lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(NC(=O)C(Cc1cccs1)NC(=O)CNC(=O)C1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: GLCUFXNETSDYGZ-GLWFYTBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opiod receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1742.05
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: QURWXBZNHXJZBE-IWNHXQLTSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Displacement of [3H]BK from B2R in rat brain membranes by liquid scintillation counting in based radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1304.55
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1NC(=O)c1cnoc1C
InChIKey: XQGUIRKPWAXDLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) after 40 mins by scintillation counting analysis
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 501.51, ALogP 4.57, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1cnoc1C
InChIKey: WPYLEHWWNMURMY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) after 40 mins by scintillation counting analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 216.24, ALogP 2.54, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1ccc(O)c(O)c1
InChIKey: CWRUTGQUQZFVCX-RQZCQDPDSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 1.66, HBA 5, HBD 4, PSA 93.95, QED 0.38
Compound (SMILES): O=C(CNc1ccccc1)NCCc1ccc(O)c(O)c1
InChIKey: IWRWXNSJGXPMSW-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 1.87, HBA 4, HBD 4, PSA 81.59, QED 0.61
Compound (SMILES): O=C(CNc1ccccc1)NCc1ccc(O)c(O)c1
InChIKey: ZSRFKOPNJLWSKJ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 1.83, HBA 4, HBD 4, PSA 81.59, QED 0.63
Compound (SMILES): O=C(CNc1ccccc1)Nc1ccc(O)c(O)c1
InChIKey: UBOWDSDFSRLNQR-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 2.15, HBA 4, HBD 4, PSA 81.59, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccc(O)c(O)c1
InChIKey: QZYUDDZHXIYCSS-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 2.35, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)NCc1ccc(O)c(O)c1
InChIKey: XJHQGVZVXHUBPQ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.29, ALogP 1.79, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)NCc1ccc(O)c(O)c1
InChIKey: WHTFHXCYBIAGLC-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 1.96, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)c1ccccc1
InChIKey: LSJYCBNGIFOQTK-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.26, ALogP 2.03, HBA 3, HBD 3, PSA 69.56, QED 0.72
Compound (SMILES): CC(C(=O)NCc1ccc(O)c(O)c1)c1ccccc1
InChIKey: NCHSLAZPCUYEFR-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 2.52, HBA 3, HBD 3, PSA 69.56, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCc1ccc(O)c(O)c1
InChIKey: JVUDPZURAAIGIL-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.73, ALogP 2.61, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1Cl)NCc1ccc(O)c(O)c1
InChIKey: CKNPWMJHCYVQPI-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.73, ALogP 2.61, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1
InChIKey: BKPCQXGBKRAJDW-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.18, ALogP 3.26, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc(O)c(O)c2)cc1
InChIKey: SYPVFNUGDKGXDM-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 287.31, ALogP 1.97, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1(c2ccccc2)CCCCC1
InChIKey: VASRLGGROGPLPH-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.62, HBA 3, HBD 3, PSA 69.56, QED 0.75
Compound (SMILES): CC(C)C(=O)NCc1ccc(O)c(O)c1
InChIKey: PKCYTKVMMHCWSB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 209.25, ALogP 1.37, HBA 3, HBD 3, PSA 69.56, QED 0.66
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1CCCC1
InChIKey: DOASLAQSIJAEFF-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.28, ALogP 1.9, HBA 3, HBD 3, PSA 69.56, QED 0.7
Compound (SMILES): O=C(CC1CCCCC1)NCc1ccc(O)c(O)c1
InChIKey: PVXXUKXVRUIPCA-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 2.68, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): N#Cc1cccc(CC(=O)NCc2ccc(O)c(O)c2)c1
InChIKey: NRRPDUYQDIZFRK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.3, ALogP 1.83, HBA 4, HBD 3, PSA 93.35, QED 0.75
Compound (SMILES): O=C(Cc1cccnc1)NCc1ccc(O)c(O)c1
InChIKey: XWJJUQFYROYLTP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 258.28, ALogP 1.35, HBA 4, HBD 3, PSA 82.45, QED 0.72
Compound (SMILES): O=C(Cc1ccc(N2CCOCC2)cc1)NCc1ccc(O)c(O)c1
InChIKey: HAEOPMKCJVQCFY-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.4, ALogP 1.79, HBA 5, HBD 3, PSA 82.03, QED 0.72
Compound (SMILES): CC(=O)N1CCN(CC(=O)NCc2ccc(O)c(O)c2)CC1
InChIKey: PNUYRIZHVUOAPQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP -0.12, HBA 5, HBD 3, PSA 93.11, QED 0.67
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: UBCSZHOFNUWLPK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.41, ALogP 2.77, HBA 4, HBD 3, PSA 72.8, QED 0.72
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)N1CCc2cc(O)c(O)cc2C1
InChIKey: CBVITGDNHNYZMO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.22, ALogP 3.53, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): CN(Cc1ccc(O)c(O)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIKey: YUOJMERZKOZLBW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.21, ALogP 3.61, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1Cl
InChIKey: XLLQRLJMQHOODC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.62, ALogP 3.92, HBA 3, HBD 3, PSA 69.56, QED 0.72
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1cc(O)c(O)cc1F
InChIKey: WVJRXDOWEGCLEP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.17, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1
InChIKey: QZTIBQFCURWXAA-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.23, ALogP 3.02, HBA 4, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)NCc1ccc(Cl)cc1Cl
InChIKey: VBKNQUDBGKMDEZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 326.18, ALogP 3.26, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)Nc1ccc(Cl)cc1
InChIKey: CCDOERLDZIKXEB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.72, ALogP 3.07, HBA 3, HBD 4, PSA 81.59, QED 0.66
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(O)c(O)c1
InChIKey: FGENBBAUPSSQBB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 332.79, ALogP 3.19, HBA 3, HBD 2, PSA 64.01, QED 0.85
Compound (SMILES): Oc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1O
InChIKey: WCHKPUNLFUXURP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 302.72, ALogP 3.39, HBA 5, HBD 2, PSA 79.38, QED 0.72
Compound (SMILES): Oc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1O
InChIKey: SYZDUPIRDKISOW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 302.72, ALogP 3.39, HBA 5, HBD 2, PSA 79.38, QED 0.72
Compound (SMILES): O=c1[nH]cc(-c2cccc(-n3cccn3)c2)cc1O
InChIKey: WKSYZDHYXKYPSG-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 253.26, ALogP 1.93, HBA 4, HBD 2, PSA 70.91, QED 0.73
Compound (SMILES): O=c1[nH]cc(-c2ccc(F)c(Cl)c2)cc1O
InChIKey: KLZFNBXYOSUWEZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 239.63, ALogP 2.54, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(-c2c[nH]c(=O)c(O)c2)cc1
InChIKey: SATGNVDJCGBGLI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 244.25, ALogP 1.71, HBA 3, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): Cn1ncc2ccc(-c3c[nH]c(=O)c(O)c3)cc21
InChIKey: MRMIGMPCNCOOCV-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 241.25, ALogP 1.63, HBA 4, HBD 2, PSA 70.91, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)cc(O)c1=O
InChIKey: KKWSGDOGTQHPLH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.22, ALogP 1.9, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(O)c2Br)c1
InChIKey: MLZKEZMNFXKOSD-IFRROFPPSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 457.12, ALogP 3.49, HBA 5, HBD 4, PSA 93.95, QED 0.31
Compound (SMILES): O=c1[nH]cc(Br)cc1O
InChIKey: KXBXUHWCODHRHK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 190, ALogP 0.84, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1c[nH]c(=O)c(O)c1
InChIKey: PFHHABHGGIZPKH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.25, HBA 3, HBD 3, PSA 82.19, QED 0.81
Compound (SMILES): O/N=C(\C=C\c1ccccn1)c1cc2ccccc2cc1O
InChIKey: PAWCTJZEOWMYTA-PVZDWBGRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in L-DOPA oxidase activity using L-DOPA substrate
Measurement: IC50 = 20250 nM (pChEMBL 4.690000057220459)
Descriptors: MW 290.32, ALogP 3.83, HBA 4, HBD 2, PSA 65.71, QED 0.44
Compound (SMILES): O/N=C(\C=C\c1cccnc1)c1cc2ccccc2cc1O
InChIKey: UXEHZBQCLASJCR-CUNZPLHLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in L-DOPA oxidase activity using L-DOPA substrate
Measurement: IC50 = 12220 nM (pChEMBL 4.909999847412109)
Descriptors: MW 290.32, ALogP 3.83, HBA 4, HBD 2, PSA 65.71, QED 0.44
Compound (SMILES): N=C1N[C@@]23[C@H]([C@H]4NC(=N)N2C[C@](OS(=O)(=O)O)(C[C@H]2[C@@H](CO)CON2C4=O)C3(O)O)N1COC(=O)NO
InChIKey: BJJIKPMJNDTIHW-FGWFJEOOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 channel (unknown origin) expressed in Xenopus laevis oocytes by two-electrode oocyte voltage-clamp method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 552.48, ALogP -5.42, HBA 13, HBD 10, PSA 290.63, QED 0.07
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: URSQNPPONHUJDL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 4.71, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnn2C2CNC2)cc1F
InChIKey: XGPDJOZWOGPDLD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK cells by patch clamp electrophysiology assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 574.97, ALogP 4.95, HBA 9, HBD 2, PSA 111.03, QED 0.3
Compound (SMILES): CCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(Cl)cc1
InChIKey: RCMKNRGLZJMAPU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK cells by patch clamp electrophysiology assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.94, ALogP 4.67, HBA 6, HBD 1, PSA 94.59, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(COc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: MLYVMULYAYFYCD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK cells by patch clamp electrophysiology assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.34, ALogP 3.66, HBA 5, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIKey: QYZZXKNSEMQMLY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK cells by patch clamp electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.29, ALogP 4.28, HBA 6, HBD 1, PSA 97.83, QED 0.47
Compound (SMILES): Cc1nocc1C(=O)Nc1cnc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: UBQLVMPNILRISI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of tetrodotoxin-sensitive NaV1.8 channel in human SHSY-5Y cells
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.64, ALogP 4.23, HBA 6, HBD 2, PSA 106.93, QED 0.64
Compound (SMILES): CO[C@H](C)[C@H](N)c1nc2cc(-c3ccc(C#N)c(F)c3)ccc2[nH]1
InChIKey: QNSXLSICBOVXLH-QGHHPUGFSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 channel in HEK cells by patch clamp electrophysiology assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 324.36, ALogP 3.28, HBA 4, HBD 2, PSA 87.72, QED 0.77
Compound (SMILES): CN1CC[C@]2(CC[C@@H](c3cc(-c4cccc(OC(F)(F)F)c4)ccn3)N2)C1=O
InChIKey: PQMSYXWLWIWNLV-QFBILLFUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells treated for 120 secs by QPatch assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.39, ALogP 3.67, HBA 4, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cc1cc(-c2ccc(C(F)(F)F)cc2)nc([C@@H]2CC[C@]3(CCN(C)C3=O)N2)n1
InChIKey: GCZUIPVRHLYYOG-HNAYVOBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells treated for 120 secs by QPatch assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.41, ALogP 3.5, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): Cc1ccc(OCC(C)C)c(-c2cccc([C@@H]3CC[C@]4(CCN(C)C4=O)N3)c2F)c1
InChIKey: DWDZLPOFUIIPFC-SQJMNOBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells treated for 120 secs by QPatch assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.53, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)c(F)c2)cc1F
InChIKey: VWHRVYJZRBRKQE-STQMWFEESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 518.97, ALogP 4.18, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): Nc1nc2cc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)ccc2[nH]1
InChIKey: NLTQZTZBFNPMDH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.96, ALogP 5.19, HBA 8, HBD 3, PSA 135.88, QED 0.27
Compound (SMILES): O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(O[C@H]2C3CC4CC2C[C@](Cl)(C4)C3)cc1F
InChIKey: QHMLHLDDXYHXGR-DKHVBLOVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.01, ALogP 3.95, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CNS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(OCC(C)C)c(Cl)c2)cc1F
InChIKey: JUNVHJRBBDXQAH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.32, ALogP 3.55, HBA 6, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: JVPKVUZEGMOKEC-FMSJUDGMSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU3
Assay: Inhibition of mouse NaV1.6 channel by two-electrode voltage-clamp method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1885.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(N)=O
InChIKey: KBMOQADPISZNMQ-NNOVXWPFSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08104
Assay: Inhibition of rat NaV1.3 channel
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 3993.65
Compound (SMILES): CCCc1cc(=O)n2nc(N)c(C#N)c2[nH]1
InChIKey: IYEXQYTYYFPSSC-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.23, ALogP 0.43, HBA 5, HBD 2, PSA 99.97, QED 0.76
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccccc3)c(C#N)c2[nH]1
InChIKey: NVNQDCUFKOVXML-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.36, ALogP 2.46, HBA 5, HBD 2, PSA 85.98, QED 0.76
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(C)cc3)c(C#N)c2[nH]1
InChIKey: RADANOCNJRKMJE-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 2, PSA 85.98, QED 0.76
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Cl)c(C)c3)c(C#N)c2[nH]1
InChIKey: XQTYRRBQXLTDCJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.83, ALogP 3.42, HBA 5, HBD 2, PSA 85.98, QED 0.73
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3OC)c(C#N)c2[nH]1
InChIKey: XWUOTXYWYOZTKD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.83, ALogP 3.12, HBA 6, HBD 2, PSA 95.21, QED 0.69
Compound (SMILES): CCCc1cc(=O)n2nc(NCC3CCOCC3)c(C#N)c2[nH]1
InChIKey: FPDLCPIYUXUNLV-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.38, ALogP 1.69, HBA 6, HBD 2, PSA 95.21, QED 0.88
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Cl)nc3)c(C#N)c2[nH]1
InChIKey: ZXFPEPIRUACBBY-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.79, ALogP 2.51, HBA 6, HBD 2, PSA 98.87, QED 0.69
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Br)cn3)c(C#N)c2[nH]1
InChIKey: QYDQCSIWFUOYLI-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.24, ALogP 2.62, HBA 6, HBD 2, PSA 98.87, QED 0.7
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Cl)c(F)c3)c(C#N)c2[nH]1
InChIKey: KPWSBCGDZSSIEA-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 359.79, ALogP 3.25, HBA 5, HBD 2, PSA 85.98, QED 0.73
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1
InChIKey: QDXXWCALNXJCLJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.79, ALogP 3.25, HBA 5, HBD 2, PSA 85.98, QED 0.73
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
InChIKey: SFUVDTPAOHEGCQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.78, ALogP 3.39, HBA 5, HBD 2, PSA 85.98, QED 0.71
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
InChIKey: CAMWPIUNZCCFGO-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.24, ALogP 3.36, HBA 5, HBD 2, PSA 85.98, QED 0.68
Compound (SMILES): CCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
InChIKey: DNEDXVGMEZADAL-SNVBAGLBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.27, ALogP 3.92, HBA 5, HBD 2, PSA 85.98, QED 0.66
Compound (SMILES): CCCc1cc(=O)n2nc(N[C@@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
InChIKey: DNEDXVGMEZADAL-JTQLQIEISA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.27, ALogP 3.92, HBA 5, HBD 2, PSA 85.98, QED 0.66
Compound (SMILES): CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1
InChIKey: MRXJYWNXFPIXSE-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.82, ALogP 3.64, HBA 5, HBD 2, PSA 85.98, QED 0.69
Compound (SMILES): CCCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
InChIKey: SWJQPXLLWWTXEP-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 418.27, ALogP 3.75, HBA 5, HBD 2, PSA 85.98, QED 0.64
Compound (SMILES): CCCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
InChIKey: XOUOCOIKESRPGE-LLVKDONJSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 432.3, ALogP 4.31, HBA 5, HBD 2, PSA 85.98, QED 0.61
Compound (SMILES): CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
InChIKey: DJMVKKGOGVHJBN-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.81, ALogP 3.78, HBA 5, HBD 2, PSA 85.98, QED 0.67
Compound (SMILES): CCCCc1cc(=O)n2nc(NCc3c(F)cc(Br)cc3F)c(C#N)c2[nH]1
InChIKey: RNTADYQUVFFLBL-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.26, ALogP 3.89, HBA 5, HBD 2, PSA 85.98, QED 0.61
Compound (SMILES): CCCc1cc(=O)n2nc(C(=O)Nc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: YVDPBARKPMIGEF-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.79, ALogP 2.75, HBA 5, HBD 2, PSA 103.05, QED 0.75
Compound (SMILES): CCCc1cc(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2[nH]1
InChIKey: IBJDXQJWRXJZBH-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.36, ALogP 1.01, HBA 5, HBD 1, PSA 94.26, QED 0.91
Compound (SMILES): CCOc1nn2c(=O)cc(C)[nH]c2c1C#N
InChIKey: PLQZUWHPLCPKFP-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 218.22, ALogP 0.6, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): N#Cc1cnn2c(=O)cc(Cc3ccccc3)[nH]c12
InChIKey: RAGSEECOXCGMEQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.26, ALogP 1.49, HBA 4, HBD 1, PSA 73.95, QED 0.75
Compound (SMILES): CCc1cc(=O)n2nc(C)c(C#N)c2[nH]1
InChIKey: BEASIHRTQREINR-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 > 630957.34 nM (pChEMBL 3.200000047683716)
Descriptors: MW 202.22, ALogP 0.77, HBA 4, HBD 1, PSA 73.95, QED 0.74
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)nc2[nH]1
InChIKey: XWQCDOISHBZRCV-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.23, ALogP 2.74, HBA 5, HBD 2, PSA 75.08, QED 0.73
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)nc2[nH]1
InChIKey: QLPGXQMPWQJSRY-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.78, ALogP 2.64, HBA 5, HBD 2, PSA 75.08, QED 0.76
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: WMUCQGGTSRVMIG-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.8, ALogP 3.11, HBA 5, HBD 2, PSA 85.98, QED 0.75
Compound (SMILES): CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)c(C#N)c2[nH]1
InChIKey: GMDLGHAFIFMKDB-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.25, ALogP 3.22, HBA 5, HBD 2, PSA 85.98, QED 0.71
Compound (SMILES): N#Cc1c(NCc2ccc(Cl)cc2)nn2c(=O)cc(Cc3ccccc3)[nH]c12
InChIKey: JOQARTIGIMJAEW-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.85, ALogP 3.75, HBA 5, HBD 2, PSA 85.98, QED 0.54
Compound (SMILES): CCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: KCVHOGJCAOLLBX-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.78, ALogP 2.72, HBA 5, HBD 2, PSA 85.98, QED 0.77
Compound (SMILES): CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: BRPLBEUKOQOJSJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.83, ALogP 3.5, HBA 5, HBD 2, PSA 85.98, QED 0.71
Compound (SMILES): CC(C)Cc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: BYFQDGDBNKQXRS-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.83, ALogP 3.36, HBA 5, HBD 2, PSA 85.98, QED 0.73
Compound (SMILES): CC(C)CCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: YGEXDTAUIAPANK-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.86, ALogP 3.75, HBA 5, HBD 2, PSA 85.98, QED 0.69
Compound (SMILES): COCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: CQBYPPBCQWDYGJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.77, ALogP 2.31, HBA 6, HBD 2, PSA 95.21, QED 0.74
Compound (SMILES): N#Cc1c(NCc2ccc(Cl)cc2)nn2c(=O)cc(Cc3ccoc3)[nH]c12
InChIKey: VPLKMWNWPCTWQD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 379.81, ALogP 3.34, HBA 6, HBD 2, PSA 99.12, QED 0.55
Compound (SMILES): CCCc1cc(=O)n2nc(NCCc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: JNCFWBHOUIQEOO-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.83, ALogP 3.15, HBA 5, HBD 2, PSA 85.98, QED 0.71
Compound (SMILES): CCCc1cc(=O)n2nc(CNc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: UXXOXYOMWNEXBJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.8, ALogP 3.11, HBA 5, HBD 2, PSA 85.98, QED 0.75
Compound (SMILES): CCCc1cc(=O)n2nc(COc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: CGDCFMGSSFNMKZ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.79, ALogP 3.08, HBA 5, HBD 1, PSA 83.18, QED 0.77
Compound (SMILES): CCCc1cc(=O)n2nc(OCc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: BHBXITAHRXQMFN-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.79, ALogP 3.08, HBA 5, HBD 1, PSA 83.18, QED 0.77
Compound (SMILES): CCCc1cc(=O)n2nc(CCc3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: VOAHTYPZTOBTPB-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.81, ALogP 3.29, HBA 4, HBD 1, PSA 73.95, QED 0.77
Compound (SMILES): CCCc1cc(=O)n2nc(NC(=O)c3ccc(Cl)cc3)c(C#N)c2[nH]1
InChIKey: ANHSTEBNHFWYNU-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by fluorescent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.79, ALogP 2.75, HBA 5, HBD 2, PSA 103.05, QED 0.75
Compound (SMILES): Fc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: ZLHBKTQYJQZOKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 348.75, ALogP 5.31, HBA 1, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): O/N=C(\C=C\c1ccncc1)c1cc2ccccc2cc1O
InChIKey: XBZDWMURTIRIFP-AAUJSHSYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in L-DOPA oxidase activity using L-DOPA substrate
Measurement: IC50 = 19450 nM (pChEMBL 4.710000038146973)
Descriptors: MW 290.32, ALogP 3.83, HBA 4, HBD 2, PSA 65.71, QED 0.44