lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: HJEXWDTYGATKLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 459.4, ALogP 2.44, HBA 6, HBD 2, PSA 119.22, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIKey: OJHDVAOAFKILCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 495.41, ALogP 2.36, HBA 7, HBD 3, PSA 144.14, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1
InChIKey: SQZONXIFLFPAAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 557.5, ALogP 2.63, HBA 6, HBD 3, PSA 152.5, QED 0.23
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)F)cc2s1
InChIKey: DMOIIDXHXUHFJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.39, ALogP 1.19, HBA 8, HBD 1, PSA 125.65, QED 0.43
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)F)cc2s1
InChIKey: AQFHRIRPLDYFGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.35, ALogP 1.21, HBA 6, HBD 2, PSA 119.22, QED 0.85
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)s1
InChIKey: XGTIAYLYSJBDIA-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 565.51, ALogP 1.48, HBA 9, HBD 3, PSA 178.28, QED 0.22
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)c1
InChIKey: DKNQJIJHKLVBSI-RNPORBBMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibition of prolyl oligopeptidase (POP) from pig brain
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 566.7, ALogP 3.61, HBA 4, HBD 2, PSA 98.82, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)cc1
InChIKey: RQHWWLJUBJYGOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.45, ALogP 1.4, HBA 6, HBD 3, PSA 152.5, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1
InChIKey: ICMIJSRDISNKOC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 771.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 251.28, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(SC(F)(F)F)c3)cc2c1
InChIKey: JLDNSCGGYXUYRL-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 351.35, ALogP 5.02, HBA 3, HBD 1, PSA 42.09, QED 0.53
Compound (SMILES): CCCCN1CC(=O)N2C(c3ccc(C)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: PYHXNLHUWZDWGI-CILPGNKCSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.51, ALogP 3.96, HBA 2, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): CCCCN1CC(=O)N2C(c3ccc(C#N)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: KWMPCMZYDQVAOH-CILPGNKCSA-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 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 412.49, ALogP 3.52, HBA 3, HBD 1, PSA 80.2, QED 0.71
Compound (SMILES): CC1Cc2c(OCc3ccc4ccccc4n3)ccc3c2c(c(CSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: NRXMOTZXUWOFSR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 637.23, ALogP 9.5, HBA 6, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): CC1Cc2c(OCc3ccc4ccccc4n3)ccc3c2c(c(COc2ccccc2CC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: WZPNCYRGLMYKCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 635.19, ALogP 8.71, HBA 6, HBD 1, PSA 73.58, QED 0.16
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCOc2ccccc2CC(=O)O)n3Cc2cccc(F)c2)S1
InChIKey: CAELMPCMIFMYML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 658.8, ALogP 8.76, HBA 6, HBD 1, PSA 73.58, QED 0.14
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(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)cc2)s1
InChIKey: GOAGYYXQSDTWIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 781.45, ALogP 4.93, HBA 8, HBD 3, PSA 161.21, QED 0.26
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=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)s1
InChIKey: PCRGKARMHSDINF-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 697.35, ALogP 3.64, HBA 7, HBD 3, PSA 144.14, QED 0.23
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: NYWZLYBVEDVMSN-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.27, ALogP 2.22, HBA 4, HBD 1, PSA 91.75, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NNS(=O)(=O)C(F)(F)F)cc1
InChIKey: SEKGXVOXJWBTLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 319.29, ALogP 0.1, HBA 5, HBD 3, PSA 118.36, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: MVDSCLUQXVZULX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 304.27, ALogP 0.6, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIKey: LVBDQIGWYOEZEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 304.27, ALogP 0.6, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=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: AQLSMJNYPXRRTF-YFJSJAFKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 831.53, ALogP 4.13, HBA 9, HBD 2, PSA 170.65, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(I)c1
InChIKey: HVFQYCXXQQLNJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.17, ALogP 1.2, HBA 4, HBD 2, PSA 106.33, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)NO)cc1
InChIKey: FRNDBEYBKGOTNX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 300.34, ALogP 0.35, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2C(=O)NO)cc1
InChIKey: WFVYENBQHIIIQE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.36, ALogP 0.74, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): O=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)OCc1ccccc1
InChIKey: AHHXPJAEVZEJBL-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.46, ALogP 4.38, HBA 4, HBD 2, PSA 62.72, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1CNCC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: IQUPPIPPEALLIN-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 549.58, ALogP 4.57, HBA 5, HBD 3, PSA 94.95, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNCCN)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DGOTZRGOUQWEBW-NICUNNCGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Compound was evaluated for the binding affinity against human neurotensin receptor (hNTR)-1 expressed in CHO cells
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 687.84, ALogP 1.56, HBA 9, HBD 7, PSA 251.95, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(CCOS(=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: JAOOOLNFCYSKHW-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 683.36, ALogP 5.19, HBA 5, HBD 1, PSA 103.53, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(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)cc1Cl
InChIKey: GEYYELXISHWILS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 731.79, ALogP 4.58, HBA 5, HBD 3, PSA 149.42, QED 0.3
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](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)NC(=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: DKSBAVQKSKSMOJ-ZOMWOLFZSA-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 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1521.8
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](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)O)NC(=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: GBEPGDRWIFOIFS-BFKVFIFCSA-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 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1406.66
Compound (SMILES): O=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)c1cc2ccccc2[nH]1
InChIKey: HGKIQPBLDGUPTC-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.47, ALogP 4.37, HBA 3, HBD 3, PSA 69.28, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1
InChIKey: PFHNCAAEZAYDFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.77, ALogP 2.48, HBA 4, HBD 2, PSA 106.33, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: HGHCMTSHVPZLDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.31, ALogP 1.97, HBA 4, HBD 2, PSA 106.33, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(F)c1
InChIKey: CCNJWGZVQPLHOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 322.26, ALogP 0.73, HBA 4, HBD 2, PSA 106.33, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: ZBLJCLKBDJGJAM-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 515.85, ALogP 1.13, HBA 6, HBD 3, PSA 166.49, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSCC2C(=O)NO)cc1
InChIKey: MRZSOAZZNSUPLS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 346.43, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: PZPOCZWOYXDPDG-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 436.56, ALogP 3.26, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CSCC2C(=O)NO)cc1
InChIKey: UUAWXQCKXNEYJL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.38, ALogP 0.26, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSCC2C(=O)NO)cc1
InChIKey: SKVZRQFKXKDXCW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 332.4, ALogP 0.31, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): O=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)c1ccsc1
InChIKey: AADSIEWMSHPCSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.95, HBA 4, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): O=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)C(O)c1ccccc1
InChIKey: UVSPWLMLXNJJLO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 3.31, HBA 4, HBD 3, PSA 73.72, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIKey: MODXXZIRKIEXEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 20450 nM (pChEMBL 4.690000057220459)
Descriptors: MW 304.27, ALogP 0.6, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNCCNCCN)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MSKWRWNESOYWSP-OBXVVNIGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Compound was evaluated for the binding affinity against human neurotensin receptor (hNTR)-1 expressed in CHO cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 730.91, ALogP 1.15, HBA 10, HBD 8, PSA 263.98, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNCCCN)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UXNWGWJTBQZSKU-AGEVTBPVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Compound was evaluated for the binding affinity against human neurotensin receptor (hNTR)-1 expressed in CHO cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 701.87, ALogP 1.95, HBA 9, HBD 7, PSA 251.95, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIKey: QMXBYMSYQDRJLN-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 481.22, ALogP 2.59, HBA 4, HBD 2, PSA 106.33, QED 0.4
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(C(F)(F)F)c3)cc2c1
InChIKey: CJHYVRBBCQSIQE-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.28, ALogP 4.43, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(OC(F)(F)F)c3)cc2c1
InChIKey: WVXUHLSCANGASY-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.28, ALogP 4.31, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1Cl
InChIKey: DKRZGFJECQAEOA-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 550.29, ALogP 1.78, HBA 6, HBD 3, PSA 166.49, QED 0.29
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(N)c3)cc2c1
InChIKey: UKQFBYIBNKFTPC-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.99, HBA 3, HBD 2, PSA 68.11, QED 0.57
Compound (SMILES): COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FSYRWSZRSUVZIQ-VZTVMPNDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 625.74, ALogP 4.91, HBA 8, HBD 4, PSA 152.29, QED 0.2
Compound (SMILES): COP(=O)(O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: OWZVEYLJNPGLLH-QEETYVBOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 607.73, ALogP 4.04, HBA 6, HBD 5, PSA 154.06, QED 0.19
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: JGHZXBJPZQXVAB-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.57, ALogP 2.65, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Cc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
InChIKey: YTCCTPYUECNUFO-ZDUSSCGKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.38, ALogP 2.54, HBA 5, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: XGJAXXYDMLECBQ-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.54, ALogP 1.49, HBA 7, HBD 2, PSA 105.17, QED 0.39
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: SEQZHNNPDSVBRC-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.59, ALogP 3.2, HBA 5, HBD 2, PSA 86.71, QED 0.41
Compound (SMILES): O=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)OCc1ccccc1
InChIKey: FEYOATMPAWRDSN-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 417.44, ALogP 3.91, HBA 4, HBD 2, PSA 79.79, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=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: JHVJTHXQPPKMEA-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 632.29, ALogP 4.96, HBA 3, HBD 2, PSA 89.26, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: YDCJJEISAZMIQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.38, ALogP 1.55, HBA 4, HBD 2, PSA 106.33, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: URYKSFRFXLOXNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.28, ALogP 2.39, HBA 4, HBD 1, PSA 86.46, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: FBGDRKTVYUWHBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.35, ALogP 1.51, HBA 4, HBD 2, PSA 106.33, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VLPVCVLFLDKLIU-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 417.34, ALogP 1.33, HBA 5, HBD 3, PSA 118.36, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(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)n2)cc1
InChIKey: WUCULWYBXRXSHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 747.41, ALogP 5.58, HBA 7, HBD 3, PSA 144.14, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(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)cc2)c1
InChIKey: OYDCOEVYSWUKEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 809.5, ALogP 5.84, HBA 6, HBD 3, PSA 152.5, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(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)cc2)cc1
InChIKey: AIFYLXJYJQBTPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 809.5, ALogP 5.84, HBA 6, HBD 3, PSA 152.5, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOS(=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)cc2s1
InChIKey: ZPMDXAPBRHPDIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 756.43, ALogP 5.64, HBA 8, HBD 1, PSA 125.65, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccccc1NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FMVDEWWWQXDCSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 402.32, ALogP 1.83, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(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)cc2)s1
InChIKey: DDNOBRYGXQJOJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 817.5, ALogP 4.69, HBA 9, HBD 3, PSA 178.28, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=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)s1
InChIKey: CRAGDVKZYMKMKH-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 733.4, ALogP 3.4, HBA 8, HBD 3, PSA 161.21, QED 0.21
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc(F)c3)cc2c1
InChIKey: PIXXFPDQBCSSKH-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 269.27, ALogP 3.55, HBA 2, HBD 1, PSA 42.09, QED 0.74
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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl
InChIKey: AEKZRTFBJDCTJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 767.85, ALogP 4.34, HBA 6, HBD 3, PSA 166.49, QED 0.28
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](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=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(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HYPQMZQSIHSWQD-DSTXJKLOSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1633.97
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](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=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: YKRXQWXJYINSNO-UTNUBTFASA-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 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1392.64
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-JAWDQANGSA-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 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1503.78
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(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)n2)cc1
InChIKey: GFZCGXIICXHHBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 711.35, ALogP 5.82, HBA 6, HBD 3, PSA 127.07, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(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)cc2)c1
InChIKey: SGXAAVJCWHATLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 773.44, ALogP 6.08, HBA 5, HBD 3, PSA 135.43, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(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)cc2)cc1
InChIKey: ZHJCSYOLWYZPKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 773.44, ALogP 6.08, HBA 5, HBD 3, PSA 135.43, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cccc([N+](=O)[O-])c3)cc2c1
InChIKey: HSFDWXOMTXSONT-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.28, ALogP 3.32, HBA 4, HBD 1, PSA 85.23, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3N)cc2c1
InChIKey: QUAPEDJVSLHGPI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 266.3, ALogP 2.99, HBA 3, HBD 2, PSA 68.11, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC[C@@]2(C)C(=O)NO)cc1
InChIKey: GFDLNQRSUGRRNQ-AWEZNQCLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: BLVKMKRIUUIUQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.31, ALogP 2.43, HBA 4, HBD 1, PSA 86.46, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: FSOKMKXZLMINMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 483.33, ALogP 2.65, HBA 5, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: GCVNOSTYUVURLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 468.38, ALogP 2.88, HBA 7, HBD 1, PSA 108.58, QED 0.2
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: HMUAODOJRHDKMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 556.41, ALogP 3.09, HBA 8, HBD 1, PSA 125.65, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: QSOZOPZCFGEEJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.32, ALogP 1.83, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: IMAKSOXXEGUJFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.32, ALogP 1.83, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1nnc(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)s1
InChIKey: LSXMKXXXTANXHO-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 662.33, ALogP 3.89, HBA 7, HBD 2, PSA 132.11, QED 0.37
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(Cl)c1
InChIKey: GRXZUGRYQQVLDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 688.77, ALogP 5.7, HBA 4, HBD 2, PSA 106.33, QED 0.31
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(F)c1
InChIKey: FHZMSIOVJVRXRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 672.31, ALogP 5.18, HBA 4, HBD 2, PSA 106.33, QED 0.33
Compound (SMILES): CCCC(=O)Oc1cccc(C(=O)c2cc3cc(OC)ccc3[nH]2)c1
InChIKey: FBHAIQXGJNLLRJ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 337.38, ALogP 4.11, HBA 4, HBD 1, PSA 68.39, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCc1cccnc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: RIFPETVBRXWFIT-SPFPWHRZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 548.55, ALogP 3.05, HBA 5, HBD 2, PSA 108.47, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: MKERBSGRDNFQSK-MNOVXSKESA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULA0
Assay: Compound was tested for binding affinity towards Cytosolic aminopeptidase
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 230.35, ALogP 0.88, HBA 3, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BPNDGQNQHSBNOE-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.54, ALogP 2.42, HBA 5, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: NOXYNXIAEWTFQX-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.56, ALogP 1.33, HBA 7, HBD 2, PSA 130.08, QED 0.37
Compound (SMILES): OCc1cc(-c2ccccc2)no1
InChIKey: CITYOBPAADIHAD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 175.19, ALogP 1.83, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): COCOC1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: XXOLBMKULOJKQR-WUJWULDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.54, ALogP 1.07, HBA 8, HBD 2, PSA 114.4, QED 0.37
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: BMQWSLBNOKTRQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.34, ALogP 2.89, HBA 5, HBD 2, PSA 102.15, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIKey: BYXYWDVAUCLHPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 459.36, ALogP 2.82, HBA 6, HBD 3, PSA 127.07, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: IYIHPLFHEGXHSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 469.3, ALogP 2.61, HBA 5, HBD 1, PSA 103.53, QED 0.49
Compound (SMILES): NS(=O)(=O)c1nnc(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)s1
InChIKey: QASSMKRAOTXDAL-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 626.27, ALogP 4.13, HBA 6, HBD 2, PSA 115.04, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1
InChIKey: DVKYYWQUQWSTNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.45, ALogP 3.08, HBA 5, HBD 3, PSA 135.43, QED 0.26
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=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
InChIKey: BFGNFBFKLUVDAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 676.35, ALogP 3.33, HBA 7, HBD 1, PSA 124.48, QED 0.4
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: ANWMJUPMEWGUTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.35, ALogP 3.08, HBA 7, HBD 1, PSA 116.42, QED 0.47
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: MBHOBWXKVAOSNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 511.37, ALogP 3.11, HBA 6, HBD 2, PSA 119.22, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=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: HYUFJNMGKWPGDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 682.37, ALogP 4.76, HBA 4, HBD 2, PSA 106.33, QED 0.31
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3F)cc2c1
InChIKey: HDJRKSJLGUZUMD-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.27, ALogP 3.55, HBA 2, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccc(Br)cc3)cc2c1
InChIKey: CHGYRZZEORVLFK-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 330.18, ALogP 4.17, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccc(Cl)cc3)cc2c1
InChIKey: NJTGNWPBTVIKNI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.73, ALogP 4.06, HBA 2, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): CC(C)CCNC(=O)C(=O)[C@H](N)CC(C)C
InChIKey: UMFZPDYJEBDCBD-SNVBAGLBSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULA0
Assay: Compound was tested for binding affinity towards cytosolic aminopeptidase
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 228.34, ALogP 1.09, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZHLANTZRDCBWFM-AWEZNQCLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 436.51, ALogP -0.22, HBA 8, HBD 2, PSA 139.31, QED 0.49
Compound (SMILES): CC1(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Br)cc2)CCCS1(=O)=O
InChIKey: RMKNDVDQYWXAON-LBPRGKRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 455.35, ALogP 0.91, HBA 6, HBD 2, PSA 120.85, QED 0.52
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(=O)NO
InChIKey: XSWDEIOVOAQSMZ-LBPRGKRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 423.35, ALogP 2.23, HBA 5, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=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: HRABVSOIJXZING-ASLGVYRUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 640.3, ALogP 3.57, HBA 6, HBD 1, PSA 107.41, QED 0.44
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CN1C(=O)c2ccccc2C1=O
InChIKey: GJJJVONLYFECJX-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.45, ALogP 3.78, HBA 4, HBD 0, PSA 52.98, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIKey: IFAUOLDRNQOJTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 521.45, ALogP 3.08, HBA 5, HBD 3, PSA 135.43, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1
InChIKey: YCCBTSYVUIATLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 400.71, ALogP 2.94, HBA 3, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CQRAUIRVDKNRIO-ZDUSSCGKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 406.48, ALogP 0.16, HBA 7, HBD 2, PSA 130.08, QED 0.54
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: VCUJZXCWHYPIIH-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 438.55, ALogP 3.27, HBA 5, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: GAQJSKIBXSLAJK-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 437.54, ALogP 2.65, HBA 7, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: IBRCQOLHLBIVAH-AWEZNQCLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 404.51, ALogP 1.1, HBA 7, HBD 2, PSA 105.17, QED 0.57