lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCC[C@H]2C(N)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: PXOYMRRBWTYUBA-BMZRIGGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 740.57, ALogP 5.82, HBA 7, HBD 1, PSA 100.7, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: MSXAXOGMQYORSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.48, ALogP 5.66, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: UTBZTQCKLUFYTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.4, ALogP 4.67, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): COC(=O)C1C(CCc2ccccc2)=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(C(N)=O)cc2)n2c(=O)n(Cc3cc(F)ccc3F)c(=O)n21
InChIKey: HQQREVQTBOMVGU-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Compound was evaluated for its inhibitory activity against Kallikrein
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 787.82, ALogP 1.61, HBA 12, HBD 4, PSA 219.61, QED 0.05
Compound (SMILES): COc1ccc(-n2c(=O)n3n(c2=O)C(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(C(N)=O)cc2)C=CC3CC(C)C)cc1
InChIKey: KTNICSCPSOLHGU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its binding affinity to the trypsin enzyme
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 661.76, ALogP 1.15, HBA 11, HBD 4, PSA 202.54, QED 0.1
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccccn3)c3ccccc23)cc1
InChIKey: GVGWASGJLBAGKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CN(CCCCN1CCN(c2nsc3ccccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: AKAGMBZAYKLABH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.65, ALogP 4.58, HBA 7, HBD 0, PSA 52.57, QED 0.37
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(C)C
InChIKey: FRRUPPDKKTVORB-CXTIUDGFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.66, ALogP 2.85, HBA 6, HBD 4, PSA 125.99, QED 0.26
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: RZPBRFAWGFEIIF-OUPRKWGVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 731.87, ALogP 0.14, HBA 10, HBD 5, PSA 241.68, QED 0.04
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)c1nsc2ccccc12
InChIKey: BDULTTOIULVIHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.52, ALogP 2.84, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: VZNWRBOVBLYQPH-VWNXMTODSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.57, ALogP 4.17, HBA 4, HBD 3, PSA 75.63, QED 0.38
Compound (SMILES): CC(/C=C/C1CC1/C=C/C1=CC(C)(C)CCC1(C)C)=C\C(=O)O
InChIKey: GEYVGEVTMFGWIC-UTLHNGROSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards cRARbeta2 receptor by displacing 0.82 nM 3[H]all-trans-RA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 314.47, ALogP 5.54, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1nsc2ccccc12
InChIKey: MZSPDUGCCTYLQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 5589 nM (pChEMBL 5.25)
Descriptors: MW 421.53, ALogP 3.42, HBA 7, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): CC(=C/C(=O)O)/C=C/C1CC1/C=C/C1=CC(C)(C)CCC1(C)C
InChIKey: GEYVGEVTMFGWIC-WHJOVFPESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards cRARbeta2 receptor by displacing 0.82 nM 3[H]all-trans-RA
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 314.47, ALogP 5.54, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)CS(=O)(=O)N1CCOCC1
InChIKey: OFKCKYMJSALCIS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 568.55, ALogP 2.03, HBA 9, HBD 1, PSA 139.75, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H]1CCS(=O)(=O)C1
InChIKey: WGUDWHYBVHSPSU-DRNYJLRZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 731.96, ALogP 3.65, HBA 8, HBD 4, PSA 157.8, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: ORLPHOALLZATDZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 526.51, ALogP 2.26, HBA 8, HBD 1, PSA 130.52, QED 0.27
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H](O)CO
InChIKey: UWWZSLPTPKEDCJ-ZYMOGRSISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.4, ALogP 1.72, HBA 8, HBD 3, PSA 133.6, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7c(F)ccc(F)c67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: VBZSVPYGMWJBKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 676.78, ALogP 6.18, HBA 7, HBD 0, PSA 85.38, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7cccc(F)c67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: SVZWHYBKLRIBMQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 658.79, ALogP 6.04, HBA 7, HBD 0, PSA 85.38, QED 0.24
Compound (SMILES): COc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: UHSUYVQDJJMDAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 342.4, ALogP 4.37, HBA 5, HBD 1, PSA 59.93, QED 0.58
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)ccc(OC)c1OC
InChIKey: DQDAHRKHWVTGOB-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 308.38, ALogP 1.62, HBA 5, HBD 2, PSA 71.03, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCCN(C)C(=O)c2nsc3ccccc23)CC1
InChIKey: SFRDJPWNPXRKGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.6, ALogP 3.98, HBA 6, HBD 0, PSA 48.91, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: LWLBPGZDXISQPZ-WBVHZDCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.45, ALogP 2.29, HBA 4, HBD 4, PSA 86.63, QED 0.54
Compound (SMILES): CN(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: RRJGHQGFXIURME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 466.58, ALogP 5.31, HBA 6, HBD 0, PSA 62.47, QED 0.35
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: DBQKVSDKOHUTFP-SJORKVTESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.45, ALogP 2.59, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): CN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12
InChIKey: FIVMAKXHQYXYSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 422.46, ALogP 4.06, HBA 6, HBD 0, PSA 75.61, QED 0.48
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N(C)c2ccccc2-c2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2)cc1
InChIKey: FFQHMGVLEWVYDV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 604.75, ALogP 6.87, HBA 5, HBD 1, PSA 86.1, QED 0.25
Compound (SMILES): CCc1nccn1-c1ccccc1C(=O)Nc1ccc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)cc1
InChIKey: OZGKCZPZPBBRDV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 650.82, ALogP 5.99, HBA 7, HBD 1, PSA 100.01, QED 0.18
Compound (SMILES): COc1cc2c(c3c1OCO3)[C@@H](C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-SECBINFHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7ccccc67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: XRZABVXOXGEMQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against muscarinic acetylcholine receptor M2
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 640.8, ALogP 5.9, HBA 7, HBD 0, PSA 85.38, QED 0.25
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: WCYAWVVNZFAEIQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 545.49, ALogP 2.7, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): CC1(C)OCC(C[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: GPQULZGUYNODGJ-FUKCDUGKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.29
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2ccccc2c1
InChIKey: KZPLDAGPIVXPII-QLLQDVQFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 527.71, ALogP 3.95, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nsc3ccccc23)CC1
InChIKey: IQFSIQRNTBHQDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2nsc3ccccc23)CC1
InChIKey: FXWOSRWSZZCAGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.52, ALogP 2.86, HBA 6, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H]1CCOC1
InChIKey: JPWJMZNJZWAWDA-DRNYJLRZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 683.89, ALogP 4.25, HBA 7, HBD 4, PSA 132.89, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](S)Cc1ccccc1
InChIKey: ANWYVKFUASSHRV-RBUKOAKNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.49, ALogP 2.91, HBA 4, HBD 3, PSA 71.19, QED 0.43
Compound (SMILES): c1ccc(CCN2CCCCC2)cc1
InChIKey: DBDVAKGHPZJLTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 189.3, ALogP 2.72, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: JRETZIRTFPWNMT-ZWKOTPCHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.46, ALogP 2.82, HBA 3, HBD 4, PSA 82.19, QED 0.48
Compound (SMILES): CN(c1ccc(Cl)cc1)c1nnc(Cc2ccncc2)c2ccccc12
InChIKey: OZGCCTRTFRHDJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.85, ALogP 5.04, HBA 4, HBD 0, PSA 41.91, QED 0.51
Compound (SMILES): CSc1c2n(c3cc(Cl)ccc13)CCN(Cc1cnc(N)nc1N)C2
InChIKey: IDRYQRLCJXCFLM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.9, ALogP 2.99, HBA 7, HBD 2, PSA 85.99, QED 0.69
Compound (SMILES): CC1c2cc(Cc3ccccc3)c(-c3ccccc3)n2CCN1Cc1cnc(N)nc1N
InChIKey: BYYHQKXHHYWFBF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.55, ALogP 4.28, HBA 6, HBD 2, PSA 85.99, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2cccs2)cc1)C(=O)O)C(CS)Cc1cccc(Br)c1
InChIKey: WUHLAZBCTJOVCQ-IJHRGXPZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.47, ALogP 5.08, HBA 4, HBD 3, PSA 66.4, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)Cc1cccc(Br)c1
InChIKey: JWMPXBOGHZXFKD-FUBQLUNQSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.38, ALogP 3.83, HBA 3, HBD 4, PSA 82.19, QED 0.39
Compound (SMILES): C[C@@H]1OC(C)(C)OC1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: FATWEDBJJYSZOL-JUPPYLHDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): CC1(C)C2=CCNC[C@@]2(C)CC[C@@H]1O
InChIKey: DXCNJPUVXKPFQG-CMPLNLGQSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.31, ALogP 1.7, HBA 2, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): Nc1nc(O)c2ncn(CC=C(CO)CO)c2n1
InChIKey: XXQDQFMZLCTDTI-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity was determined against Herpes simplex virus (HSV) -1 thymidine kinase in vero cell monolayer culture
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.25, ALogP -0.97, HBA 8, HBD 4, PSA 130.31, QED 0.51
Compound (SMILES): c1ccc2c(CCCCCN3CCN(C4CCCCC4)CC3)cccc2c1
InChIKey: FQCAQPNDTPKFEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.58, ALogP 5.5, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): c1ccc2c(CCCCN3CCN(C4CCCCC4)CC3)cccc2c1
InChIKey: XKQYNHNOTJXFNU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 350.55, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CC(=O)NC(Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: FXUGQWABROMTDA-NVHKAFQKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of binding to Src SH2 domain
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 619.61, ALogP 1.94, HBA 7, HBD 6, PSA 214.58, QED 0.17
Compound (SMILES): CC(C)(NC(=O)CCc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: WWFHJPXZDOFINE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of binding to Src SH2 domain
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 576.58, ALogP 3, HBA 6, HBD 5, PSA 185.48, QED 0.22
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccn1
InChIKey: YHQIGEQPWJUUHA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.44, ALogP 4.14, HBA 7, HBD 1, PSA 106.03, QED 0.28
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: GXQXFRYCUXQDFS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.45, ALogP 4.74, HBA 6, HBD 1, PSA 93.14, QED 0.27
Compound (SMILES): CN1C(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: SBVGWUXDJBPGDG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 509.97, ALogP 2.79, HBA 7, HBD 1, PSA 124.53, QED 0.24
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c(OCc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2)c1
InChIKey: LNVGZHWYXBSHQH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 648.8, ALogP 7.09, HBA 6, HBD 1, PSA 95.33, QED 0.21
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(CN2CCCC2)cc1)[C@@H](C)CC
InChIKey: XZUGYLKCDURJSJ-GBIMTFRJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 564.77, ALogP 3.82, HBA 5, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: CGYHWAGHBNRYKO-GEACWSGUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 529.72, ALogP 3.74, HBA 6, HBD 5, PSA 119.92, QED 0.16
Compound (SMILES): COc1cccc2c(CCCN3CCN(C4CCCCC4)CC3)cccc12
InChIKey: OAXSBEWCGPXYFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Displacement of (+)-[3H]pentazocine from mouse sigma 1 receptor in TRAMP cell membrane
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 366.55, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccsc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: JJORTIMBPCPJQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 474.69, ALogP 6.68, HBA 6, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): O=C1NCCN1CC#CCN1CCCC1
InChIKey: NNQOKFWDPAVGRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Muscarinic acetylcholine receptor M3 agonistic/antagonistic activity in guinea pig ileum
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 207.28, ALogP 0.11, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Clc1ccc(CCN2CCNCC2)cc1Cl
InChIKey: OWINIGBJQWGIJU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 259.18, ALogP 2.44, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCCc3cccc4ccccc34)CC2)cc1
InChIKey: DTQZMKWPJURSOX-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 473.58, ALogP 2.92, HBA 3, HBD 5, PSA 126.58, QED 0.28
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWDVSBLGMMLBCU-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 511.67, ALogP 4.73, HBA 3, HBD 4, PSA 111.31, QED 0.23
Compound (SMILES): c1ccc2c(c1)CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: YKRPIOCDRMZEBF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 340.56, ALogP 4.84, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: PPMNGUYXXMNROD-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 470.46, ALogP 2.05, HBA 6, HBD 4, PSA 152.69, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC(C)/C=C/CCCc1ccccc1
InChIKey: JTIAGBUEVSISAS-JKAVFEACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding ability towards opioid receptor mu expressed in homogenates of rat brain.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 380.53, ALogP 3.96, HBA 3, HBD 3, PSA 75.35, QED 0.46
Compound (SMILES): CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: SUIZRDJCBVPASY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 273.21, ALogP 2.78, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: PZZYKNOURKSWRH-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.46, ALogP 2.05, HBA 6, HBD 4, PSA 152.69, QED 0.37
Compound (SMILES): Fc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(C(F)(F)F)c1
InChIKey: FZROGUOMLPOFBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.36, ALogP 5.52, HBA 4, HBD 1, PSA 50.7, QED 0.46
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
InChIKey: WGLPSCZHULDZSS-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CN(CCCCN1CCN(c2csc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: MPZIBOGLQLOZET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 482.65, ALogP 5.32, HBA 6, HBD 0, PSA 39.68, QED 0.33
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(Cc2cccc(I)c2)CC1
InChIKey: YVZFDJUHGYARBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.29, ALogP 4.38, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1CNCCCc1ccccc1
InChIKey: VUAONNNCJVHIBJ-TUXUZCGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding ability towards opioid receptor mu expressed in homogenates of rat brain.
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 423.6, ALogP 3.48, HBA 4, HBD 3, PSA 78.59, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1COCCCc1ccccc1
InChIKey: KHTHDTHIFBMWBR-TUXUZCGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding ability towards opioid receptor mu expressed in homogenates of rat brain.
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 424.59, ALogP 3.91, HBA 4, HBD 2, PSA 75.79, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: PTHTXCJHLYXEMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.4, ALogP 4.92, HBA 1, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QYLJBVNSXNPXCO-DWACAAAGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 607.51, ALogP 4.64, HBA 6, HBD 2, PSA 122.24, QED 0.34
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: RNBKLLRHZMICDI-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase from L1210 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.47, ALogP 2.61, HBA 7, HBD 4, PSA 152.95, QED 0.3
Compound (SMILES): CC(C)CCn1c(=O)n2n(c1=O)C(C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(C(N)=O)cc1)C=CC2CC(C)C
InChIKey: MTFCQAPOAHFDMX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its binding affinity to the trypsin enzyme
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 625.77, ALogP 1.2, HBA 10, HBD 4, PSA 193.31, QED 0.12
Compound (SMILES): CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(C(N)=O)cc2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1
InChIKey: GDXSOPXPZLEHAW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its binding affinity to the thrombin
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 693.81, ALogP 1.79, HBA 10, HBD 4, PSA 193.31, QED 0.08
Compound (SMILES): CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCc2ccc(C(N)=O)cc2)N2C(=O)C(N)(Cc3ccccc3)C(=O)N2C1
InChIKey: SHMGKPFIDDFOGN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its binding affinity to the thrombin
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 603.68, ALogP -0.56, HBA 8, HBD 5, PSA 211.02, QED 0.09
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: PALKXFSSVDMBNG-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 593.49, ALogP 4.25, HBA 6, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3c[nH]c4ccccc34)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: WPUMZOISPKYNEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 507.7, ALogP 7.1, HBA 5, HBD 3, PSA 82.55, QED 0.32
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MSBZCXRRCQFTEW-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.55, ALogP 1.19, HBA 7, HBD 2, PSA 135.99, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LTSLMOGTHMDZSU-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 626.77, ALogP 5.26, HBA 7, HBD 2, PSA 135.99, QED 0.22
Compound (SMILES): Cc1cc(-c2ccccc2)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QNXHNYWATWZDKX-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 564.69, ALogP 3.91, HBA 7, HBD 2, PSA 135.99, QED 0.29
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)O)cc1
InChIKey: KLIVJDFDIVVAGE-YADHBBJMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 474.6, ALogP 3.45, HBA 4, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(C)cc1)CC(=O)O
InChIKey: GOFLUZCVSLWGBX-PKTZIBPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 488.63, ALogP 3.54, HBA 5, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(O)c(OC)c3occc3c2OC)c1
InChIKey: NZQFVFZKSNUANG-BQYQJAHWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.36, ALogP 4.06, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1c(C(=O)/C=C/c2cc(Br)cs2)c(O)c(OC)c2occc12
InChIKey: VASOZZCCIPIYAT-ONEGZZNKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.26, ALogP 4.88, HBA 6, HBD 1, PSA 68.9, QED 0.48
Compound (SMILES): CCCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCCC)c1=O
InChIKey: IESVYUIVHGVRBK-VAWYXSNFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 470.57, ALogP 3.69, HBA 9, HBD 0, PSA 89.51, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: JRASILDVBXRULQ-JGTCQGJSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1470.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: QUJJLVYASRPXIB-OPUGRIPDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1486.65
Compound (SMILES): CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(C(N)=O)cc2)N2C(=O)C(Cc3ccccc3)(Cc3ccccc3)C(=O)N2C1
InChIKey: BHFCHAZVFUWCHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its binding affinity to the thrombin
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 692.82, ALogP 2.01, HBA 7, HBD 4, PSA 185, QED 0.08
Compound (SMILES): CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XVQGNAJFDDNMTE-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 606.78, ALogP 4.89, HBA 7, HBD 2, PSA 135.99, QED 0.25
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UESHKYHHGAWWJF-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 606.78, ALogP 4.94, HBA 7, HBD 2, PSA 135.99, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ARCGLELRWICRKX-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.75, ALogP 4.72, HBA 7, HBD 2, PSA 135.99, QED 0.25
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)NC2CCc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KHVZJHSTPBSVMD-RRYCAANRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 759.62, ALogP 8.15, HBA 6, HBD 1, PSA 66.4, QED 0.11
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCc3ccccc3C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KLFRSZNXCXNAGN-YTRKXGHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 759.62, ALogP 7.93, HBA 6, HBD 0, PSA 57.61, QED 0.11
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1Sc1ccccc1
InChIKey: FSYWBBGSAWECCQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 296.35, ALogP 4.16, HBA 4, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3nc4ccccc4s3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: WFEPTTNBOOQKFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 525.74, ALogP 7.23, HBA 7, HBD 2, PSA 79.65, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CO)COCCCc1ccccc1
InChIKey: DLPBBVPHWIOXTJ-KNQAVFIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding ability towards opioid receptor mu expressed in homogenates of rat brain.
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 400.52, ALogP 2.01, HBA 5, HBD 4, PSA 104.81, QED 0.43
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: XQAMVCHQGHAELT-NHNZYLEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase was determined at a dose of 50 mg/kg
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 632.63, ALogP 2.81, HBA 6, HBD 2, PSA 125.12, QED 0.38
Compound (SMILES): CC(C)C(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)C(F)(F)F
InChIKey: NTDLEIISYQSGTL-HXHKCGNDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for purified Human neutrophil elastase was determined in the presence of pig liver esterase, in vitro.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 702.72, ALogP 4.29, HBA 7, HBD 2, PSA 134.35, QED 0.2
Compound (SMILES): COc1c(C(C)=O)c(OCc2ccc(COc3c(C(C)=O)c(OC)c4ccoc4c3OC)c(C(=O)O)c2)c(OC)c2occc12
InChIKey: BRBOOKZIDBWXKB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 618.59, ALogP 6.47, HBA 11, HBD 1, PSA 153.1, QED 0.14
Compound (SMILES): COc1c(C(C)=O)c(OCc2ccc(COc3c(C(C)=O)c(OC)c4ccoc4c3OC)cc2)c(OC)c2occc12
InChIKey: PDUPQMQVOQQAKM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 574.58, ALogP 6.78, HBA 10, HBD 0, PSA 115.8, QED 0.15
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1CCCC1)C(=O)O
InChIKey: WTFHRJMLAYUNGL-XPPIMPSXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 606.56, ALogP 3.94, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: MDVRPUVKVLBCJM-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 497.64, ALogP 4.34, HBA 3, HBD 4, PSA 111.31, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MVSOMYSOBLPTHP-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 512.66, ALogP 4.37, HBA 3, HBD 5, PSA 123.34, QED 0.22
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RSUUFOSQEAFIJT-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 533.7, ALogP 3.89, HBA 4, HBD 4, PSA 128.38, QED 0.23
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PFFXQKXVYQGMMV-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.64, ALogP 4.34, HBA 3, HBD 4, PSA 111.31, QED 0.26
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: SCTZVHRHWDIACG-SDQGROKRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 594.76, ALogP 4.21, HBA 5, HBD 5, PSA 167.42, QED 0.23
Compound (SMILES): CCCCC(O)[C@H](CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(C)cn12
InChIKey: PCEISYOWIKYGIT-BGERDNNASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.61, ALogP 3.93, HBA 6, HBD 2, PSA 92.41, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CCN(C(=O)NCc2ccc(NC(=N)N)cc2)CC1
InChIKey: CWPVXFPPNTXUBS-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 423.52, ALogP 2.07, HBA 3, HBD 4, PSA 117.79, QED 0.43
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: GWNRSBOBHVFWSC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 481.54, ALogP 5.08, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ORMFBQJKAWHTKC-FFEXHNSESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 677.51, ALogP 8.71, HBA 5, HBD 1, PSA 54.29, QED 0.13