lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)CC(C(=O)C(=O)O)N(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: LERSXUYNVGTZOT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.6, ALogP 4.61, HBA 6, HBD 2, PSA 130.08, QED 0.43
Compound (SMILES): Cc1cncc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: ZFUXAIFGGCQFFK-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 1678 nM (pChEMBL 5.78000020980835)
Descriptors: MW 502.63, ALogP 5.48, HBA 4, HBD 0, PSA 39.68, QED 0.56
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: WSTRMUBDMCVGEG-DNSYQMBRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 795.48, ALogP 4.37, HBA 8, HBD 2, PSA 153.58, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: FGDACTBUXYCUEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 633.28, ALogP 5.39, HBA 4, HBD 1, PSA 86.46, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: ARIFRHZMMVDEFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: 99 Tested for inhibition of human (cloned) isozyme Carbonic anhydrase I
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: CQYSRGVNKBZNHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Tested for inhibition of human (cloned) isozyme Carbonic anhydrase I
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.5
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIKey: BMZKCTYVBYFWRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.38, ALogP 0.86, HBA 8, HBD 3, PSA 161.21, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl
InChIKey: JIXMXDUPPHPDOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 567.82, ALogP 1.8, HBA 6, HBD 3, PSA 166.49, QED 0.42
Compound (SMILES): CC(C)C(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C#N)c1
InChIKey: KPJYKGDHQGHXDB-VSKRKVRLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.57, ALogP 2.64, HBA 5, HBD 0, PSA 101.79, QED 0.67
Compound (SMILES): CC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C#N)c1
InChIKey: LTDOIOCIEVHACV-NJYVYQBISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 436.51, ALogP 2, HBA 5, HBD 0, PSA 101.79, QED 0.72
Compound (SMILES): N#C[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)C2CCCCC2)c1
InChIKey: OZBLVNMYMAEYJS-SDHSZQHLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 504.63, ALogP 3.56, HBA 5, HBD 0, PSA 101.79, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)c1cc2cc(C)ccc2[nH]1
InChIKey: OMZGFODCRQCXGI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 265.31, ALogP 3.72, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)c1cc2ccccc2[nH]1
InChIKey: FUVCAXNWMJVJQH-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(COc2ccccc2CC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: BTGZEPQNRMERCP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 661.22, ALogP 9.23, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOc2cccc(C(=O)O)c2)n3Cc2ccc(Cl)cc2)S1
InChIKey: ATPLZPBAZCJJQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 661.22, ALogP 9.34, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOc2ccc(Cl)cc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: JJJSZTZEPKAEHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 695.67, ALogP 9.99, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOc2ccccc2CC(=O)O)n3Cc2ccc(F)cc2)S1
InChIKey: KANBVLMKGLPUST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 658.8, ALogP 8.76, HBA 6, HBD 1, PSA 73.58, QED 0.14
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HRMWQQBRFJMAPM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.92, ALogP 3.9, HBA 5, HBD 1, PSA 100.98, QED 0.55
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)CCC(=O)c3ccccc3)oc(=O)c12
InChIKey: XNHMSWHESLNUDD-LBPRGKRZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.43, ALogP 3.4, HBA 6, HBD 1, PSA 89.27, QED 0.67
Compound (SMILES): C[C@H]1CN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIKey: JWRNDENHFBRQCM-ROUUACIJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 559.46, ALogP 5.41, HBA 4, HBD 0, PSA 53.73, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: MTZMWJBQGHZLAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 647.3, ALogP 5.43, HBA 4, HBD 1, PSA 86.46, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VCLXOPWIQCJANI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.28, ALogP 1.79, HBA 4, HBD 3, PSA 101.29, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: TVQMMLNAXSUSHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Tested for inhibition of human (cloned) isozyme Carbonic anhydrase I
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.5
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIKey: ZIZPSSXZSNIUPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 462.3, ALogP 1.35, HBA 7, HBD 2, PSA 132.11, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl
InChIKey: RDZMYHLZUARPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 602.26, ALogP 2.46, HBA 6, HBD 3, PSA 166.49, QED 0.41
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1
InChIKey: VXSHJWVNCUAPKN-VQTJNVASSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.51, ALogP 2.83, HBA 5, HBD 0, PSA 83.99, QED 0.68
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3c(F)cccc3Cl)cc2c1
InChIKey: YADWVNTWIDPWCX-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.72, ALogP 4.2, HBA 2, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): N#C[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)C2CCCC2)c1
InChIKey: ABZCWEMXIOFRPH-SMIHKQSGSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.6, ALogP 3.17, HBA 5, HBD 0, PSA 101.79, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LDKAYMOIXMVIFD-ISAQAHLWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1374.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PCMNBYSOCRMMCE-SUJAYCGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 1503.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQLAUFRMYJUHTQ-KJXMYKCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1490.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQLAUFRMYJUHTQ-XAJJUFIWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1490.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-DFQGMJKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 in guinea pig brain using [3H]U-69593 as radioligand.
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1375.69
Compound (SMILES): O=C1CCCCN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: DOBQPNDSZWMKBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.45, ALogP 3.3, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=c1c2ccccc2ccn1CCC1CCN(Cc2ccccc2)CC1
InChIKey: GCDBDMZTKCNPAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.47, ALogP 4.3, HBA 3, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccs3)oc(=O)c12
InChIKey: CIGRRSYBWWHXPH-PORFMDCZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.44, ALogP 3.24, HBA 7, HBD 1, PSA 89.27, QED 0.55
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)CCC(=O)c3cccs3)oc(=O)c12
InChIKey: WFJPQDCKPRNNCZ-JTQLQIEISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 376.46, ALogP 3.46, HBA 7, HBD 1, PSA 89.27, QED 0.67
Compound (SMILES): CCCCCCC(C(=O)O)n1cnc(NC(=O)c2cccc(O)c2C(=O)O)c1
InChIKey: DNVWFUABLSEXTM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 389.41, ALogP 3.14, HBA 6, HBD 4, PSA 141.75, QED 0.46
Compound (SMILES): CC(=O)/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: NEVTYNRITIXWFX-MOVJSRMASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against cytomegalovirus protease (CMV)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 306.34, ALogP 1.88, HBA 6, HBD 1, PSA 89.27, QED 0.87
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: LBPPQMINXRJBEJ-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.98, ALogP 4.05, HBA 5, HBD 3, PSA 128.52, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(I)c1
InChIKey: XIYNOAXKVOFOEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 580.19, ALogP 3.11, HBA 4, HBD 2, PSA 106.33, QED 0.4
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: NKYBNYWDYDMCHF-YSTUSHMSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 619.63, ALogP 4.29, HBA 6, HBD 2, PSA 121.88, QED 0.3
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: GNWBJKZMVISOFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 720.38, ALogP 5.88, HBA 7, HBD 1, PSA 108.58, QED 0.17
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: IHRUNMOVLQBVOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 676.33, ALogP 5.86, HBA 6, HBD 1, PSA 99.35, QED 0.2
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: UONOEOTYMVCADB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 675.34, ALogP 5.89, HBA 5, HBD 2, PSA 102.15, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIKey: GSSLBJTVDQSOBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 488.74, ALogP 3.15, HBA 4, HBD 2, PSA 106.33, QED 0.6
Compound (SMILES): O=C(C1CCCC1)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1
InChIKey: LBGXXEIDBSNVNA-PSWAGMNNSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.61, ALogP 4.41, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: ASYAFOMKQHLDEF-RBUKOAKNSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.5, ALogP 1.69, HBA 5, HBD 0, PSA 87.23, QED 0.68
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccc(Cl)c(Cl)c3)cc2c1
InChIKey: VBGWNELYJDPTNZ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.18, ALogP 4.71, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: LGEFNMHGQQWZJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.35, ALogP 2.22, HBA 4, HBD 2, PSA 106.33, QED 0.55
Compound (SMILES): O=C(c1ccccc1)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: DOISEMCCXBZEJT-RPWUZVMVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.57, ALogP 3.4, HBA 4, HBD 0, PSA 78, QED 0.62
Compound (SMILES): CC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: OAVWFSWJTUWCRV-UXHICEINSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.5, ALogP 2.11, HBA 4, HBD 0, PSA 78, QED 0.76
Compound (SMILES): O=C(C1CCCC1)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: LCYAQMDSTIOKJQ-PKTZIBPZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.59, ALogP 3.28, HBA 4, HBD 0, PSA 78, QED 0.67
Compound (SMILES): O=C1Nc2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: YGOWOKNKZNIBEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.48, ALogP 4.34, HBA 2, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C(C(=O)NO)C2
InChIKey: IGRVUOPMHNISAV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.6, ALogP 4.46, HBA 6, HBD 3, PSA 125.04, QED 0.32
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC/C(S)=N/CCO
InChIKey: ILNDBHMZRTUWPU-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 363.61, ALogP 6.45, HBA 2, HBD 2, PSA 32.59, QED 0.11
Compound (SMILES): Cc1c[n+]([O-])cc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: QVDCSAIULQECDK-VXKWHMMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 518.62, ALogP 4.72, HBA 4, HBD 0, PSA 53.73, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIKey: HWLCWXCXOCXVFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 533.19, ALogP 3.26, HBA 4, HBD 2, PSA 106.33, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)s1
InChIKey: TVJTWYJZBRSCTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 529.45, ALogP 1.93, HBA 8, HBD 3, PSA 161.21, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: ZBJQDRBIVLWHSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 654.32, ALogP 5.04, HBA 4, HBD 2, PSA 106.33, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1
InChIKey: MSRBCICURAGARM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 472.28, ALogP 2.64, HBA 4, HBD 2, PSA 106.33, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: NKOJPSBDTKOPFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 468.32, ALogP 2.18, HBA 4, HBD 2, PSA 106.33, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIKey: JFSYFZNHUKJYEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 454.29, ALogP 2.5, HBA 4, HBD 2, PSA 106.33, QED 0.64
Compound (SMILES): O=C([C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCCCC2)c1)N1CCCC1
InChIKey: FWLSKPGEQDJXHS-BJKOFHAPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.64, ALogP 2.92, HBA 4, HBD 0, PSA 81.24, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)F)cc1
InChIKey: DYWZRQNCLHJMFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.31, ALogP 0.74, HBA 5, HBD 1, PSA 103.53, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)N2CCCC2)c1
InChIKey: JVQRQKBQQFXKAW-LOSJGSFVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.62, ALogP 2.83, HBA 4, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: ZYTQZFPARIHAFU-NHNZYLEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase was determined at a dose of 50 mg/kg
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 647.64, ALogP 3.2, HBA 6, HBD 3, PSA 137.15, QED 0.33
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: ZQFLTWJCDQDFPW-VABKMULXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 524.62, ALogP 1.07, HBA 6, HBD 1, PSA 118.54, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccc(OC)c(OC)c3)cc2c1
InChIKey: JPUSKNRSEZNHKU-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.34, ALogP 3.42, HBA 4, HBD 1, PSA 60.55, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(OC)c3OC)cc2c1
InChIKey: UMKLFVSDABHXOV-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.42, HBA 4, HBD 1, PSA 60.55, QED 0.73
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-PSDZMVHGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O
InChIKey: CMJNCJLLBQHMPJ-TZIWHRDSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.46, ALogP 4.25, HBA 2, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)cc1
InChIKey: FALMIRZKFPINQZ-ILBGXUMGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.5, ALogP 4.66, HBA 3, HBD 1, PSA 65.64, QED 0.47
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O
InChIKey: KDQQWNPWUITYOC-QUCCMNQESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.43, ALogP 3.47, HBA 3, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O
InChIKey: KDQQWNPWUITYOC-UYAOXDASSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.43, ALogP 3.47, HBA 3, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIKey: MSEWXEHJUWCBHP-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.97, ALogP 4.35, HBA 4, HBD 2, PSA 91.22, QED 0.44
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: WEVJMQOBCRCIPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.39, ALogP 2.4, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DTFUJQWTCDBNIX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.47, ALogP 4.14, HBA 4, HBD 1, PSA 91.75, QED 0.54
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: AVXVDGLQCDKAHR-MFKUBSTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 543.48, ALogP 1.37, HBA 8, HBD 2, PSA 153.58, QED 0.28
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: FQQZIMNHENDFJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.27, ALogP 1.13, HBA 6, HBD 2, PSA 115.04, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: DMRFDXBCAQFSFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 668.35, ALogP 4.72, HBA 4, HBD 2, PSA 106.33, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: KOOLNWVITJDJPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Tested for inhibition of human (cloned) isoenzyme carbonic anhydrase 1.
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 669.33, ALogP 4.55, HBA 5, HBD 3, PSA 118.36, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccccc1NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: DFBABOQTZUVVMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 654.32, ALogP 5.04, HBA 4, HBD 2, PSA 106.33, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: RZLFMOOOAAINQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.36, ALogP 1.98, HBA 5, HBD 1, PSA 103.53, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: ANZLNIWCHSFWCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 469.31, ALogP 2.01, HBA 5, HBD 3, PSA 118.36, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: OSOCFNMAGVWVCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 454.29, ALogP 2.5, HBA 4, HBD 2, PSA 106.33, QED 0.64
Compound (SMILES): O=C([C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCNCC2)c1)N1CCCC1
InChIKey: QEMZRJPMHSRLOX-YADHBBJMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.6, ALogP 0.95, HBA 5, HBD 1, PSA 93.27, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: NOJQAHBGMABANB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.38, ALogP 2.41, HBA 7, HBD 1, PSA 116.42, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIKey: CZLAZDVJBZDDDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 319.28, ALogP 0.7, HBA 5, HBD 1, PSA 103.53, QED 0.65
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: SEHMDCCJECUSPX-VABKMULXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.59, ALogP 1.71, HBA 5, HBD 0, PSA 98.31, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc(C(=O)N[C@H](CCSC)C(=O)N2CCCC2)c1)C(=O)N1CCCC1
InChIKey: YICBXTOOMGLABY-SZPZYZBQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.75, ALogP 2.63, HBA 6, HBD 2, PSA 98.82, QED 0.43
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: YBZDFWNYUGEHPT-VABKMULXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.59, ALogP 2.03, HBA 5, HBD 0, PSA 105.03, QED 0.64
Compound (SMILES): COc1cccc(C(=O)c2cc3cc(OC)ccc3[nH]2)c1
InChIKey: SMIWRPKOZOIKAQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 281.31, ALogP 3.42, HBA 3, HBD 1, PSA 51.32, QED 0.75
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: NGOWHFOEQRKCQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.33, ALogP 2.86, HBA 6, HBD 1, PSA 99.35, QED 0.23
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)C(O)c1ccccc1
InChIKey: XHQONQKZZNFALV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.48, ALogP 3.33, HBA 4, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3CC2C(=O)NO)cc1
InChIKey: CCOMNSWISYQLEX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against human matrix metalloprotease-8 (human neutrophil collagenase, MMP-8)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.4, ALogP 1.22, HBA 7, HBD 2, PSA 139.08, QED 0.43
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)C1O
InChIKey: ICZUVAJGIFVYIM-LPMVOBIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of serine protease thrombin(FIIa).
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.55, ALogP -0.46, HBA 6, HBD 5, PSA 165.68, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIKey: NQXKZBMDPDYWNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 654.32, ALogP 5.04, HBA 4, HBD 2, PSA 106.33, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1Cl
InChIKey: DYYRJDJMPDUTHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 514.24, ALogP 2.24, HBA 5, HBD 3, PSA 149.42, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1
InChIKey: BBUJGHLDMDFWOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 492.16, ALogP 2.89, HBA 3, HBD 2, PSA 89.26, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(COS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: GODTZJVEBHTHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.33, ALogP 1.94, HBA 5, HBD 1, PSA 103.53, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: OVEYKEUBLRTYDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.44, ALogP 2.42, HBA 8, HBD 1, PSA 125.65, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccccc1NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: VJGFWNZWHKBDNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 454.29, ALogP 2.5, HBA 4, HBD 2, PSA 106.33, QED 0.64
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)F)cc2s1
InChIKey: WUSQSYLTSUGLKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 362.33, ALogP 1.17, HBA 7, HBD 1, PSA 116.42, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1cccc(C(=O)N[C@H](C)C(=O)N2CCCC2)c1)C(=O)N1CCCC1
InChIKey: QIESTGBTFXFNEW-IYBDPMFKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 1.17, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)c1
InChIKey: UDRFOJYGIQCBTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.45, ALogP 1.4, HBA 6, HBD 3, PSA 152.5, QED 0.59
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(C(=O)N1CCOCC1)C(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: ARVYSTMATDTTGN-FVELJTHGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 612.64, ALogP 2.16, HBA 6, HBD 2, PSA 125.12, QED 0.27
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: AZBLBNOPNQDXSS-ZURQMKNRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 744.76, ALogP 2.55, HBA 7, HBD 2, PSA 148.67, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)C(=O)N1CCCC1
InChIKey: ANENFRCTCIKTMD-PXNSSMCTSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 440.54, ALogP 1.65, HBA 4, HBD 1, PSA 90.03, QED 0.75
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1cccc(C(=O)NCC(=O)N2CCCC2)c1
InChIKey: XVQGWHFKNRQYJD-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.45, ALogP 0.39, HBA 4, HBD 2, PSA 98.82, QED 0.74
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(COCc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: WHFIKBYBAPCEGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 661.22, ALogP 9.44, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: NMVZMWYBCUPLBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 663.26, ALogP 10.01, HBA 6, HBD 1, PSA 64.35, QED 0.15
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)O)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: RJTLSMDGEGLOSR-RGBJRUIASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 563.52, ALogP 3.04, HBA 5, HBD 3, PSA 132.88, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(SC(F)F)c3)cc2c1
InChIKey: MVOPAOHXYOKNMA-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.36, ALogP 4.72, HBA 3, HBD 1, PSA 42.09, QED 0.54
Compound (SMILES): CCCCN1CC(=O)N2C(c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: FGXJWJWHWLSSHB-PPUHSXQSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.93, ALogP 4.31, HBA 2, HBD 1, PSA 56.41, QED 0.68
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)C(N)Cc1c[nH]c2ccccc12
InChIKey: DAMOODMUQPJMGU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 469.56, ALogP 3.65, HBA 4, HBD 3, PSA 86.51, QED 0.4
Compound (SMILES): O=C(CCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: BGPJHKCGFSWCLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory concentration against radioligand [3H]spiperone binding to rat striatal dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.35, ALogP 2.15, HBA 5, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: WRRDDCJKKKYPDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.79, ALogP 1.58, HBA 5, HBD 3, PSA 149.42, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)F)cc1Cl
InChIKey: RLKBKLFJCGVHDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417.8, ALogP -0.1, HBA 6, HBD 3, PSA 166.49, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(I)c1
InChIKey: UPXQBZCOLKIMKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 780.22, ALogP 5.65, HBA 4, HBD 2, PSA 106.33, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIKey: QXJAFOBRTVEIKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 733.22, ALogP 5.81, HBA 4, HBD 2, PSA 106.33, QED 0.3