lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: OAPYTGRTTIFJOZ-VJBWXMMDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 576.65, ALogP 2.13, HBA 8, HBD 3, PSA 180.29, QED 0.26
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: VNEWHRUAJXGKHM-AYEHBTSNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 691.74, ALogP 1.09, HBA 10, HBD 5, PSA 246.69, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: CIZRYSKNRLNVSU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 422.49, ALogP 4.54, HBA 5, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P19224
Assay: Inhibition of AZT glucuronidation by human recombinant UGT1A6
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.55, ALogP 4.37, HBA 6, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): CCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(Cl)C(Cl)(Cl)Cl
InChIKey: SWYHBWPZVINSGA-QMFQWXHFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1067.76
Compound (SMILES): CCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: OLILGIWITNAURN-NCZOIPPDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1023.02
Compound (SMILES): CCN1CCN2CC(c3ccccc3)c3ccccc3C2C1
InChIKey: ALJBIHSYMDQUHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 292.43, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CN1CCN2CC(c3ccc(N)cc3)c3ccccc3C2C1
InChIKey: MQYSOFADODEXLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.41, ALogP 2.7, HBA 3, HBD 1, PSA 32.5, QED 0.82
Compound (SMILES): CN1CCN2CC(c3ccc(O)cc3)c3ccccc3C2C1
InChIKey: KNYDPQMSVNKMHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 294.4, ALogP 2.83, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding potency for Nicotinic acetylcholine receptor alpha-7 (rat brain)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): c1ccc(C2CN3CCNCC3c3ccccc32)cc1
InChIKey: IVDVHWNKPARSHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 264.37, ALogP 2.78, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCCC)cc1
InChIKey: LIPFBXPZJPFEMC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 388.47, ALogP 3.42, HBA 5, HBD 2, PSA 78.35, QED 0.61
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccccc2[N+](=O)[O-])cc1
InChIKey: OAWSIVPEPUPFRS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.51, ALogP 4.12, HBA 7, HBD 2, PSA 121.49, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccncc2)nnc1Cl
InChIKey: SPPRTXLXIZNGFC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.77, ALogP 3.12, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTP gammaS binding assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(O)nc2cc(O)ccc12
InChIKey: MYEVEFULPUKTSZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 175.19, ALogP 1.95, HBA 3, HBD 2, PSA 53.35, QED 0.64
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1
InChIKey: AOJJSUZBOXZQNB-SNFLSGHGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): c1ccc2c(c1)cc1n2CCNC1
InChIKey: AEIDURNZWCNQIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 172.23, ALogP 1.74, HBA 2, HBD 1, PSA 16.96, QED 0.64
Compound (SMILES): COc1ccc2cc3n(c2c1)CCNC3
InChIKey: TXOXRFRYYDBUAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): COc1ccc2c(c1)cc1n2CCNC1
InChIKey: OCHMVUBCWNSWJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): c1ccc2c(c1)nc1n2CCNC1
InChIKey: CVGPZQMGLKRVJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 173.22, ALogP 1.14, HBA 3, HBD 1, PSA 29.85, QED 0.65
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cnc(Br)cn3)cccc12
InChIKey: DFVPVSOUYKGHAX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.29, ALogP 3.26, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): C/C(=C(/C)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: XPINIPXARSNZDM-VAWYXSNFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.3, ALogP 4.05, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Cc1cc(Cl)nnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: WTGLGALNVFXVHG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.87, ALogP 3.46, HBA 5, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): c1ccc2oc(C3=NCCN3)cc2c1
InChIKey: YTJOHEUHUVBKSB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 186.21, ALogP 1.78, HBA 3, HBD 1, PSA 37.53, QED 0.74
Compound (SMILES): COC(=O)Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: VEMSBPBTPDEDKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 247.3, ALogP 1.87, HBA 4, HBD 2, PSA 63.25, QED 0.84
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cn1
InChIKey: CKXWRJNYEPKBPI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 209.68, ALogP 1.74, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: FVNZFSAGJPHSHT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.28, ALogP 4.12, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor (hAR) expressed in CV-1 cells; not active
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(CCl)Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: XUSGODCXISXICT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 265.74, ALogP 1.87, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Cl)cc3)cccc12
InChIKey: TWRCAICAMBKPHB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.87, ALogP 4.36, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): NC(=O)c1cc(-c2ccc(Br)cc2)nnc1Cl
InChIKey: GMHRNVGOQRUVJY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.55, ALogP 2.66, HBA 3, HBD 1, PSA 68.87, QED 0.93
Compound (SMILES): NC(=O)c1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1Cl
InChIKey: NLZRDPPRTVFTDO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 388.84, ALogP 2.7, HBA 5, HBD 2, PSA 115.04, QED 0.7
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2
InChIKey: CFSOJZTUTOQNIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro binding affinity for human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=[N+]=[N-])cc2C1=O
InChIKey: ORJZGDWYWRKAAI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.37, ALogP 3.36, HBA 6, HBD 0, PSA 113.19, QED 0.36
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Br)nc3)cccc12
InChIKey: HFDGZOCJFKXXRM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.31, ALogP 3.86, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cnc(Cl)cn3)cccc12
InChIKey: QVIHMHNAXFQPQO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.84, ALogP 3.15, HBA 5, HBD 1, PSA 75.19, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)nnc1Cl
InChIKey: ITVVHDVEUCIDCR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.1, ALogP 2.55, HBA 3, HBD 1, PSA 68.87, QED 0.91
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)c(Cl)c2)nnc1Cl
InChIKey: KDKSKQDQOWCHFF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 286.09, ALogP 2.69, HBA 3, HBD 1, PSA 68.87, QED 0.92
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: SDPKJSTYXVTUGF-CHBIXXAASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1066.04
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c(Cl)nn2)cc1
InChIKey: MZQJGTOODHEIIB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 263.68, ALogP 1.9, HBA 4, HBD 1, PSA 78.1, QED 0.92
Compound (SMILES): CS(=O)(=O)c1c(F)cc(-c2cc(C(N)=O)c(Cl)nn2)cc1F
InChIKey: XMRJIMYTGHJRAT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.73, ALogP 1.58, HBA 5, HBD 1, PSA 103.01, QED 0.91
Compound (SMILES): O=C1NCCN(c2cccnc2)N1
InChIKey: STPWRBQEZQQXKR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 178.2, ALogP 0.12, HBA 3, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CNC(=O)c1cc(-c2ccncc2)nnc1Cl
InChIKey: KLHZPEZDSHYCQP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.67, ALogP 1.55, HBA 4, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cn1
InChIKey: KMWSOKYMPGSVHO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.42, ALogP 2.81, HBA 5, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FGGKNQBFBQZFPS-SKNWQNFNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1741.94
Compound (SMILES): CCCCC(=O)N(CCC)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: MJWLGFOPOTZIDL-JKPMNOKBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 956.06, ALogP -2.13, HBA 13, HBD 11, PSA 376.45, QED 0.04
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LNKSYCFGGZFXOF-SNXMAQIISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1021.05
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)C(=O)OCC
InChIKey: RVVJADZROFIWOK-POVHYMBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 972.02, ALogP -3.75, HBA 15, HBD 11, PSA 402.75, QED 0.02
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)CBr
InChIKey: JVVKFOUHRHSJLO-UVTIEPFQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 992.88, ALogP -2.92, HBA 13, HBD 11, PSA 376.45, QED 0.03
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)nnc1Cl
InChIKey: SYRDOLQNAYZUOF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.87, ALogP 3.46, HBA 5, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2ccncc2)nnc1Cl
InChIKey: DJUJHVXAIYTWRW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 263.68, ALogP 2.37, HBA 5, HBD 0, PSA 64.97, QED 0.8
Compound (SMILES): Cc1cc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: YMGNXXUWTUHJRZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 420.33, ALogP 4.17, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cnc(Br)nc3)cccc12
InChIKey: PBZQPEYJZSYMNV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.29, ALogP 3.26, HBA 5, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Cl)nc3)cccc12
InChIKey: KWCGGSGQFPVERL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.85, ALogP 3.76, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nnc1Cl
InChIKey: KKLCZAZTLFFBPO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.65, ALogP 2.91, HBA 3, HBD 1, PSA 68.87, QED 0.93
Compound (SMILES): CCC1CCN=C(N)C1
InChIKey: CTTYZHUIOUHYSM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: MTYAYRDXCSXATC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I by esterase assay method.
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc(C#N)cc1
InChIKey: NTEASMVUUJNOFR-OAHAANARSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1001.06
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: HFPPEKKPSWSCMJ-PCCNZKBJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1066
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTJKCURZLVYWGQ-CHBIXXAASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1112.04
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig arteria
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): CCC1CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: YNKWXKPDLGJQBC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.28, ALogP 3.95, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: XCAOBUOTWGIJFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 297.28, ALogP 3.95, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc2ccccc12
InChIKey: ZFIFHAKCBWOSRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I by esterase assay method.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 207.25, ALogP 1.49, HBA 2, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3
InChIKey: XJDJBMLMMBPNGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 269.22, ALogP 3.17, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FXNSVEQMUYPYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 200.26, ALogP -0.16, HBA 3, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2cc(C(N)=O)c(Cl)nn2)cc1
InChIKey: MJSNOYCVFIDYRY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.67, ALogP 1.77, HBA 4, HBD 1, PSA 92.66, QED 0.89
Compound (SMILES): CN1CCCCC1=N
InChIKey: SPUOAGXTYHGYSF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 112.18, ALogP 1.08, HBA 1, HBD 1, PSA 27.09, QED 0.5
Compound (SMILES): NC1=NC(CC2CCCCC2)CCC1
InChIKey: GFAXMTCFGXNOQD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 194.32, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): NC1=NC(Cc2ccccc2)CCC1
InChIKey: SGCVJGBIFFHASJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 188.27, ALogP 2.14, HBA 2, HBD 1, PSA 38.38, QED 0.76
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3C(F)(F)F
InChIKey: NRQQDFFSJPVQFQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.22, ALogP 4.27, HBA 3, HBD 1, PSA 42.24, QED 0.58
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(Cl)C(Cl)(Cl)Cl
InChIKey: YTZPTXBHHHROKG-KJDAPUDISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1081.79
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OCC(Cl)(Cl)Cl
InChIKey: LCMDIWJJNRUJBV-ZYZBBMSPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1047.34
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)CCl
InChIKey: BBCTXECQSODUJA-UVTIEPFQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 948.42, ALogP -3.08, HBA 13, HBD 11, PSA 376.45, QED 0.03
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3C(F)(F)C(F)(F)F
InChIKey: YRBHIOJIJNNVRF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.23, ALogP 4.91, HBA 3, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccccc1
InChIKey: NRDWCPRAYPDIAV-PFPONLIYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 992.05, ALogP -1.64, HBA 14, HBD 11, PSA 385.68, QED 0.05
Compound (SMILES): CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: DRCWBQAOFNLXIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 345.79, ALogP 2.68, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: NMPSQLMXBXAXQZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonistic activity against human progesterone receptor (hPR)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.29, ALogP 4.42, HBA 3, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CCC1CCN(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: UJFDYZLNPGPIRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 311.3, ALogP 4.15, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccccn2)cc1
InChIKey: NOSAAJVWVAGBEH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 437.5, ALogP 3.61, HBA 6, HBD 2, PSA 91.24, QED 0.43
Compound (SMILES): CCCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: VTRALRXIBUAIMP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 311.3, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIKey: IWTLSNQWFCQMPR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.52, ALogP 3.91, HBA 6, HBD 3, PSA 115.65, QED 0.33
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)nnc1Cl
InChIKey: WFMVJXMPCFFSTK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 234.65, ALogP 1.29, HBA 4, HBD 1, PSA 81.76, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C[C@@H](C)N)c1
InChIKey: LATVFYDIBMDBSY-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2S1
InChIKey: FWWKIYPMUZVMQG-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.56, ALogP 5.96, HBA 4, HBD 2, PSA 67.2, QED 0.38
Compound (SMILES): C[C@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12.Cl
InChIKey: OOIFSTYDVQDIPJ-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 283.25, ALogP 4.09, HBA 3, HBD 1, PSA 52.3, QED 0.77
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChIKey: AKJHMTWEGVYYSE-FXILSDISSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against Retinoic acid receptor gamma
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 391.56, ALogP 6.86, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.36, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): O=C(C(=O)N1CCCCC1C(=O)OCCCc1cccnc1)c1ccccc1
InChIKey: QDJFUMQNAWRXOP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.44, ALogP 2.82, HBA 5, HBD 0, PSA 76.57, QED 0.32
Compound (SMILES): CCC1Nc2cc3oc(=O)cc(C(F)(F)F)c3cc2CC1C
InChIKey: GTZWEKOQKQIWQD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 311.3, ALogP 4.19, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc(Cl)cc1
InChIKey: OUSIUPACNLAOCH-SNXMAQIISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1026.49
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccccc1[N+](=O)[O-]
InChIKey: MKQSTFVMNIZSOJ-MQQAQDHQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1037.05
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: MQBSPHKUEZQPIL-SNXMAQIISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1037.05
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-HUFXEGEASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QOAXQANKSMHFKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Ability to block activation of acetylcholine-stimulated currents in human alpha-7 homomers expressed in oocytes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1
InChIKey: QWTLDQHYZZGSAB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 2.9, HBA 6, HBD 1, PSA 84.42, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1
InChIKey: DMZKKCRZCZZBAT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 358.42, ALogP 2.51, HBA 6, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: IHJCXVZDYSXXFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 285.73, ALogP -0.78, HBA 5, HBD 3, PSA 146.34, QED 0.61
Compound (SMILES): NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: NOOBQTYVTDBXTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 230.27, ALogP 0.65, HBA 5, HBD 2, PSA 93.28, QED 0.75
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIKey: ZRRBFQWDNYWGBK-POVHYMBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1075.39
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of M1-ACh receptor-FLASH/CFP expressed in HEK293 cells assessed as FRET signal
Measurement: EC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): COC(=O)C1=CCCNC1
InChIKey: DYPLDWLIOGXSSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 141.17, ALogP 0.08, HBA 3, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: OKRFHYPBASVVOM-SBQCDYCGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 820.85, ALogP 0.44, HBA 12, HBD 7, PSA 313.09, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: VTYMYWVZWBJVJC-FAFZIYIWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Michaelis-Menten constant was determined against Hepatitis C virus NS3 protease and represented as Km
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 921.96, ALogP -0.7, HBA 14, HBD 9, PSA 362.42, QED 0.05
Compound (SMILES): C=CCOc1noc2c1CNCC2.Cl
InChIKey: OHZDCLVTEMUSFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 180.21, ALogP 0.89, HBA 4, HBD 1, PSA 47.29, QED 0.7
Compound (SMILES): Cl.c1ccc(COc2noc3c2CNCC3)cc1
InChIKey: KNQQDOUAUHGRHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.27, ALogP 1.9, HBA 4, HBD 1, PSA 47.29, QED 0.87
Compound (SMILES): CCN1CCc2onc(OC)c2C1.Cl
InChIKey: NXWHMHNUXVMTKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 182.22, ALogP 1.06, HBA 4, HBD 0, PSA 38.5, QED 0.69
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O
InChIKey: ZIGMMUKDYCABPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.39, ALogP 2.47, HBA 6, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O
InChIKey: UYPWOMKFYXODIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.43, ALogP 3.15, HBA 7, HBD 0, PSA 76.79, QED 0.46
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YEFHNGFTBDKXBC-FZIRJUHISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1052.15
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc(/N=N\c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: QTBBQYWWGOKLHG-VGFMVZORSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1125.16
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: QXULOGYJVMSJSZ-SNXMAQIISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1058.11
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Sc1ccc(Cl)cc1
InChIKey: VULRHKJVSPXIMU-SNXMAQIISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 1042.56