lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=C(c2csc3ccccc23)C2CCN1CC2
InChIKey: WTWPGUIYLXNGRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 241.36, ALogP 3.97, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): NC(=O)CCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: MAGNCYWPLVQZAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.42, ALogP -0.25, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CCC(=O)O)C(=O)O)cc1
InChIKey: VBCXWIUHIWCYPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.4, ALogP 0.35, HBA 5, HBD 5, PSA 159.15, QED 0.27
Compound (SMILES): NC(=O)CC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ODCTUBPUHXFKPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 346.39, ALogP -0.64, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): Oc1ccccc1C1=CN2CCC1CC2
InChIKey: MYQTVOSXIIRICR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 201.27, ALogP 2.46, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/CCC(=O)NC(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: ZDBVGUINZAENHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 440.51, ALogP -0.04, HBA 6, HBD 6, PSA 179.63, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2cccc(C(=O)O)c2)cc1
InChIKey: NSBCXQZXVLIOBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.41, ALogP 2.06, HBA 4, HBD 4, PSA 121.85, QED 0.38
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: WBNNGLSTECFJOB-VJKJWSEFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 678.82, ALogP 8.38, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(N4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)cc3)cc12
InChIKey: LYNZLARMPRESRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 609.73, ALogP 3.4, HBA 7, HBD 5, PSA 154.73, QED 0.15
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCC(C4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)CC3)cc12
InChIKey: SQMSKBYHTUAWDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 600.76, ALogP 3.59, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): COc1ccccc1C1=CN2CCC1CC2
InChIKey: UPDAFPDJKSGPME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 215.3, ALogP 2.76, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): C=C(C)CCOP(=O)(O)OP(=O)(O)O
InChIKey: NUHSROFQTUXZQQ-UHFFFAOYSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.09, ALogP 1.18, HBA 4, HBD 3, PSA 113.29, QED 0.48
Compound (SMILES): C1=C(c2ccccn2)C2CCN1CC2
InChIKey: IISZJVUWBJLLKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 186.26, ALogP 2.15, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIKey: LTZUJPUCWXJTSU-VPVJOJIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 350.41, ALogP 3.71, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccn2)cc1
InChIKey: XGIMZLXUZVHTQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 336.44, ALogP 1.67, HBA 4, HBD 3, PSA 97.44, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccccn2)cc1
InChIKey: CNHWXBQSGQIXBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.42, ALogP 1.63, HBA 4, HBD 3, PSA 97.44, QED 0.45
Compound (SMILES): C1=C(c2nc3ccccc3s2)C2CCN1CC2
InChIKey: NBAPIQQREIVGBA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 242.35, ALogP 3.36, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C1=C(c2nc3ccccc3o2)C2CCN1CC2
InChIKey: LCJWZLPNZLCYKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]QNB from guinea pig parotid gland
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 226.28, ALogP 2.89, HBA 3, HBD 0, PSA 29.27, QED 0.75
Compound (SMILES): CSCCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: RYZHAZRYCADWGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.49, ALogP 1.24, HBA 5, HBD 4, PSA 121.85, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N=C=S)cc1
InChIKey: IMDUFDNFSJWYQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 214.27, ALogP 1.07, HBA 4, HBD 1, PSA 72.52, QED 0.59
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCNCC1
InChIKey: ABERUOJGWHYBJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 207.25, ALogP 2.01, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2ccc(C(=O)O)cc2)cc1
InChIKey: JOCZIEBABSKQNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.41, ALogP 2.06, HBA 4, HBD 4, PSA 121.85, QED 0.38
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccccc3COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: UKDMXDZZUXNXAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N1CCOCC1)C(C)(C)C
InChIKey: FTWOUUKMIDBQOJ-QLFBSQMISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.52, ALogP 0.13, HBA 6, HBD 4, PSA 120, QED 0.34
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: XZFRIPGNUQRGPI-WLPVIMDJSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor delta (hPPARdelta)
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 350.5, ALogP 4.07, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)NCCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: WKSNOTTUESOCSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 506.61, ALogP 1.73, HBA 6, HBD 6, PSA 160.28, QED 0.14
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccn3)CC2)c1
InChIKey: RMGWJLOIEDIFJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCNCC3)cc12
InChIKey: LOMRCCDOEXSAMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 302.38, ALogP 0.48, HBA 4, HBD 3, PSA 83.38, QED 0.75
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LLGZHXKYLRDRCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 500.04, ALogP 5.11, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2ccccc2C(=O)O)cc1
InChIKey: MVNPHVMFGOKGFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 351.41, ALogP 2.06, HBA 4, HBD 4, PSA 121.85, QED 0.38
Compound (SMILES): COc1cccc2c1CCC(CCN1CCN(c3ccccc3)CC1)=C2
InChIKey: CQXXOUAHPSOSEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 348.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C=C(CCN1CCN(c3ccccc3)CC1)CC2
InChIKey: HMRKDGYERNRWGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 348.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CC(C)C(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FUTOZPRYRHXHHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 331.42, ALogP 1.14, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCN(c2ccccc2)CC1
InChIKey: BSTCJDNGLCVFKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.56, ALogP 5.11, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3ccccc3)CC1)CCC2
InChIKey: ULGUNJHZINAMQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): N#CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: LDLSIQAJNCKDBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.45, ALogP 4.03, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccc2)CC1
InChIKey: VKOJWPSHQQXTMQ-AWQFTUOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CCN)c5c4)c3)cc12
InChIKey: IXZIKHGSPUFXTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): N#CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: KQVOKKPXXIWBKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 150 mins by liquid scintillation counting method
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 318.42, ALogP 3.64, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: KKDGSWZZEGKXRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.58, ALogP 4.67, HBA 4, HBD 4, PSA 102.08, QED 0.23
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCCNS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)NCCCCCCOc5ccc6[nH]cc(CCN)c6c5)cc4)cc3)cc12
InChIKey: GEUIMYGOMQGWKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 829.1, ALogP 7.15, HBA 8, HBD 6, PSA 194.42, QED 0.03
Compound (SMILES): NCCc1c[nH]c2ccc(OCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: RMBLRCQXPCPHMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 435.53, ALogP 2.23, HBA 5, HBD 5, PSA 131.18, QED 0.23
Compound (SMILES): OCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: SKIRPYNHEMTYOI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.44, ALogP 3.63, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: BNMIOTKQNUSAEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.62, ALogP 1.78, HBA 6, HBD 4, PSA 142.7, QED 0.25
Compound (SMILES): N/C(=N\O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIKey: KDICUCDVBDXDPZ-RPBOFIJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive kinetic for thrombin inhibition Ki was determined
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 570.72, ALogP 1.24, HBA 6, HBD 4, PSA 157.43, QED 0.14
Compound (SMILES): CC(/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: SSAWUSNORQCOED-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.54, ALogP 1.23, HBA 5, HBD 5, PSA 150.95, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC(Cc2c[nH]cn2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: XNOCKRPGZKAOEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.61, ALogP 1.18, HBA 6, HBD 6, PSA 179.63, QED 0.13
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccn1
InChIKey: VZJMIYLTPATHJF-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3776 nM (pChEMBL 5.420000076293945)
Descriptors: MW 325.38, ALogP 4.13, HBA 4, HBD 2, PSA 74.55, QED 0.44
Compound (SMILES): c1ccc(N2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1
InChIKey: NJUJKEDBUFPIDQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from human Dopamine receptor D4
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.44, ALogP 3.8, HBA 3, HBD 0, PSA 11.41, QED 0.72
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2615.8 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC(Cc2c[nH]cn2)C(=O)NCC(=O)O)cc1
InChIKey: NMAZHZSPSGSCEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.48, ALogP -0.43, HBA 6, HBD 6, PSA 179.63, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: YAWCEEHWRJZVNM-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 488.65, ALogP 3.28, HBA 6, HBD 4, PSA 120.42, QED 0.3
Compound (SMILES): C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-JLHYYAGUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CC(=O)O)C(=O)O)cc1
InChIKey: ZHNZTZWWAQWWTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.37, ALogP -0.04, HBA 5, HBD 5, PSA 159.15, QED 0.27
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IARLQHYKUDROPT-GDNFTRMYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 416.52, ALogP 5.87, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: NHCDZDYMLCAHIV-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: In vitro binding affinity for Retinoic acid receptor RAR alpha
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.37, ALogP 4.39, HBA 3, HBD 1, PSA 63.33, QED 0.89
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JEAQLWJWPZGRJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484, ALogP 4.7, HBA 4, HBD 0, PSA 43.86, QED 0.31
Compound (SMILES): NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: SFOKJRGOEMIKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 378.48, ALogP 3.11, HBA 4, HBD 4, PSA 102.08, QED 0.34
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccc(COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIKey: IFTLFEAARDEHJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: IDTGHVXTQYWTPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccccc12
InChIKey: ZZLQHXCRRMUGQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors).
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCC(C)C(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: IMTGUGLNCFNYNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: CCYRVZGWDNSBAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: XUSDUSKCHYLHLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 464.57, ALogP 2.41, HBA 5, HBD 6, PSA 143.21, QED 0.18
Compound (SMILES): NCCc1c[nH]c2ccc(OCCN3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: GFOYUJCBRJCYDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 504.64, ALogP 2.25, HBA 6, HBD 4, PSA 125.63, QED 0.25
Compound (SMILES): NCCc1c[nH]c2ccc(OCCN3CCN(CCOc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: AIESARVMTCGTRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 490.65, ALogP 2.73, HBA 6, HBD 4, PSA 108.56, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AMLJFTMENZUCBN-ALYHAIMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1604.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JAKOWJIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1640.97
Compound (SMILES): COC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(C)=O)C1
InChIKey: YTFBNFMILWHYAP-UWJYYQICSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.47, ALogP 3.78, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)[C@H](OCc1ccc2c(cnc(=O)n2C)c1)C(=O)NO)C(C)(C)C
InChIKey: VOXBFNGVFFRNIE-FXVJXKIMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 609.72, ALogP 2.6, HBA 9, HBD 4, PSA 160.88, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2c[nH]cn2)cc1
InChIKey: RJDIAVCIEGETQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 325.42, ALogP 1, HBA 4, HBD 4, PSA 113.23, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccc2)cc1
InChIKey: WIAKAMSWLJQWOR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2564 nM (pChEMBL 5.590000152587891)
Descriptors: MW 335.45, ALogP 2.27, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HPIJZAVGIHKGTA-MAUKXSAKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.59, ALogP 0.23, HBA 8, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HZELUBQHAZKZKC-SWLSCSKDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.51, ALogP -0.94, HBA 8, HBD 2, PSA 133.32, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCOCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MTGNBEKVSCTMSE-OXJNMPFZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 447.51, ALogP 1.45, HBA 7, HBD 2, PSA 108.41, QED 0.51
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(NC(=O)COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIKey: DGISRQRHSYAYQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-hydroxytryptamine 1A receptor in CHO-K1 cells
Measurement: Ki = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 540.62, ALogP 3.69, HBA 6, HBD 6, PSA 160.28, QED 0.14
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: PPRHTQAPLDSYQI-TXCJTKGJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): CC(C)CC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FCIOTDXBRZKMDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccn(-c3ccccc3)c1)CC2
InChIKey: DZHKYKKLIHHVIU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from human Dopamine receptor D4
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.5, ALogP 3.41, HBA 4, HBD 1, PSA 40.51, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc3[nH]ccc3cc21
InChIKey: AZMQHXVJUIAXHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 278.31, ALogP 3.16, HBA 2, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): CCn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: CBDICMXAVIEZAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.37, ALogP 3.65, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): CCCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: HKQQBEWUPLWAAA-WMLDXEAASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.53, ALogP 0.02, HBA 8, HBD 2, PSA 145.79, QED 0.2
Compound (SMILES): CC(C)Cc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: NIUYUCAJYPRIRB-ACJLOTCBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.42, ALogP 2.27, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cc1coc2cc3c(cc12)CCN3C(=O)Nc1cccnc1
InChIKey: XUVXDEAIEBJEBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 293.33, ALogP 3.73, HBA 3, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc3sccc3cc21
InChIKey: GHKQFJFLZKURFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.37, ALogP 3.89, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1cn(C)c2cc3c(cc12)N(C(=O)Nc1ccccc1)CC3
InChIKey: JPVYSOVUBYKWEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.38, ALogP 4.08, HBA 2, HBD 1, PSA 37.27, QED 0.72
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(CCCc2ccccc2)C1=O
InChIKey: ZQCUSWUJEJFREJ-SICUDWHYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 3 (hSSTR-3)
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 589.78, ALogP 4.97, HBA 5, HBD 3, PSA 120.76, QED 0.18
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C2)C1=O
InChIKey: REJAGHRLIZEVSB-SUMWQHHRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 475.48, ALogP 0.4, HBA 8, HBD 2, PSA 149.45, QED 0.35
Compound (SMILES): CCCN1CCCC(c2cccc(C)c2C)C1
InChIKey: AORDKZRSVBDZJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, low affinity site
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(-c2ncc[nH]2)[nH]c2ccc(Cl)cc12
InChIKey: GWNVZICSCAVKDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against K103N/Y181C double mutant of HIV-1 reverse transcriptase
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 357.82, ALogP 4.04, HBA 3, HBD 2, PSA 78.61, QED 0.58
Compound (SMILES): Cc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)[nH]c1C
InChIKey: NRTULEQBQBOGFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against K103N/Y181C double mutant of HIV-1 reverse transcriptase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.88, ALogP 4.66, HBA 3, HBD 2, PSA 78.61, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc3c(ccn3Cc3ccccc3)cc21
InChIKey: TUCHOKBYAYGQNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.44, ALogP 4.68, HBA 3, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(CCC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JRJPXBUCHQFJHU-MAUKXSAKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.56, ALogP 1.18, HBA 7, HBD 2, PSA 136.56, QED 0.22
Compound (SMILES): COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: JRSHTLSUFIPCSG-BMIGLBTASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 292.34, ALogP 1.08, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): COc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: ZAIANDVQAMEDFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CN1CCc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: MFDGTFLMDIUFFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 294.36, ALogP 2.67, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QGTWMCXPSZIGIN-XJKSGUPXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.53, ALogP 0.83, HBA 7, HBD 3, PSA 145.35, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCc1ccccc1
InChIKey: VKKDPNMARMROOY-PAHDPSBJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.75, ALogP 5.75, HBA 5, HBD 4, PSA 124.96, QED 0.12
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: OQWMKRBWGAJEGE-PKOBYXMFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.55, ALogP 1.39, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2)C1=O
InChIKey: YIYXDKFJIKECAM-KBXCAEBGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.5, ALogP 1.01, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): CC(C)COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JAKYATQFPKVBNE-XJKSGUPXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.51, ALogP 0.25, HBA 7, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.87, ALogP 5.23, HBA 4, HBD 3, PSA 57.18, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(SC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NACPMNMCCDZXLH-AJAMINHISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.57, ALogP 0.74, HBA 8, HBD 3, PSA 145.35, QED 0.2
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: VDEUXXAFBFOEGY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from human Dopamine receptor D4
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 366.89, ALogP 4.61, HBA 3, HBD 1, PSA 28.4, QED 0.73
Compound (SMILES): CCCN1CCCC(c2c(C)cccc2C)C1
InChIKey: HBTLGWNZDLWXQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, low affinity site
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: UJUNISWMIDZDSX-SWLSCSKDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.48, ALogP -0.76, HBA 8, HBD 2, PSA 145.79, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIKey: SVELIFIDZRDCNX-HXMFWDKASA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.83, ALogP 7.18, HBA 6, HBD 3, PSA 113.96, QED 0.09
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIKey: PQTNBOHYXFCJGW-GQONXMRXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 537.68, ALogP 5.62, HBA 6, HBD 3, PSA 105.09, QED 0.22
Compound (SMILES): CCCN1CCCC(c2cc(C)cc(C)c2)C1
InChIKey: AMPXVBOIQBSQML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, low affinity site
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCN1CCCC(c2ccc(C)cc2C)C1
InChIKey: XMWBOCKXCDCQOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]YM-09151-2 binding to bovine retina membrane Dopamine receptor D2, low affinity site
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cncc(C)c1COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: YBFNSQBHQFSVAT-ZHRRBRCNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.48, ALogP 2.66, HBA 5, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)OP(=O)(O)CCCc1ccccc1
InChIKey: MPIMSIROJYQCNO-YWUUFRFPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.69, ALogP 4.97, HBA 5, HBD 4, PSA 124.96, QED 0.16
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1=O
InChIKey: WTYPBULLPNGNTN-ASSNKEHSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 504.43, ALogP 4.69, HBA 4, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): COc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)cc(OC)c1
InChIKey: FLJLPPYUZKFFLM-CMJOXMDJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 428.49, ALogP 2.67, HBA 6, HBD 2, PSA 97.33, QED 0.5