lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)c4cccn4n3)c2)cc1
InChIKey: XZUQCSLIUAVOLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.69, ALogP 6.16, HBA 7, HBD 2, PSA 100.86, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccc(N)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: BOKCJZHMMLFTMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 446.56, ALogP 3.42, HBA 7, HBD 2, PSA 96.61, QED 0.54
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: YSZNNTBKYVTHJB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.57, ALogP 3.85, HBA 7, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): CSc1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: UPIGFIVIAXKBBQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 477.63, ALogP 4.56, HBA 7, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: BRNQFKDKHNCFRL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 488.59, ALogP 3.8, HBA 7, HBD 2, PSA 99.69, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(N2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: AGESNOWGWUMTQX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.61, ALogP 3.9, HBA 7, HBD 1, PSA 73.83, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: XGQZSCPLPSBVAV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human MOLT4 cells assessed as inhibition of RANTES-stimulated calcium mobilization treated for 15 mins prior to RANTES addition by spectrophotometric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 502.66, ALogP 4.68, HBA 7, HBD 1, PSA 73.83, QED 0.43
Compound (SMILES): CCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WHPRJGWBPKEYNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 2.36, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): O=C(O)c1cc(P(=O)(O)O)n[nH]1
InChIKey: GFFKGJJZYZDPJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of PtdIns(3,4,5)P3 binding to Btk PH domain (unknown origin) expressed in Escherichia coli BL21(DE3) RIL cells by surface plasmon resonance assay relative to untreated control
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 192.07, ALogP -1.09, HBA 3, HBD 4, PSA 123.51, QED 0.44
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCN(C)C)CN2.Cl
InChIKey: BNGVJGNSCMFUAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCN(C)C.Cl
InChIKey: QGTYGVHMQSCSKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 291.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCCN)CN2.Cl
InChIKey: IXBWENUTJICSJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 277.37, ALogP 2.39, HBA 4, HBD 2, PSA 67.59, QED 0.87
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCCN.Cl
InChIKey: RJNHWUOPQGPGII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 277.37, ALogP 2.39, HBA 4, HBD 2, PSA 67.59, QED 0.87
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCN2CCCN(C)C.Cl
InChIKey: GGBOCVUXKXADAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 305.42, ALogP 2.45, HBA 4, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)N(CCCN(C)C)CC2.Cl
InChIKey: FZYHJHDWAGIGFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 305.42, ALogP 2.45, HBA 4, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3cccc4ccccc34)C2)cc1C
InChIKey: VLSZZLZNMMNEAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time-resolved fluorometry
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.63, ALogP 7.45, HBA 4, HBD 0, PSA 27.96, QED 0.32
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccc4ccccc34)C2)cc1
InChIKey: SOLRGZXQVOFWJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time-resolved fluorometry
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 401.49, ALogP 4.63, HBA 5, HBD 0, PSA 54.26, QED 0.64
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccc4ccccc34)C2)cc1C
InChIKey: ARDBPUNEHXLCSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time-resolved fluorometry
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 399.52, ALogP 5.24, HBA 4, HBD 0, PSA 45.03, QED 0.59
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: ZSUVRXBWUAJQQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time-resolved fluorometry
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 447.61, ALogP 7.14, HBA 4, HBD 0, PSA 27.96, QED 0.33
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3ccc4ccccc4c3)C2)cc1C
InChIKey: OZYAMZNWANOCBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time-resolved fluorometry
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.63, ALogP 7.45, HBA 4, HBD 0, PSA 27.96, QED 0.32
Compound (SMILES): O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc3ccccc3c2)=N1
InChIKey: BVQPQYATPTWBFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time-resolved fluorometry
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.47, ALogP 4.62, HBA 4, HBD 0, PSA 45.03, QED 0.66
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: LZCXIOWBIXKXME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time-resolved fluorometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.49, ALogP 4.63, HBA 5, HBD 0, PSA 54.26, QED 0.64
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: LJRCLIXPPJBOKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time-resolved fluorometry
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 385.49, ALogP 4.93, HBA 4, HBD 0, PSA 45.03, QED 0.63
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc4ccccc4c3)C2)cc1C
InChIKey: PPTDHCWAOFBNEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant his-tagged EGFR (amino acid 645-1186) (unknown origin) expressed in Sf-9 cells after 10 mins by time-resolved fluorometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.52, ALogP 5.24, HBA 4, HBD 0, PSA 45.03, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: ADRUSCXPXYBGLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.99, ALogP 5.51, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: JKGNOCZOVVBHFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 482.99, ALogP 5.21, HBA 4, HBD 2, PSA 88.26, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JCWXZLDZUNAWDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.41, ALogP 5.85, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIKey: PFWZSDLQZGVERZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: CGZMGUYTVASJAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(F)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: QUJVYRZJKYTIDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3[N+](=O)[O-])[nH]c3ccc(Cl)cc23)c1
InChIKey: MEFZDWSXKDPPAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.96, ALogP 5.11, HBA 5, HBD 2, PSA 122.17, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc([N+](=O)[O-])cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: FMKZRDGPSABVAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.96, ALogP 5.11, HBA 5, HBD 2, PSA 122.17, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(N)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HBAUMQQFNPWLMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 467.98, ALogP 4.78, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)c1
InChIKey: ZNXAOHJFAGAAEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 481.02, ALogP 5.82, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3Cl)[nH]c3ccc(Cl)cc23)c1
InChIKey: CFXBVJSFEAFESL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccc(Cl)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JWSYHRYRAITBIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ADNSEXSEOGVSRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3C)[nH]c3ccc(Cl)cc23)c1
InChIKey: JUASPYBAVZOJMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)c1
InChIKey: JIIUDBUJWIXJQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: MDXGUIKDIGFIGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-QGZVFWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase using [3H]dTTP by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): CC(C)=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: IXNPNOIEHMLDIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 276.32, ALogP 3.53, HBA 6, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCCC3)cc2)Oc2cc(O)cc(O)c21
InChIKey: CLZHYFKPLKCUHD-ZDLGFXPLSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Competitive inhibition of NDM-1 using imipenem as substrate by spectrophotometric analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 337.38, ALogP 3.7, HBA 5, HBD 2, PSA 70, QED 0.82
Compound (SMILES): CCCCn1c(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc2ccccc21
InChIKey: SVWIMOKERKGKKB-GRSHGNNSSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.39, ALogP 4.47, HBA 5, HBD 2, PSA 71.69, QED 0.68
Compound (SMILES): Cn1c(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc2ccccc21
InChIKey: SQEYQSXPNJGVBJ-APSNUPSMSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 (unknown origin) expressed in MDCK2 cells assessed as inhibition of calcein-AM efflux measured after 30 mins in presence of ABCB1 inhibitor GF120918 and ABCC1 inhibitor MK-571 by flow cytometry
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 307.31, ALogP 3.21, HBA 5, HBD 2, PSA 71.69, QED 0.68
Compound (SMILES): O=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3)cc2)nn1
InChIKey: GICNKPZHUCVFNM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in FP-rhodamine-labelled mouse brain membrane preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins by gel-based competitive ABPP assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.53, ALogP 5.3, HBA 5, HBD 1, PSA 71.25, QED 0.47
Compound (SMILES): O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1
InChIKey: SGQNTNACVSWXMA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in FP-rhodamine-labelled mouse brain membrane preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins by gel-based competitive ABPP assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.65, ALogP 6.43, HBA 5, HBD 0, PSA 71.33, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1
InChIKey: SSSCOJOXPDDHOO-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in FP-rhodamine-labelled mouse brain membrane preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins by gel-based competitive ABPP assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 466.54, ALogP 5.38, HBA 5, HBD 1, PSA 88.32, QED 0.43
Compound (SMILES): C=CCNC(=O)Nc1nc2cc(-c3cccnc3)ccc2s1
InChIKey: YJBJIZCSDYHEGH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.38, ALogP 3.67, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CCNC(=O)Nc1nc2cc(-c3cccnc3)cnc2s1
InChIKey: SKGUGHAPGPISKP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 311.37, ALogP 3.06, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCN3CCOCC3)nc2s1
InChIKey: AQPJGKCFASTZAW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.53, ALogP 2.77, HBA 8, HBD 2, PSA 101.5, QED 0.52
Compound (SMILES): C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCOC)nc2s1
InChIKey: UGAWLNGDQSYNDJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.45, ALogP 3.09, HBA 7, HBD 2, PSA 98.26, QED 0.46
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCOC)nc2s1
InChIKey: BPIAZJYUGZZIFG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.44, ALogP 2.92, HBA 7, HBD 2, PSA 98.26, QED 0.62
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(O[C@@H](C)COC)nc2s1
InChIKey: ZYWCKTAEIKXDMD-NSHDSACASA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.47, ALogP 3.31, HBA 7, HBD 2, PSA 98.26, QED 0.65
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC3CCOC3)nc2s1
InChIKey: VKXYARKCCDVKTJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.48, ALogP 3.31, HBA 7, HBD 2, PSA 98.26, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OC3CCOCC3)nc2s1
InChIKey: NXMARHJZTJRAHQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.48, ALogP 3.45, HBA 7, HBD 2, PSA 98.26, QED 0.68
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(O[C@@H]3CCOC3)nc2s1
InChIKey: BABKJKPOVFNQHK-GFCCVEGCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.45, ALogP 3.06, HBA 7, HBD 2, PSA 98.26, QED 0.7
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(O[C@H]3CCOC3)nc2s1
InChIKey: BABKJKPOVFNQHK-LBPRGKRZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.45, ALogP 3.06, HBA 7, HBD 2, PSA 98.26, QED 0.7
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCCOC)nc2s1
InChIKey: DFUGRSJYZFEARP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.43, ALogP 2.31, HBA 8, HBD 2, PSA 111.15, QED 0.61
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC3CCOC3)nc2s1
InChIKey: GVEJQEIIQCQRCC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.46, ALogP 2.71, HBA 8, HBD 2, PSA 111.15, QED 0.65
Compound (SMILES): CCNC(=O)Nc1nc2c(C)c(-c3cccnc3)c(O[C@@H]3CCOC3)nc2s1
InChIKey: XFFJZWUAPDUWJO-CYBMUJFWSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.48, ALogP 3.37, HBA 7, HBD 2, PSA 98.26, QED 0.68
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(NC3CCOCC3)nc2s1
InChIKey: KLTOPTODXZSKCO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.49, ALogP 3.49, HBA 7, HBD 3, PSA 101.06, QED 0.61
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(N[C@H]3CCOC3)nc2s1
InChIKey: WWAUHTCZLNXGEF-LBPRGKRZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.47, ALogP 3.1, HBA 7, HBD 3, PSA 101.06, QED 0.62
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(NCC3CCOC3)nc2s1
InChIKey: GEPFIWBFZDKYLW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.49, ALogP 3.34, HBA 7, HBD 3, PSA 101.06, QED 0.59
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)c(N(C)CC3CCCO3)nc2s1
InChIKey: UPSJWYMDJZQLIT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.51, ALogP 2.9, HBA 8, HBD 2, PSA 105.16, QED 0.64
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)c(N3CCOCC3)nc2s1
InChIKey: ZERPWIHGOJSFAO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.45, ALogP 2.13, HBA 8, HBD 2, PSA 105.16, QED 0.71
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(OCC3CCOC3)nc2s1
InChIKey: UXHVCGLLMWOEDM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.47, ALogP 3.45, HBA 7, HBD 2, PSA 98.26, QED 0.6
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)c(OCC3CCOC3)nc2s1
InChIKey: BMXPGYUFWDJCDC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.47, ALogP 3.45, HBA 7, HBD 2, PSA 98.26, QED 0.64
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(C)nc3)c(OCC3CCOC3)nc2s1
InChIKey: UAKSVFADNNVFPA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.5, ALogP 3.62, HBA 7, HBD 2, PSA 98.26, QED 0.64
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncc(OC)c3)c(OCC3CCOC3)nc2s1
InChIKey: MNPQWORSSDHHJZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.5, ALogP 3.32, HBA 8, HBD 2, PSA 107.49, QED 0.59
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C)nc3)c(OCC3CCOC3)nc2s1
InChIKey: FVWSCKNJICVDQN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.49, ALogP 3.01, HBA 8, HBD 2, PSA 111.15, QED 0.64
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(C#N)nc3)c(OCC3CCOC3)nc2s1
InChIKey: CGANSEJMXSSHIR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.49, ALogP 3.18, HBA 8, HBD 2, PSA 122.05, QED 0.62
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncc(C#N)c3)c(OCC3CCOC3)nc2s1
InChIKey: HHDMFSYRLQUHAT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.49, ALogP 3.18, HBA 8, HBD 2, PSA 122.05, QED 0.62
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(C#N)nc3)c(NC3CCOCC3)nc2s1
InChIKey: UHYLGVAPCASYSM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.5, ALogP 3.36, HBA 8, HBD 3, PSA 124.85, QED 0.57
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(OCCN(C)C)nc3)c(OCC3CCOC3)nc2s1
InChIKey: CVVCAVDFCYVKTH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.6, ALogP 3.25, HBA 9, HBD 2, PSA 110.73, QED 0.45
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncc(OCCN(C)C)c3)c(OCC3CCOC3)nc2s1
InChIKey: VGKPMCOBORDTPY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.6, ALogP 3.25, HBA 9, HBD 2, PSA 110.73, QED 0.45
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncc(OCCN4CCOCC4)c3)c(OCC3CCOC3)nc2s1
InChIKey: AZVOQBVEWXMNPO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.64, ALogP 3.02, HBA 10, HBD 2, PSA 119.96, QED 0.41
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnn(C)c3)c(OCC3CCOC3)nc2s1
InChIKey: XWWLYYMGIBRVJY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.48, ALogP 2.65, HBA 8, HBD 2, PSA 103.19, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIKey: AGSYKJIWHRFWAL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.5, ALogP 2.61, HBA 8, HBD 2, PSA 107.37, QED 0.62
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIKey: PIISHUMRZZYUSO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 443.53, ALogP 2.92, HBA 8, HBD 2, PSA 107.37, QED 0.61
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cc(C(C)C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIKey: JYZIAACRFMAANE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.58, ALogP 3.74, HBA 8, HBD 2, PSA 107.37, QED 0.54
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIKey: FAJQXGVDBLDGJE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 473.56, ALogP 2.72, HBA 9, HBD 2, PSA 116.6, QED 0.49
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(O[C@@H]3CCOC3)nc2s1
InChIKey: YESDQBAVYVXJQW-CQSZACIVSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 459.53, ALogP 2.48, HBA 9, HBD 2, PSA 116.6, QED 0.53
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(N[C@H]3CCOC3)nc2s1
InChIKey: BQWMHHFWBYWCQI-AWEZNQCLSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 458.54, ALogP 2.51, HBA 9, HBD 3, PSA 119.4, QED 0.47
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIKey: YPGJWNXHPOQFMA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.6, ALogP 2.64, HBA 9, HBD 2, PSA 110.61, QED 0.48
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(CCN4CCOCC4)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIKey: LZSAGZMEPYHKGP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 528.64, ALogP 2.41, HBA 10, HBD 2, PSA 119.84, QED 0.43
Compound (SMILES): CCCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JCKACQGPWCJNSL-IDTAVKCVSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of methyltransferase activity of EHMT1 (unknown origin)-mediated dimethylation of a biotinylated histone H3 peptide at lysine-9 by FRET-based LANCE ultra G9a assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 307.35, ALogP 0.61, HBA 8, HBD 3, PSA 119.31, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC(N)CC2CCCCC2)[C@@H](O)[C@H]1O
InChIKey: MKVRCQVBVNSXAB-JJPFLPBXSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of methyltransferase activity of EHMT1 (unknown origin)-mediated dimethylation of a biotinylated histone H3 peptide at lysine-9 by FRET-based LANCE ultra G9a assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.46, ALogP 0.72, HBA 9, HBD 4, PSA 145.33, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2ncn(C)c2n1
InChIKey: PYRCDSWVUDOGNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 603.73, ALogP 6.1, HBA 8, HBD 2, PSA 114.27, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2n1
InChIKey: KZGKYJCNGMYRGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 588.71, ALogP 6.47, HBA 7, HBD 2, PSA 100.86, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2c1
InChIKey: LIJJJHHMOOLXNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 587.72, ALogP 7.08, HBA 6, HBD 2, PSA 87.97, QED 0.22
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)O)cc2)c2ncn(C)c2n1
InChIKey: RQJQNVSTGXFGDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 534.62, ALogP 6.33, HBA 7, HBD 3, PSA 122.03, QED 0.23
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCNCC3)cc2)c2ncn(C)c2n1
InChIKey: QMVVNWLWPKRYMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 602.74, ALogP 5.68, HBA 8, HBD 3, PSA 117.07, QED 0.23
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCN(CCO)CC3)cc2)c2ncn(C)c2n1
InChIKey: OXUOCONQLHMIAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 646.8, ALogP 5.38, HBA 9, HBD 3, PSA 128.51, QED 0.21
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)c2ncn(C)c2n1
InChIKey: MDGYCIINQNAPKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 616.77, ALogP 6.02, HBA 8, HBD 2, PSA 108.28, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)OCCN(C)C)cc2)c2ncn(C)c2n1
InChIKey: FHRINEAWKZNNEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 605.74, ALogP 6.35, HBA 9, HBD 2, PSA 114.27, QED 0.19
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N(C)C)cc2)c2ncn(C)c2n1
InChIKey: KDKSVDLIOKXPLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 561.69, ALogP 6.33, HBA 7, HBD 2, PSA 105.04, QED 0.25
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)NCCN(C)C)cc2)c2ncn(C)c2n1
InChIKey: QWRCMCNZGCYTPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 604.76, ALogP 5.92, HBA 8, HBD 3, PSA 117.07, QED 0.19
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)NCCO)cc2)c2ncn(C)c2n1
InChIKey: UAYYFDVPDSSTRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 577.69, ALogP 5.35, HBA 8, HBD 4, PSA 134.06, QED 0.2