lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: DFWWIDHDAIZSDT-AVPSYHNVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 561.72, ALogP 4.14, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): Clc1ccc(Nc2nnc(NCc3ccncc3)c3ccccc23)cc1
InChIKey: HXPCKJPCDLSTDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 361.84, ALogP 5.03, HBA 5, HBD 2, PSA 62.73, QED 0.52
Compound (SMILES): Cc1cc(Cc2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc(C)n1
InChIKey: PXVHGHAKRNHTTB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.88, ALogP 5.63, HBA 4, HBD 1, PSA 50.7, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
InChIKey: GTXSRFUZSLTDFX-HRCADAONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 499.68, ALogP 1.16, HBA 6, HBD 4, PSA 127.92, QED 0.26
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: YKPYIPVDTNNYCN-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (Matrix metalloprotease-1)
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 423.52, ALogP 2.26, HBA 7, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](Cc1ccc(O)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: AZGQZLMNZIFOLE-ITNPDYSASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against prothrombinase (PTase) complex
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 675.77, ALogP -1.33, HBA 10, HBD 6, PSA 252.68, QED 0.03
Compound (SMILES): C1CCCC(NC2=NCCO2)CC1
InChIKey: DAIRUBYTBODIKT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human Alpha-2B adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 182.27, ALogP 1.68, HBA 3, HBD 1, PSA 33.62, QED 0.63
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
InChIKey: SXBWRHFAOQVOPG-VSBJFVJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 561.68, ALogP 3.57, HBA 6, HBD 4, PSA 125.99, QED 0.21
Compound (SMILES): Cc1cc(Cc2nnc(Nc3ccc(Cl)cc3)c3ccccc23)ccn1
InChIKey: ZQIINWWMLNWZKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.85, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.53
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: ANRXCWSBJHOAED-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 549.45, ALogP 5.76, HBA 6, HBD 1, PSA 93.14, QED 0.16
Compound (SMILES): COc1cccc2c1CCCC2CCCCCCN1CCN(C2CCCCC2)CC1
InChIKey: YWDVQCRTJZURGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striatum by [3H]spiroperidol displacement.
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.66, ALogP 6.02, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(Cc1cnc(N)nc1N)CC2
InChIKey: CUCBSCJBDZZPNK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 329.4, ALogP 1.78, HBA 7, HBD 2, PSA 99.52, QED 0.88
Compound (SMILES): Nc1ncc(CN2CCc3ccccc3C2)c(N)n1
InChIKey: OVGRYWJAWJKQCZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 255.32, ALogP 1.2, HBA 5, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
InChIKey: HBTAKNPQCLRELO-SLXWVAMBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.71, ALogP 4.47, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl
InChIKey: UIFQBRNVJVUAKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.27, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.5
Compound (SMILES): Oc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: ZSNZPFYMIVNIMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.38, ALogP 4.06, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): Clc1ccc(Sc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: DUSBNRXTCYVZOE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.87, ALogP 5.42, HBA 4, HBD 0, PSA 38.67, QED 0.48
Compound (SMILES): COc1cccc2c1CCCC2CCCCCN1CCN(C2CCCCC2)CC1
InChIKey: YTACRVLZUUYUQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striatum by [3H]spiroperidol displacement.
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.64, ALogP 5.63, HBA 3, HBD 0, PSA 15.71, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc(N)nc1N)CC2
InChIKey: GLXXCDORQLSBNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 315.38, ALogP 1.22, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2
InChIKey: MIFNJMYYYNKTQX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.37, ALogP 4.11, HBA 7, HBD 2, PSA 99.52, QED 0.59
Compound (SMILES): COc1cc2c(c3c1OCO3)C(C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)NC2CC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HCGLONGKSUMFIX-WOQJSSNBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 683.52, ALogP 6.62, HBA 6, HBD 1, PSA 66.4, QED 0.15
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.4, ALogP 4.67, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccccn3)c3ccccc23)cc1
InChIKey: GVGWASGJLBAGKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibitory activity against plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
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): 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 cRAR-beta-2 receptor by displacing 1.1 nM 3[H]-9-cis-RA
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
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 cRAR-beta-2 receptor by displacing 1.1 nM 3[H]-9-cis-RA
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 568.55, ALogP 2.03, HBA 9, HBD 1, PSA 139.75, QED 0.25
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.098 nM (pChEMBL 10.010000228881836)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 465.4, ALogP 1.72, HBA 8, HBD 3, PSA 133.6, QED 0.27
Compound (SMILES): COc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: UHSUYVQDJJMDAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.6, ALogP 3.98, HBA 6, HBD 0, PSA 48.91, QED 0.5
Compound (SMILES): CN(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12
InChIKey: RRJGHQGFXIURME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.58, ALogP 5.31, HBA 6, HBD 0, PSA 62.47, QED 0.35
Compound (SMILES): CN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12
InChIKey: FIVMAKXHQYXYSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
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), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against TMP-susceptible Dihydrofolate reductase from Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.52, ALogP 2.86, HBA 6, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): c1ccc(CCN2CCCCC2)cc1
InChIKey: DBDVAKGHPZJLTH-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 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 189.3, ALogP 2.72, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CN(c1ccc(Cl)cc1)c1nnc(Cc2ccncc2)c2ccccc12
InChIKey: OZGCCTRTFRHDJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.55, ALogP 4.28, HBA 6, HBD 2, PSA 85.99, QED 0.5
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccn1
InChIKey: YHQIGEQPWJUUHA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 560 nM (pChEMBL 6.25)
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), 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 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.55, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): O=C1NCCN1CC#CCN1CCCC1
InChIKey: NNQOKFWDPAVGRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 207.28, ALogP 0.11, HBA 2, HBD 1, PSA 35.58, QED 0.65
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), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1148.15 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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 120.23 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 482.65, ALogP 5.32, HBA 6, HBD 0, PSA 39.68, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1CNCCCc1ccccc1
InChIKey: VUAONNNCJVHIBJ-TUXUZCGSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding ability towards opioid receptor delta expressed in homogenates of rat brain.
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding ability towards opioid receptor delta expressed in homogenates of rat brain.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 607.51, ALogP 4.64, HBA 6, HBD 2, PSA 122.24, QED 0.34
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-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 593.49, ALogP 4.25, HBA 6, HBD 2, PSA 122.24, QED 0.36
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 5.96 nM (pChEMBL 8.220000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 4.78 nM (pChEMBL 8.319999694824219)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
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: Inhibition in Kv1.3 expressed in human L929 by patch clamp method
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.36, ALogP 4.06, HBA 6, HBD 1, PSA 78.13, QED 0.53
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-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1486.65
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki > 680 nM (pChEMBL 6.166999816894531)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 759.62, ALogP 7.93, HBA 6, HBD 0, PSA 57.61, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CO)COCCCc1ccccc1
InChIKey: DLPBBVPHWIOXTJ-KNQAVFIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding ability towards opioid receptor delta expressed in homogenates of rat brain.
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
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: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 632.63, ALogP 2.81, HBA 6, HBD 2, PSA 125.12, QED 0.38
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 606.56, ALogP 3.94, HBA 4, HBD 5, PSA 143.63, QED 0.23
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 594.76, ALogP 4.21, HBA 5, HBD 5, PSA 167.42, QED 0.23
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 677.51, ALogP 8.71, HBA 5, HBD 1, PSA 54.29, QED 0.13
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-TUAVJWHBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 677.51, ALogP 8.71, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): O/N=C(/COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JRQLUGQQZPCLHN-VDMDNSBISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 663.49, ALogP 8.54, HBA 5, HBD 2, PSA 65.29, QED 0.1
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ORMFBQJKAWHTKC-MLYMZAKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 677.51, ALogP 8.71, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CC[C@@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AIAQAZVHKNKTDU-MRNBDVKYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 727.57, ALogP 6.18, HBA 7, HBD 1, PSA 77.84, QED 0.15
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CC[C@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AIAQAZVHKNKTDU-PDQPOBEUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 727.57, ALogP 6.18, HBA 7, HBD 1, PSA 77.84, QED 0.15
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCC(N(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZCXLYGVZLHNYBD-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 740.62, ALogP 6.5, HBA 7, HBD 0, PSA 60.85, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCC(NC(C)=O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQNPCQVHVHOWEK-BJSJXSMNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 754.6, ALogP 6.08, HBA 7, HBD 1, PSA 86.71, QED 0.15
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC
InChIKey: BXLAVJWSFYZDPF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)COCCCc1ccccc1
InChIKey: XCNLHYDEJHTWRT-GCJKJVERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding ability towards opioid receptor delta expressed in homogenates of rat brain.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.52, ALogP 3.03, HBA 4, HBD 3, PSA 84.58, QED 0.55
Compound (SMILES): CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(C)C)C(F)(F)F
InChIKey: IRHCVAKIIIJENN-ASLOAULGSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 520.55, ALogP 2.15, HBA 6, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C(C)C
InChIKey: PQNJYNTYQQZVFE-FUKCDUGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (resynthesized compound)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.33, ALogP 1.77, HBA 6, HBD 3, PSA 138.87, QED 0.41
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(C)C)NCc3cccc(CN)c3)nnc12
InChIKey: XHVWVRVMAWQJBS-UHFFFAOYSA-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 790.03, ALogP 5.3, HBA 11, HBD 5, PSA 189.52, QED 0.07
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)CC(O)C(CC3CCCCC3)NC(=O)C(CC(C)C)NCc3cccc(CN)c3)nnc12
InChIKey: ASLJBJSPXXPPAB-UHFFFAOYSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 830.09, ALogP 6.22, HBA 11, HBD 5, PSA 189.52, QED 0.06
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)CC(O)C(CC3CCCCC3)NC(=O)C(CC(C)C)NCc3ccccn3)nnc12
InChIKey: ATVAFUOHBKPGNW-UHFFFAOYSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 802.04, ALogP 6.16, HBA 11, HBD 4, PSA 176.39, QED 0.08
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CBVMBZMUENWLBJ-JFXHSDHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 713.55, ALogP 5.93, HBA 7, HBD 1, PSA 77.84, QED 0.17
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CC(O)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RJJQCAFISBUDKV-XOKHWMEBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 699.52, ALogP 5.54, HBA 7, HBD 1, PSA 77.84, QED 0.18
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UVOAJCZYUXEUOW-XOKHWMEBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 683.52, ALogP 6.57, HBA 6, HBD 0, PSA 57.61, QED 0.14
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: IHYHXNKLWLTICM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested on transfected cell membranes selectively expressing human 5-hydroxytryptamine 2C receptor using [3H]mesulergine
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 329.39, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](COCCCc1ccccc1)COC(C)(C)C
InChIKey: VPGFGOKAQKDDNQ-DHLKQENFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding ability towards opioid receptor delta expressed in homogenates of rat brain.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.63, ALogP 3.83, HBA 5, HBD 3, PSA 93.81, QED 0.42
Compound (SMILES): CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(C)C)C(F)(F)F
InChIKey: FFHSLXIZSIANGX-PADBXJOESA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 729.17, ALogP 4.31, HBA 8, HBD 3, PSA 168.05, QED 0.23
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl)C(C)C
InChIKey: YGBPNTMPNPGUMG-KTQQKIMGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (resynthesized compound)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 509.77, ALogP 2.42, HBA 6, HBD 3, PSA 138.87, QED 0.31
Compound (SMILES): Oc1cccc(O)c1O
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 126.11, ALogP 0.8, HBA 3, HBD 3, PSA 60.69, QED 0.45