66, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIKey: BJDZBXGJNBMCAV-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DprE1 expressed in Escherichia coli measured after 120 mins by Amplex Red/peroxidase coupled assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.49, ALogP 4.29, HBA 7, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: FMRUHQLKCRUMNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in supersomes (unknown origin) using MFC as substrate after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.56, ALogP 4.65, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in supersomes (unknown origin) using Dibenzylfluorescein as substrate after 10 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) by FRET-based homogenous assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-ZFWWWQNUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 99730 nM (pChEMBL 4)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): O=C(NOCCO)c1oc2ccncc2c1Nc1ccc(I)cc1F
InChIKey: LVHMCPRJISQGAK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.2, ALogP 2.97, HBA 6, HBD 3, PSA 96.62, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
InChIKey: RFWVETIZUQEJEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccn2cncc2c1Nc1ccc(I)cc1F
InChIKey: GERXWWPNRKXYSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using 3-cyano-7-ethoxycoumarin substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Activity at rat muscarinic acetylcholine receptor subtype 4 expressed in CHO cells co-transfected with chimeric Gqi5 by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ROKKOEGCWJIYBM-AXFHLTTASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 56490 nM (pChEMBL 4.25)
Descriptors: MW 329.3, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LVDNNHBINPPRBD-IMODNSLOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.37, ALogP 2.66, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIKey: BJDZBXGJNBMCAV-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Binding affinity to Mycobacterium tuberculosis DprE1 assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 456.49, ALogP 4.29, HBA 7, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: FMRUHQLKCRUMNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in supersomes (unknown origin) using MFC as substrate after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 463.56, ALogP 4.65, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in supersomes (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate after 30 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) by FRET-based homogenous assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-ZFWWWQNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 43230 nM (pChEMBL 4.360000133514404)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using Vivid OOMR substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Activity at rat muscarinic acetylcholine receptor subtype 3 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: FMRUHQLKCRUMNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in supersomes (unknown origin) using CEC as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 4.65, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in supersomes (unknown origin) using MFC as substrate after 30 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in supersomes (unknown origin) using Dibenzylfluorescein as substrate after 10 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-ZFWWWQNUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 85120 nM (pChEMBL 4.070000171661377)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel after 3 hrs by fluorescence assay
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Activity at rat muscarinic acetylcholine receptor subtype 2 expressed in CHO cells co-transfected with chimeric Gqi5 by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: FMRUHQLKCRUMNL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in supersomes (unknown origin) using AMMC as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 4.65, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in supersomes (unknown origin) using MFC as substrate after 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in supersomes (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate after 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-ZFWWWQNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activity at rat muscarinic acetylcholine receptor subtype 1 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in supersomes (unknown origin) using CEC as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in supersomes (unknown origin) using MFC as substrate after 30 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in supersomes (unknown origin) using AMMC as substrate after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in supersomes (unknown origin) using MFC as substrate after 30 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK in human HCT116 cells assessed as phosphorylation of histone H3 at Ser10 residue after 4 hrs by immunoassay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in supersomes (unknown origin) using CEC as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in supersomes (unknown origin) using AMMC as substrate after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK in human HCT116 cells assessed as phosphorylation of histone H3 at Ser10 residue after 4 hrs by immunoassay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccnc2)cn1
InChIKey: SFGMBXFGJKOLMP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 285.31, ALogP 1.87, HBA 4, HBD 3, PSA 96.01, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccccc2)cn1
InChIKey: LAPVTRZGRBGGOD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 284.32, ALogP 2.48, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: ADNUHFJBQGIBAF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.76, ALogP 3.13, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccccc2Cl)cn1
InChIKey: IIJHCHYQNVNNIF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.76, ALogP 3.13, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1
InChIKey: DGXMHMAORFNEKN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 318.76, ALogP 3.13, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(F)c2)cn1
InChIKey: LOHKXFQLAZJWHO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.31, ALogP 2.61, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2)cn1
InChIKey: QWMFKYYKCBFADM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.35, ALogP 2.78, HBA 3, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C#N)c2)cn1
InChIKey: JURSCCFQWGSBSP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 309.33, ALogP 2.35, HBA 4, HBD 3, PSA 106.91, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cn1
InChIKey: DHFXSANBZVCUDO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 327.34, ALogP 1.57, HBA 4, HBD 4, PSA 126.21, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cccc(CC)c2)cn1
InChIKey: DMYAFIIVAOCRNM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 312.37, ALogP 3.04, HBA 3, HBD 3, PSA 83.12, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cn1
InChIKey: BRZSQPNUXQWGJT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 344.37, ALogP 2.49, HBA 5, HBD 3, PSA 101.58, QED 0.75
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2C)cn1
InChIKey: PIOWJOGEAQUHSL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 332.79, ALogP 3.44, HBA 3, HBD 3, PSA 83.12, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccncc2)cn1
InChIKey: NLWOAXVPZGISHE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 285.31, ALogP 1.87, HBA 4, HBD 3, PSA 96.01, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccnc(C)c2)cn1
InChIKey: PEVJTKCSPQYBQQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.33, ALogP 2.18, HBA 4, HBD 3, PSA 96.01, QED 0.81
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)OC)ccn2)cn1
InChIKey: PFEBZZSWMOFVHT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.34, ALogP 1.66, HBA 6, HBD 3, PSA 122.31, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2nccs2)cn1
InChIKey: YZTJFBSSKZKNMR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 291.34, ALogP 1.93, HBA 5, HBD 3, PSA 96.01, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ncc(C(=O)O)s2)cn1
InChIKey: FTJURNSPWPKGJD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.35, ALogP 1.63, HBA 6, HBD 4, PSA 133.31, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: VETVQQJQFBNRNN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 290.37, ALogP 2.29, HBA 3, HBD 3, PSA 83.12, QED 0.8
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: XQEFOQFUHGWPSD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 403.49, ALogP 4.84, HBA 4, HBD 4, PSA 95.15, QED 0.47
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(C(=O)Nc2nccs2)cn1
InChIKey: ZXKRUUIFJDOFGA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.48, ALogP 3.98, HBA 6, HBD 4, PSA 108.04, QED 0.5
Compound (SMILES): CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: MZIJVOUGZRTBAC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 416.91, ALogP 2.88, HBA 5, HBD 3, PSA 89.6, QED 0.7
Compound (SMILES): CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccnc2)cn1
InChIKey: BSVZKAZBBABWGV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 383.46, ALogP 1.62, HBA 6, HBD 3, PSA 102.49, QED 0.73
Compound (SMILES): CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: HWVTWQJLOAZAOZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 396.5, ALogP 2.54, HBA 5, HBD 3, PSA 89.6, QED 0.72
Compound (SMILES): CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2nccs2)cn1
InChIKey: AZRMRWRGNJUAKW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 389.49, ALogP 1.68, HBA 7, HBD 3, PSA 102.49, QED 0.72
Compound (SMILES): CCNC(=O)Nc1cc(-n2ccnc2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: YQYCIWQOVOMHTE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.83, ALogP 3.31, HBA 5, HBD 3, PSA 100.94, QED 0.63
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2nccs2)cn1
InChIKey: PKZNGTXURVSDRW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 368.42, ALogP 2.99, HBA 6, HBD 3, PSA 108.9, QED 0.64
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: HOEIMWSKVWVSFK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.39, ALogP 2.93, HBA 5, HBD 3, PSA 108.9, QED 0.65
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: BAXCKUWTBMMQAP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.85, ALogP 4.19, HBA 4, HBD 3, PSA 96.01, QED 0.6
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: GIULFSFYFXUTDM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.43, ALogP 3.85, HBA 4, HBD 3, PSA 96.01, QED 0.63
Compound (SMILES): CCNC(=O)Nc1cc(-c2ccccc2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: YMYSBGNTLMKPJD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 394.86, ALogP 4.8, HBA 3, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cc(-n2cccn2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: UAACSCYQYYDXIH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 384.83, ALogP 3.31, HBA 5, HBD 3, PSA 100.94, QED 0.63
Compound (SMILES): CCNC(=O)Nc1cc(NC2CCCCC2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: OLTVXTHRRNDHCS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.51, ALogP 4.53, HBA 4, HBD 4, PSA 95.15, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cc(NCc2cccnc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: DTLIOBULPHFNCN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.44, ALogP 2.88, HBA 6, HBD 4, PSA 120.93, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cc(NCc2cccnc2)c(C(=O)Nc2ccccc2)cn1
InChIKey: ZOVHLAOQOUHTLL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 390.45, ALogP 3.48, HBA 5, HBD 4, PSA 108.04, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccccc2)cn1
InChIKey: YSAOQGLUGNNBME-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.43, ALogP 4.22, HBA 4, HBD 4, PSA 95.15, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccc(C)c2)cn1
InChIKey: MHWAJESHXFEOOW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.46, ALogP 4.53, HBA 4, HBD 4, PSA 95.15, QED 0.5
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccc(Cl)c2)cn1
InChIKey: NWKITMVHAGNKIP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.88, ALogP 4.87, HBA 4, HBD 4, PSA 95.15, QED 0.47
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: PAQUBBVFIYHPDN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.42, ALogP 3.61, HBA 5, HBD 4, PSA 108.04, QED 0.53
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(N3CCOCC3)nc2)cn1
InChIKey: LJDGUSFBONSVGJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.53, ALogP 3.45, HBA 7, HBD 4, PSA 120.51, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(NC(C)=O)nc2)cn1
InChIKey: RVKZOHUACTYRCJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.47, ALogP 3.57, HBA 6, HBD 5, PSA 137.14, QED 0.39
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(-n3cncn3)nc2)cn1
InChIKey: NULLOLQKFUOFDL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.47, ALogP 3.19, HBA 8, HBD 4, PSA 138.75, QED 0.34
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)NCc2cccnc2)cn1
InChIKey: CMJWAWCQWNYYPT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.45, ALogP 3.29, HBA 5, HBD 4, PSA 108.04, QED 0.5
Compound (SMILES): CCNC(=O)Nc1cc(Oc2ccccc2)c(C(=O)Nc2ccccc2)cn1
InChIKey: UYNXGJLIGHDSLP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.42, ALogP 4.27, HBA 4, HBD 3, PSA 92.35, QED 0.6
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2ccccc2)cn1
InChIKey: JONHESQYKRXXHZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.42, ALogP 3.61, HBA 5, HBD 4, PSA 108.04, QED 0.53
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: FQGIFVMQXGSXBK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 377.41, ALogP 3.01, HBA 6, HBD 4, PSA 120.93, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccc(O)cc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: IYJZRZIDVYDIHE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.42, ALogP 3.32, HBA 6, HBD 5, PSA 128.27, QED 0.41
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccc(O)c2)c(C(=O)Nc2cccnc2)cn1
InChIKey: UNPWBBYTMMYTPY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.42, ALogP 3.32, HBA 6, HBD 5, PSA 128.27, QED 0.44
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccc(OC)cc2OC)c(C(=O)Nc2cccnc2)cn1
InChIKey: NHLOTGIWHZMOCX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.47, ALogP 3.63, HBA 7, HBD 4, PSA 126.5, QED 0.42
Compound (SMILES): O=C(C1CC1)N1CCNCC1
InChIKey: KIALFUYSJAAJSU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 154.21, ALogP -0.17, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(C1CC1)N1CC2CC1CN2
InChIKey: NLJJDGMMYFQBFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CC2CCC(C1)N2
InChIKey: BGQXOWCDCVCZJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1)N1CCNCC1
InChIKey: KIALFUYSJAAJSU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 154.21, ALogP -0.17, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(C1CC1)N1CC2CC1CN2
InChIKey: NLJJDGMMYFQBFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59