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(N)C(=O)NCCC(=O)N[C@H](CCCNC(=N)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: ZEUWFZHBEWVEMC-JEVZNQIMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opiod receptor
Measurement: IC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 1900.2
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCC(=O)NCC(N)C(=O)N[C@H](CCCNC(=N)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: OJWZVPUNAMKNKB-GYSQCMLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opiod receptor
Measurement: IC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1970.34
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@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=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: GRBZWBWIEMMTTK-YMDRHFLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opiod receptor
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1716.01
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1csc(CO)n1)c(=O)n2C
InChIKey: WAJMUAXEJMKCTN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 429.51, ALogP -0.67, HBA 11, HBD 2, PSA 110.21, QED 0.52
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: XTKKBNBCZVXQHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 458.53, ALogP 0.63, HBA 10, HBD 1, PSA 102.87, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCN3CCC[C@H]3C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: YOIDGLSHFQOOPQ-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 498.59, ALogP 1.5, HBA 10, HBD 0, PSA 94.08, QED 0.39
Compound (SMILES): CC#CCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: KWLBGSBYPMLKSV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.54, ALogP 2.21, HBA 9, HBD 0, PSA 90.84, QED 0.44
Compound (SMILES): CC#CCn1c(OCC)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: HAGSIEOHWJJRAJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.46, ALogP 1.62, HBA 9, HBD 0, PSA 96.83, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](NC(C)=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: KWOITPIVEAFNPU-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 514.59, ALogP 1.32, HBA 10, HBD 1, PSA 119.94, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: DSWAGYWVBOPCRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.51, ALogP 0.16, HBA 10, HBD 1, PSA 119.94, QED 0.42
Compound (SMILES): CC#CCn1c(N2CC(=O)N[C@H](CO)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: QQSHPPSZQGKKKZ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 502.54, ALogP -0.48, HBA 11, HBD 2, PSA 140.17, QED 0.35
Compound (SMILES): CC#CCn1c(NCC(N)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: RZPCHLODCYWHHR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.47, ALogP 0.12, HBA 10, HBD 2, PSA 142.72, QED 0.4
Compound (SMILES): CC#CCn1c(NCCNC(C)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: OVDBWDKZXAHLQC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.53, ALogP 0.77, HBA 10, HBD 2, PSA 128.73, QED 0.3
Compound (SMILES): CC#CCn1c(NCCNC(=O)c2ccncc2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: PDABINUKHOPLSW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.58, ALogP 1.46, HBA 11, HBD 2, PSA 141.62, QED 0.22
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ncc3ccccc3n1)c(=O)n2C
InChIKey: VRTOOOCTSFPNKK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 444.5, ALogP 0.32, HBA 10, HBD 1, PSA 102.87, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(OC)c3ccccc3n1)c(=O)n2C
InChIKey: ICGAEPJGOWMJHL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.53, ALogP 0.33, HBA 11, HBD 1, PSA 112.1, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3n1)c(=O)n2C
InChIKey: MPCZXSZLJFPPNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.51, ALogP 0.93, HBA 9, HBD 1, PSA 89.98, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3c1)c(=O)n2C
InChIKey: QGJYYEJQQULMQW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.52, ALogP 1.53, HBA 8, HBD 1, PSA 77.09, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: DBTOZHJCIOAMKU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.46, ALogP 0.38, HBA 8, HBD 1, PSA 77.09, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C
InChIKey: GYXICOZOUBFEBB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.47, ALogP 0.25, HBA 9, HBD 1, PSA 100.88, QED 0.61
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-c3ccccc3C#N)cc1)c(=O)n2C
InChIKey: XWOWMFUROHFPDC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 493.57, ALogP 1.92, HBA 9, HBD 1, PSA 100.88, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C
InChIKey: ZCFQBRPVMCXOFB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.54, ALogP 0.27, HBA 11, HBD 1, PSA 107.8, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-n3cccn3)cc1)c(=O)n2C
InChIKey: LLSLOKCHFHZSMD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 458.53, ALogP 0.56, HBA 10, HBD 1, PSA 94.91, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-n3cncn3)cc1)c(=O)n2C
InChIKey: QTRAUDRYPUKVTJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.51, ALogP -0.04, HBA 11, HBD 1, PSA 107.8, QED 0.42
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIKey: CLMMUIFTZCNAEV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP -0.7, HBA 9, HBD 1, PSA 107.05, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1cccnc1)c(=O)n2C
InChIKey: HWLNXHIHLSWJCY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP -0.7, HBA 9, HBD 1, PSA 107.05, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2C
InChIKey: LYEMLBYRHZUXMO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP -0.7, HBA 9, HBD 1, PSA 107.05, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C(C)C)c(=O)n2C
InChIKey: KVIAOWZGZUXQTJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.45, ALogP 0.43, HBA 8, HBD 1, PSA 91.08, QED 0.8
Compound (SMILES): Cn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: RPESRISFHLQVAU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.27, ALogP -2.1, HBA 7, HBD 2, PSA 105.02, QED 0.62
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: XAZRCYKGPXDOLZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.32, ALogP -1.62, HBA 7, HBD 2, PSA 105.02, QED 0.65
Compound (SMILES): COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3C)n(C)c2=O)nc2ccccc12
InChIKey: RWMKXTVJZREUEY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.46, ALogP -0.63, HBA 11, HBD 1, PSA 129.17, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1nc(OC)c3ccccc3n1)c(=O)n2C
InChIKey: SHWBAHDKEFNAPF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.51, ALogP -0.14, HBA 11, HBD 1, PSA 129.17, QED 0.38
Compound (SMILES): COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3CC=C(C)C)n(C)c2=O)nc2ccccc12
InChIKey: MRKSYLBCSFTSHV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.55, ALogP 0.8, HBA 11, HBD 1, PSA 129.17, QED 0.38
Compound (SMILES): COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3CCC=C(C)C)n(C)c2=O)nc2ccccc12
InChIKey: PKFCGTNFRJEGRX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.58, ALogP 1.19, HBA 11, HBD 1, PSA 129.17, QED 0.36
Compound (SMILES): COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3Cc3ccccc3)n(C)c2=O)nc2ccccc12
InChIKey: LLFDGRBHHVEVHI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.56, ALogP 0.88, HBA 11, HBD 1, PSA 129.17, QED 0.35
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: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
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), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2R expressed in HEK293 cell membranes by liquid scintillation counting in based radioligand competition assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
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 V599E mutant (unknown origin) after 40 mins by scintillation counting analysis
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.51, ALogP 4.57, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1ccc(O)c(O)c1
InChIKey: CWRUTGQUQZFVCX-RQZCQDPDSA-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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 15200 nM (pChEMBL 4.820000171661377)
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: 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 = 900 nM (pChEMBL 6.050000190734863)
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: 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 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: 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 = 7300 nM (pChEMBL 5.139999866485596)
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: 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 = 12100 nM (pChEMBL 4.920000076293945)
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: 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 = 13300 nM (pChEMBL 4.880000114440918)
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: 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 = 24500 nM (pChEMBL 4.610000133514404)
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: 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 = 1800 nM (pChEMBL 5.75)
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: 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 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: 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 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: 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 = 630 nM (pChEMBL 6.199999809265137)
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)C1(c2ccccc2)CCCCC1
InChIKey: VASRLGGROGPLPH-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 325.41, ALogP 3.62, HBA 3, HBD 3, PSA 69.56, QED 0.75
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1CCCC1
InChIKey: DOASLAQSIJAEFF-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 = 24600 nM (pChEMBL 4.610000133514404)
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: 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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 263.34, ALogP 2.68, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=C(Cc1ccc(N2CCOCC2)cc1)NCc1ccc(O)c(O)c1
InChIKey: HAEOPMKCJVQCFY-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 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: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: 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): O=C(NCc1ccc(O)c(O)c1)Nc1ccc(Cl)cc1
InChIKey: CCDOERLDZIKXEB-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 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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.25, ALogP 1.63, HBA 4, HBD 2, PSA 70.91, QED 0.68
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(O)c2Br)c1
InChIKey: MLZKEZMNFXKOSD-IFRROFPPSA-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 457.12, ALogP 3.49, HBA 5, HBD 4, PSA 93.95, QED 0.31
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 at 5 uM by Dixon plot
Measurement: Ki = 11050 nM (pChEMBL 4.960000038146973)
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 at 5 uM by Dixon plot
Measurement: Ki = 6460 nM (pChEMBL 5.190000057220459)
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 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of NaV1.4 channel (unknown origin) expressed in Xenopus laevis oocytes by two-electrode oocyte voltage-clamp method
Measurement: IC50 = 0.062 nM (pChEMBL 10.210000038146973)
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 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 channel 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)(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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 channel expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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 4 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q9ER60
Assay: Inhibition of mouse NaV1.4 channel by two-electrode voltage-clamp method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of rat NaV1.2 channel
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 3993.65
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.83, ALogP 3.42, HBA 5, HBD 2, PSA 85.98, QED 0.73
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.24, ALogP 2.62, HBA 6, HBD 2, PSA 98.87, QED 0.7
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
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(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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.26, ALogP 3.89, HBA 5, HBD 2, PSA 85.98, QED 0.61
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 1.01, HBA 5, HBD 1, PSA 94.26, QED 0.91
Compound (SMILES): N#Cc1cnn2c(=O)cc(Cc3ccccc3)[nH]c12
InChIKey: RAGSEECOXCGMEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.26, ALogP 1.49, HBA 4, HBD 1, PSA 73.95, QED 0.75
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.85, ALogP 3.75, HBA 5, HBD 2, PSA 85.98, QED 0.54
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.86, ALogP 3.75, HBA 5, HBD 2, PSA 85.98, QED 0.69
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.83, ALogP 3.15, HBA 5, HBD 2, PSA 85.98, QED 0.71
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
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 BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.81, ALogP 3.29, HBA 4, HBD 1, PSA 73.95, QED 0.77
Compound (SMILES): Fc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: ZLHBKTQYJQZOKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
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 at 5 uM by Dixon plot
Measurement: Ki = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 290.32, ALogP 3.83, HBA 4, HBD 2, PSA 65.71, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=N\O)c2cc3ccccc3cc2O)c(OC)c1
InChIKey: FGOOGNMTMIFHSW-FHZAAABNSA-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 at 5 uM by Dixon plot
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 349.39, ALogP 4.45, HBA 5, HBD 2, PSA 71.28, QED 0.41
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=N\O)c2cc3ccccc3cc2O)c1
InChIKey: FHVGLYSWHLEDFD-IKVRNCAISA-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 at 5 uM by Dixon plot
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 349.39, ALogP 4.45, HBA 5, HBD 2, PSA 71.28, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=N\O)c2cc3ccccc3cc2O)cc1OC
InChIKey: PMHGEVBVKIAZTE-VPKAOOEUSA-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 at 5 uM by Dixon plot
Measurement: Ki = 22950 nM (pChEMBL 4.639999866485596)
Descriptors: MW 349.39, ALogP 4.45, HBA 5, HBD 2, PSA 71.28, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=N\O)c2cc3ccccc3cc2O)cc(OC)c1
InChIKey: DXTLPYQRXVCXMB-SMHSOALZSA-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 at 5 uM by Dixon plot
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 349.39, ALogP 4.45, HBA 5, HBD 2, PSA 71.28, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(Nc3ccccc3)ccc2c(=O)n1O
InChIKey: AURWPQNSZSXFNS-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 269.26, ALogP 1.67, HBA 5, HBD 3, PSA 87.12, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(N3CCCC3)ccc2c(=O)n1O
InChIKey: PBUOGWRHBIQCHZ-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.25, ALogP 0.53, HBA 5, HBD 2, PSA 78.33, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc2c(=O)n(O)c(=O)[nH]c12
InChIKey: PNYRIQYCYVJQLL-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6