lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C=C(\C(N)=C(C#N)C#N)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: FXNVCOQWMFCJKF-NSIKDUERSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 330.3, ALogP 2.81, HBA 6, HBD 2, PSA 147.83, QED 0.65
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): N#Cc1c(-c2ccccc2)c(NCC(=O)NCc2ccco2)n2c(Cl)cccc12
InChIKey: IGMYYDZDXOEORM-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 404.86, ALogP 4.45, HBA 5, HBD 2, PSA 82.47, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccccc2)c(NCc2ccc(Cl)c(Cl)c2)n2c(Cl)cccc12
InChIKey: ZZADCEICHDUGQD-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 426.73, ALogP 7.05, HBA 3, HBD 1, PSA 40.23, QED 0.36
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: YGUAEPGFSSFXID-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.61, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: UQPBKHCSINSRSE-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): Cc1cccc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: NHFACONALCKCDS-DYTRJAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.78, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CCCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: DUJZPCQRFNSYIL-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.42, HBA 5, HBD 0, PSA 40.96, QED 0.41
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: RZGMDABPMIFSBV-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: QRDWGUVCGQETNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 672.78, ALogP 5.83, HBA 12, HBD 1, PSA 119.98, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCOCC4)c(OC)c3)n2)c(OC)c1
InChIKey: GWYGTWXYFRMPAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 659.74, ALogP 5.92, HBA 12, HBD 1, PSA 125.97, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)c(OC)c1
InChIKey: DPLQMNPQGDUUNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 597.72, ALogP 7.06, HBA 9, HBD 1, PSA 98.28, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)c2ccccc2NC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: CRHBMWWUIIIARO-DSJSUDNGSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpb
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 892.07, ALogP 2.44, HBA 9, HBD 9, PSA 287.33, QED 0.12
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN1CCC[C@H]1CN)[C@@H](C)O)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: NOACCCKHROQXEG-PVUMIAEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 796.11, ALogP 3.69, HBA 11, HBD 10, PSA 170.33, QED 0.05
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN[C@@H](CN)CO)[C@@H](C)O)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: JMKRSEHGRYIREO-JQJPHSKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 786.08, ALogP 2.17, HBA 12, HBD 12, PSA 199.35, QED 0.04
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: NMLQMBZOUQBWSW-PEEMADJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 892.25, ALogP 6.29, HBA 10, HBD 10, PSA 158.89, QED 0.02
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
InChIKey: PWBQMVUCCVWDEJ-YVSZZSSPSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL protease
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 630.78, ALogP 3.15, HBA 8, HBD 4, PSA 161.16, QED 0.16
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccoc4)cc3c12
InChIKey: OTFYWELOCYDGRZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.4, ALogP 3.36, HBA 7, HBD 0, PSA 78.22, QED 0.49
Compound (SMILES): NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: NTXYKPCTOOPADC-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea-pig ileum assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 531.75, ALogP 2.79, HBA 7, HBD 6, PSA 119.8, QED 0.18
Compound (SMILES): CCCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: UEMKDTSBXWIJFQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.49, ALogP 4.42, HBA 6, HBD 0, PSA 65.08, QED 0.43
Compound (SMILES): CCc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: CYCNELSQCHFXPX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.47, ALogP 4.03, HBA 6, HBD 0, PSA 65.08, QED 0.46
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(C(C)C)c2c2cc(-c3ccccc3)nn12
InChIKey: NYDAGOJMRNLNAC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.49, ALogP 4.59, HBA 6, HBD 0, PSA 65.08, QED 0.44
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)CNCC(=O)O)Cc3ccccc3C2)cc1
InChIKey: BVPNTCKMLWJKPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 423.47, ALogP -0.09, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): CSCCC(NC(=O)c1cc(-c2ccccc2)oc1C)C(=O)O
InChIKey: IEJWBVLGUKNGAO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.41, ALogP 3.19, HBA 4, HBD 2, PSA 79.54, QED 0.81
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccccc1
InChIKey: ZJSNNXVCGBDALG-SFQUDFHCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.21, ALogP 5.33, HBA 2, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1
InChIKey: CAEUARJLAAVSQO-REZTVBANSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 282.26, ALogP 2.12, HBA 6, HBD 1, PSA 93.51, QED 0.74
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1ccc(Br)cc1
InChIKey: DOPPPVQZDJUUKK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 449.14, ALogP 5.69, HBA 2, HBD 1, PSA 42.23, QED 0.54
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1-c1cccc(O)c1
InChIKey: BQJJIEPJCRRHGU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 313.38, ALogP 3.93, HBA 4, HBD 2, PSA 62.46, QED 0.75
Compound (SMILES): COCCNc1c(-c2ccccc2)c(C#N)c2cccc(Cl)n12
InChIKey: ADZOWOQZYZMJKT-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.8, ALogP 4.19, HBA 4, HBD 1, PSA 49.46, QED 0.56
Compound (SMILES): CN(CCNc1c(-c2ccccc2)c(C#N)c2cccc(Cl)n12)Cc1ccccc1
InChIKey: WINXJRGVVCVJOY-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.94, ALogP 5.68, HBA 4, HBD 1, PSA 43.47, QED 0.4
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)C)c1=O
InChIKey: FAZIFQUPMVDDPG-ZLIWAAJSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 859.2
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)[C@@H](N)C(C)C)c1=O
InChIKey: PARQULGCFLJKEV-UEBOAGPYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 875.2
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](N)C(C)C)c1=O
InChIKey: YQQWKOBZEYWFDH-MFRDOAQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 746.09
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)C(C)C)c1=O
InChIKey: FBJCXKMCCGLPAC-RYYVKMMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 942.34
Compound (SMILES): N#Cc1cccc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: GPRBXEJIWUKAOW-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 75.75, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: GRYLPWVVANAHBS-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.61, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: RZGMDABPMIFSBV-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1
InChIKey: JGJKGZVAKNHAAR-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: YOVKYZJMWCAPJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 656.78, ALogP 6.22, HBA 11, HBD 1, PSA 110.75, QED 0.17
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: VSJXTUFWPAOYLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 686.81, ALogP 6.22, HBA 12, HBD 1, PSA 119.98, QED 0.15
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIKey: UPXVJAHQYQWZKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 644.75, ALogP 6.35, HBA 10, HBD 1, PSA 101.52, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1
InChIKey: XCEDFZFYFQZOMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 629.73, ALogP 7.59, HBA 9, HBD 1, PSA 98.28, QED 0.16
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccccc4)cc3c12
InChIKey: SGZFBLCNGYGISG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.41, ALogP 3.46, HBA 6, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C(C)C)n3nc(-c4ccccc4)cc3c12
InChIKey: ILKQRTXPJWHTCQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.49, ALogP 4.59, HBA 6, HBD 0, PSA 65.08, QED 0.44
Compound (SMILES): CN(C)[C@@H](Cc1ccc(O)cc1)CN(C)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1
InChIKey: MJDQOGYOQPSRQW-UIOOFZCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 2358 nM (pChEMBL 5.630000114440918)
Descriptors: MW 447.62, ALogP 3.9, HBA 5, HBD 3, PSA 58.97, QED 0.39
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: PKWXVYYHOWGAIK-ZEQRLZLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 14430 nM (pChEMBL 4.840000152587891)
Descriptors: MW 419.57, ALogP 3.3, HBA 5, HBD 4, PSA 81.75, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)o1
InChIKey: NAOUXJUEBLIFEY-FOKLQQMPSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 390.4, ALogP 3.18, HBA 5, HBD 1, PSA 100.18, QED 0.49
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)o2)c1
InChIKey: PHCSURIKAUXLGI-FOKLQQMPSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 411.39, ALogP 2.86, HBA 8, HBD 2, PSA 113.08, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccccc2)c(NCCc2ccc(Cl)cc2)n2c(Cl)cccc12
InChIKey: NBFNJEOWTCMUDV-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.32, ALogP 6.44, HBA 3, HBD 1, PSA 40.23, QED 0.39
Compound (SMILES): N#Cc1c(-c2ccccc2)c(NCCc2ccccc2Cl)n2c(Cl)cccc12
InChIKey: SPDRLGJUNNQCLB-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.32, ALogP 6.44, HBA 3, HBD 1, PSA 40.23, QED 0.39
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: RNLQMKBRFVLIFI-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: NSPRGGACWOZIMQ-OQKWZONESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.75, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(N)cc1
InChIKey: KFUNUQZZJWGUMU-CZRYLGSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 545.7, ALogP 3.18, HBA 7, HBD 3, PSA 131.19, QED 0.37
Compound (SMILES): COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2on(C)c(=O)c2c1
InChIKey: YWBFTLMWENNZOY-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.52, ALogP 4.32, HBA 8, HBD 0, PSA 96.97, QED 0.36
Compound (SMILES): COC(=O)CCC/C=C(/c1cccc(C#N)c1)c1cc(C)c2on(C)c(=O)c2c1
InChIKey: OARQBNXJKCXIAC-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.44, ALogP 4.09, HBA 6, HBD 0, PSA 85.23, QED 0.47
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1
InChIKey: JGJKGZVAKNHAAR-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIKey: LUUFOYDIFHDVPM-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 2.52, HBA 6, HBD 0, PSA 64.75, QED 0.59
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccc3ccccc3c2C1
InChIKey: XSPHSWHLHARGRZ-MIJJZIGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 515.61, ALogP 2.09, HBA 5, HBD 6, PSA 157.4, QED 0.18
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C(=O)N1c1nccs1
InChIKey: RJZWEPFYPQHKQE-PUOZGBORSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 413.44, ALogP 3.86, HBA 8, HBD 3, PSA 127.72, QED 0.55
Compound (SMILES): O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N\c2nc3ccccc3s2)C1
InChIKey: WVHHDPGQZGEEGP-CYVLTUHYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 416.44, ALogP 2.92, HBA 7, HBD 2, PSA 132.52, QED 0.62
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@H](Cc1ccc(O)cc1)NC
InChIKey: CBQDJCWRXKZKCZ-DQEYMECFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.6, ALogP 3.56, HBA 5, HBD 4, PSA 67.76, QED 0.35
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: FYEYAZGONQVOOC-UIOOFZCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 10635 nM (pChEMBL 4.96999979019165)
Descriptors: MW 447.62, ALogP 3.9, HBA 5, HBD 3, PSA 58.97, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1
InChIKey: RZRQVHNNPSEYAO-SSDVNMTOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 398.8, ALogP 4.07, HBA 5, HBD 2, PSA 101.13, QED 0.48
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)C(=O)Nc1ccc(Cl)cc1
InChIKey: VIDVKFOOAJUAIM-RVDMUPIBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.8, ALogP 4.84, HBA 4, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: SMYYOGPOSZLIIW-LSHDLFTRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 2, PSA 122.65, QED 0.37
Compound (SMILES): N#Cc1c(-c2ccccc2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: WKQCQMAPIZOSBQ-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.87, ALogP 5.79, HBA 3, HBD 1, PSA 40.23, QED 0.45
Compound (SMILES): Cc1cc(C)cc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: YIDRYULBPCZKFJ-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3.09, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): Cc1noc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)c1[N+](=O)[O-]
InChIKey: BCEDEDBQGPNQMM-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.33, ALogP 3.62, HBA 8, HBD 1, PSA 116.09, QED 0.53
Compound (SMILES): Cc1oc(C(C)(C)C)cc1-c1cc(NS(=O)(=O)c2cccs2)[nH]n1
InChIKey: HUNAFKUGDBHPEN-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 4.14, HBA 5, HBD 2, PSA 87.99, QED 0.73
Compound (SMILES): COC(=O)c1cc(/C(=C\CCN2CCOC2=O)c2cc(C)c3on(C)c(=O)c3c2)cc(C)c1OC
InChIKey: XNBBXEBKNPSAJS-GXHLCREISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 480.52, ALogP 3.82, HBA 8, HBD 0, PSA 100.21, QED 0.47
Compound (SMILES): COc1noc2c(C)cc(/C(=C\CCN3CCOC3=O)c3cc(C)c4on(C)c(=O)c4c3)cc12
InChIKey: ALAINYAPRRKJAS-NGYBGAFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 463.49, ALogP 4.17, HBA 8, HBD 0, PSA 99.94, QED 0.42
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2cc3ccccc3cc2C1
InChIKey: IZYHJJYCGVXMLQ-RUZDIDTESA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 515.61, ALogP 2.09, HBA 5, HBD 6, PSA 157.4, QED 0.18
Compound (SMILES): CCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: XJCFZDNOEIPPIC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 395.47, ALogP 4.03, HBA 6, HBD 0, PSA 65.08, QED 0.46
Compound (SMILES): CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(C(C)C)cc1
InChIKey: UVJAUFAPWQEHBT-YVLHZVERSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.85, ALogP 4.97, HBA 3, HBD 1, PSA 69.97, QED 0.76
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WKDDBZZRMADIHU-ZSOIEALJSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human chymotrypsin
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 383.39, ALogP 1.47, HBA 6, HBD 2, PSA 143.26, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCCc2ccccc21
InChIKey: NNXXNQBMJZSBPH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.25, ALogP 3.59, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)O
InChIKey: ODKSFYDXXFIFQN-SCSAIBSYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 174.2, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.2
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: FFRYRCYXBJBCKH-UTEXNEJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 908.25, ALogP 5.99, HBA 11, HBD 11, PSA 179.12, QED 0.03
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN[C@H](CN)Cc1ccccc1)[C@@H](C)O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: OUAGGZWGXWAPQG-MMTUMOEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 830.18, ALogP 4.72, HBA 10, HBD 10, PSA 158.89, QED 0.03
Compound (SMILES): COc1ccc(OC)c(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIKey: KRTUJRKFKLHMBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.68, ALogP 5.94, HBA 9, HBD 1, PSA 92.29, QED 0.28
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccc2ccccc2c1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: INKLMMQBCKFZMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.69, ALogP 7.08, HBA 7, HBD 1, PSA 73.83, QED 0.24
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccc(-c2ccccc2)cc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: DXMWOOBCASSUSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 584.72, ALogP 7.59, HBA 7, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)C(=O)NCc1ccco1
InChIKey: JXZHZIUSFSDRIQ-MDWZMJQESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 396.79, ALogP 4.11, HBA 5, HBD 2, PSA 116.47, QED 0.48
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1Cl
InChIKey: BEXMRHRFARUCHS-VXLYETTFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.34, ALogP 6.34, HBA 5, HBD 2, PSA 91.9, QED 0.43
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WNZAIUIEXCYTCY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): N#Cc1c(C2CCNCC2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: DGLGJVVGDQCHJX-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 378.91, ALogP 4.59, HBA 4, HBD 2, PSA 52.26, QED 0.64
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: VRICTBBEBNNBAS-LVZFUZTISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.47, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: VRICTBBEBNNBAS-JZJYNLBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.47, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: KBMINQNYZIHTHF-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2CCC[C@H]2C1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: KAIGECVMSJMEED-FLPBXQJSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 558.74, ALogP 4.1, HBA 6, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1
InChIKey: SWVOLMFAZXVBNL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.35, ALogP 2.62, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): CSc1[nH]nc(NC(=O)c2cccs2)c1S(=O)(=O)c1ccccc1
InChIKey: CACIKPKEDXYLDG-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.49, ALogP 3.28, HBA 6, HBD 2, PSA 91.92, QED 0.66
Compound (SMILES): CC1(C)CC(=O)c2c(NCc3ccco3)sc(C#N)c2C1
InChIKey: OELFRKXRVLKMSJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.38, ALogP 3.98, HBA 5, HBD 1, PSA 66.03, QED 0.93
Compound (SMILES): CSc1nn(-c2c([N+](=O)[O-])c(C)nn2C)c(-c2cccs2)c1C#N
InChIKey: NTMNWUJSOXLLCJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 360.42, ALogP 3.14, HBA 9, HBD 0, PSA 102.57, QED 0.4
Compound (SMILES): COC(=O)CCC/C=C(/c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: CGPUDIUUVSBGLW-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.52, ALogP 4.32, HBA 8, HBD 0, PSA 96.97, QED 0.36
Compound (SMILES): NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: JWMIPWLLAVVHDH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.35, ALogP 2.56, HBA 4, HBD 1, PSA 65.09, QED 0.63
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](Cc3ccccc3)NCC(=O)O)Cc3ccccc3C2)cc1
InChIKey: KPDDLHXHMWGSFN-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 513.6, ALogP 1.53, HBA 5, HBD 6, PSA 157.4, QED 0.17
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2cccc3cccc(c23)C1
InChIKey: MLJJORLPSDUFKJ-RUZDIDTESA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 515.61, ALogP 2.09, HBA 5, HBD 6, PSA 157.4, QED 0.18
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1
InChIKey: GMZMCGWDPXYCHY-ZDLGFXPLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 510.98, ALogP 4.37, HBA 8, HBD 1, PSA 101.88, QED 0.39
Compound (SMILES): O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1
InChIKey: CDPPDRJSGHLYJL-YVLHZVERSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 549.26, ALogP 5.45, HBA 5, HBD 2, PSA 120.41, QED 0.41
Compound (SMILES): O=C(O)c1cc(/C=N/c2ccc(S(=O)(=O)NC3NC=CS3)cc2)c2c(c1)COCO2
InChIKey: ZOKYADHWUHIRCQ-ZVBGSRNCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.49, ALogP 2.37, HBA 8, HBD 3, PSA 126.32, QED 0.58
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: CWGRXFKQAMAUHJ-BOPFTXTBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.8, ALogP 3.76, HBA 4, HBD 2, PSA 99.85, QED 0.51
Compound (SMILES): NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: SPKAVCGLKJPFLA-HOTGVXAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 32160 nM (pChEMBL 4.489999771118164)
Descriptors: MW 315.42, ALogP 1.13, HBA 5, HBD 5, PSA 104.53, QED 0.5
Compound (SMILES): Cc1nn(Cc2ccncc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: HGHDSZILHWMEEH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.43, ALogP 3.17, HBA 7, HBD 0, PSA 77.97, QED 0.48
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)C(=O)N1CCOCC1
InChIKey: FEGIIODHUYVZHW-UKTHLTGXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.79, ALogP 3.06, HBA 5, HBD 1, PSA 103.77, QED 0.64
Compound (SMILES): Cc1ccc(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: LBDOGIZEEBHJSE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): Cc1ccc(C)n1-c1ccc(Cl)cc1C(=O)O
InChIKey: ZUNYXBKRXNVRLI-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(Cl)c1
InChIKey: LNAUEAGSVLKUBO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): Cc1cnc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)s1
InChIKey: SSTVYDAFFIZWSA-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 392.92, ALogP 5.55, HBA 5, HBD 1, PSA 53.12, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1
InChIKey: UWZQEISPTQERRB-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.98, ALogP 7.08, HBA 3, HBD 1, PSA 40.23, QED 0.35
Compound (SMILES): O/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: KBMINQNYZIHTHF-FXBPSFAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): Cc1ccccc1/C(CCN1CCN(c2ccccn2)CC1)=N/O
InChIKey: SEFAOKXNXNIXTJ-DYTRJAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.78, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): Cc1ccccc1/C(CCN1CCN(c2ccccn2)CC1)=N\O
InChIKey: SEFAOKXNXNIXTJ-UZYVYHOESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.78, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)[n+]([O-])c1
InChIKey: CWTLKYCMNTVRJN-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 314.71, ALogP 1.71, HBA 5, HBD 0, PSA 104.22, QED 0.37
Compound (SMILES): CCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)c2ccc(/N=C/C(C#N)=C(\O)OCC)cc2)cc1
InChIKey: DRMYXGNKNZPWAV-DZHKAMCZSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.53, ALogP 3.93, HBA 10, HBD 2, PSA 161.87, QED 0.16
Compound (SMILES): O=S(=O)(Cc1[nH]c(-c2ccc(Cl)s2)c[s+]1)c1cccs1.[Br-]
InChIKey: WOMURSKAGGPFQJ-UHFFFAOYSA-M
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 362.93, ALogP 4.77, HBA 4, HBD 1, PSA 49.93, QED 0.68
Compound (SMILES): Cc1nn(C)c(NCc2ccc(-c3cccs3)s2)c1[N+](=O)[O-]
InChIKey: FRQPWTXXDABLQI-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.43, ALogP 4.04, HBA 7, HBD 1, PSA 72.99, QED 0.56
Compound (SMILES): O=C(Cc1nccs1)c1nccs1
InChIKey: VBVUGCQFVIKNDM-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus main protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.28, ALogP 2.02, HBA 5, HBD 0, PSA 42.85, QED 0.73