lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: HGCIAEDEQLOQDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.84, ALogP 3.74, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1
InChIKey: GJYSEBOVCLZXAI-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)nn1
InChIKey: YAAICMUDFYIZAV-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3sccc3c2)nn1
InChIKey: SLGFKQGLWGSOOE-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 322.44, ALogP 3.25, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: YFKOVEAYCFZGHJ-KBPBESRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki > 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 306.37, ALogP 1.91, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ccc3c2)nn1
InChIKey: QFTDXJSULDICOM-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): C#C[C@@H]1C[C@H](F)CN1C(=O)CC(C)(C)CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: SJTHJFXLNKJCTG-MANSERQUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.91, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N1CCCC1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FYFDTQHKJZKAAF-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 306.41, ALogP 0.88, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)nn1
InChIKey: PZVTWWKRIHYSCB-KBPBESRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 373.38, ALogP 3.54, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccc3[nH]ccc23)nn1
InChIKey: WWJUMKBYECETBC-STQMWFEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki > 57 nM (pChEMBL 7.24399995803833)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3cc[nH]c3c2)nn1
InChIKey: GXDHZTRIXRWLLN-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): Cc1cc2cc(-c3ccc(N4C[C@@H]5C[C@H]4CN5C)nn3)ccc2[nH]1
InChIKey: PVRYQEGJMHZJRA-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 319.41, ALogP 2.83, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccccc2)cn1
InChIKey: RKHDYSPQWSSHAH-KBPBESRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by whole-cell patch clamp
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c1C
InChIKey: QOWJHUFMPPFELP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.74, ALogP 2.7, HBA 8, HBD 2, PSA 119.49, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCN(C6CC6)CC5)cc4)CC3)CC2)c1C
InChIKey: HWZVYNMATDDRGV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.82, ALogP 3.14, HBA 8, HBD 2, PSA 113.5, QED 0.36
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2)CC1
InChIKey: TWUHFGMOEBVGGW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.84, ALogP 2.63, HBA 9, HBD 2, PSA 122.73, QED 0.31
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)Nc4ccccc4)CC3)cc2)CC1
InChIKey: WVNVANHURONWTG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.67, ALogP 2.3, HBA 8, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): CN1CC2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: GHPKBFZQNLPFFZ-BIGUYTSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.54, ALogP 3.19, HBA 5, HBD 0, PSA 31.31, QED 0.77
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: RATQVALKDAUZBW-UEKZKNBCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against Hepatitis C virus NS3 protease by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: PEFNSGRTCBGNAN-RQXATKFSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.26
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-HSZRJFAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: CBGUOGMQLZIXBE-XGQKBEPLSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.98, ALogP 4.1, HBA 5, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-DPOQDUSSSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@H](O)CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
InChIKey: PJQMINRIJUCTIZ-FKONRUPGSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 608.9, ALogP 7.47, HBA 7, HBD 3, PSA 105.45, QED 0.08
Compound (SMILES): NC(N)=NCCCC(NCc1c[nH]c2ccccc12)C(=O)O
InChIKey: KCCJNGICTCRAKO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.76, HBA 3, HBD 5, PSA 129.52, QED 0.28
Compound (SMILES): NC(N)=NCCC[C@@H](NCc1ccc2ccccc2c1)C(=O)O
InChIKey: RSUFXRMHJHYYQG-OAHLLOKOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 1.44, HBA 3, HBD 4, PSA 113.73, QED 0.33
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1cccc2ccccc12
InChIKey: MOENHRSRNGVQFI-VWLOTQADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 439.56, ALogP 4.14, HBA 3, HBD 4, PSA 105.53, QED 0.18
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)NCc1c[nH]c2ccccc12
InChIKey: PKLUWFADRRIBQE-DEOSSOPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 442.57, ALogP 3.15, HBA 3, HBD 5, PSA 121.32, QED 0.15
Compound (SMILES): C=CCOC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1
InChIKey: YBCMFFPCSDMOGV-SFHVURJKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.45, ALogP 2.08, HBA 4, HBD 3, PSA 102.73, QED 0.2
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1
InChIKey: LPIIJPUTCIWQJL-VWLOTQADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.56, ALogP 4.14, HBA 3, HBD 4, PSA 105.53, QED 0.18
Compound (SMILES): NC(N)=NCCC[C@@H](NCc1c[nH]c2ccccc12)C(=O)O
InChIKey: KCCJNGICTCRAKO-CYBMUJFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.76, HBA 3, HBD 5, PSA 129.52, QED 0.28
Compound (SMILES): COc1ccc(CN[C@H](CCCN=C(N)N)C(=O)O)c(Cl)c1OC
InChIKey: CXYVXCLOQCKJCH-SNVBAGLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.83, ALogP 0.95, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): COc1ccc(CN[C@H](CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: QHQBLLAISBIVRN-LLVKDONJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 0.3, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): COc1ccc(CNC(CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: QHQBLLAISBIVRN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 0.3, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: PHSMOUBHYUFTDM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta-2 adrenergic receptor in guinea pig tracheal chain assessed as relaxation of spontaneously contracted tracheal smooth muscle
Measurement: ED50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)c1ccccc1Cl
InChIKey: YREYLAVBNPACJM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 227.74, ALogP 2.76, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): CSCCC(N)CS
InChIKey: NSPBTQHSHXESOT-UHFFFAOYSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibition of APB in rat testis using ArgbetaNA as substrate
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 151.3, ALogP 1, HBA 3, HBD 2, PSA 26.02, QED 0.59
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(-n2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIKey: HFSOOUWWUZJQOW-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.44, ALogP 4.56, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccc2c(CCC3CCNCC3)c[nH]c2c1
InChIKey: SZOBBASBYGQYRQ-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 3, PSA 48.05, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: GFALBLFYNPKAAO-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 3, PSA 48.05, QED 0.78
Compound (SMILES): Clc1ccc2[nH]cc(CC3CCNCC3)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: LNLKOBYVBOBFKW-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 248.76, ALogP 3.36, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)O
InChIKey: GSFCOAGADOGIGE-BYPYZUCNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 199.1, ALogP -1.1, HBA 4, HBD 4, PSA 130.08, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(COP(=O)(O)OC2C(O)C(COP(=O)(O)OC3C(O)C(COP(=O)(O)O)CC3n3cnc4c(N)ncnc43)CC2n2cnc3c(N)ncnc32)C(O)C1O
InChIKey: IHEZQQQMZUKPON-UHFFFAOYSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibitory activity to prevent binding of added ppp5'A2'p5'A2'pA2'p5'A3'[32P]p5' (c3 label) to RNase L in rabbit reticulocytes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 999.73, ALogP -1.51, HBA 27, HBD 11, PSA 468.06, QED 0.05
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-FSSWDIPSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XNPYGVCNHOXQRJ-DSITVLBTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 494.53, ALogP 3.46, HBA 4, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZCWSCSISGQAJNC-SGNDLWITSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.5, ALogP 3.59, HBA 4, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: HYHWKYMUCMZAME-OWAUWMPXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.53, ALogP 3.9, HBA 4, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: WRVVJFLQCNNQSS-JBLDHEPKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.23, ALogP 1.77, HBA 4, HBD 4, PSA 129.72, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: CWJPVKSBGVPXRD-YZVOILCLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.43, ALogP 2.68, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)c1ccccc1)C(=O)O
InChIKey: NCJYNTULOJIUPY-GLYQVZKVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.5, ALogP 4.03, HBA 4, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): CC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MMWNOZXGYRPSCJ-FWZRCDJUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for C+D stereoisomer)
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.43, ALogP 2.23, HBA 4, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)c1ccccc1)C(=O)O
InChIKey: YMIFJBDRVZYAMT-ARUMESGUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.53, ALogP 3.39, HBA 5, HBD 5, PSA 149.95, QED 0.25
Compound (SMILES): N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)O
InChIKey: NIIDEJBIXSLRGB-VWNXMTODSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466.47, ALogP 3.64, HBA 4, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: AMVYHACYWKNDDZ-SGNDLWITSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: inhibitory activity on angiotensin I converting enzyme (ACE) using cbz-Phe-His-Leu as substrate.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.5, ALogP 3, HBA 5, HBD 5, PSA 149.95, QED 0.26
Compound (SMILES): C[C@@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O
InChIKey: HUOJJMMXOWLGJU-JQCUSGDOSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of EPSP synthase PEP-Pi site by the compound was expressed as apparent value
Measurement: Ki  0.11 nM (pChEMBL 9.958999633789062)
Descriptors: MW 406.17, ALogP -1.4, HBA 7, HBD 7, PSA 228.35, QED 0.24
Compound (SMILES): O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
InChIKey: KVFPRLVRGPLMDH-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 Beta-lactamase mutant G238A at 24 degree Centigrade
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 821.91, ALogP 6.32, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: IYZXGLGVLYBKAI-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human APE1 after 25 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: JQYMGXZJTCOARG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: IICCLYANAQEHCI-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of Beta-galactosidase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 973.67, ALogP 8.7, HBA 5, HBD 2, PSA 75.99, QED 0.1
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: YVHACGQTVJQBQW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against thymidylate synthase of Streptococcus faecium
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 979.91, ALogP -1.04, HBA 16, HBD 13, PSA 444.57, QED 0.03
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: UUVHCWYURYQGNG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against thymidylate synthase of Streptococcus faecium
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 721.68, ALogP 0.26, HBA 12, HBD 9, PSA 311.77, QED 0.06
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CUZJGZKZBQUBIR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against thymidylate synthase of Streptococcus faecium
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 592.57, ALogP 0.91, HBA 10, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: KAYSCGYEDLPRGH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against thymidylate synthase of Streptococcus faecium
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 850.8, ALogP -0.39, HBA 14, HBD 11, PSA 378.17, QED 0.04
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC=O)C(=O)O)cc1
InChIKey: SNCKXYAIQODZOE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against thymidylate synthase of Streptococcus faecium
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.45, ALogP 1.68, HBA 8, HBD 4, PSA 158.74, QED 0.22
Compound (SMILES): CSc1cnccc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: UNKOTAZGQDRZGB-FIPFOOKPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 651.59, ALogP 4.72, HBA 7, HBD 3, PSA 145.77, QED 0.27
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IQPLOQWSCZRUCA-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16775
Assay: Inhibition constants obtained from using the enediol analogs as competitive inhibitors for the inhibition of the hydrolysis of S-D-lactoylglutathione by glyoxalase II
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 521.35, ALogP 0.38, HBA 8, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: AJDQQFLYKZABLT-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16775
Assay: Inhibition constants obtained from using the enediol analogs as competitive inhibitors for the inhibition of the hydrolysis of S-D-lactoylglutathione by glyoxalase II
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476.9, ALogP 0.27, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: GAALWJSKDIUONK-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16775
Assay: Inhibition constant for the inhibition of the hydrolysis of S-D-lactoylglutathione by glyoxalase II
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.45, ALogP -0.39, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): OC1CCCC2c3cccnc3CCC12
InChIKey: IREZDVNAXQWVTB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 203.28, ALogP 2.27, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): OC1CCC2CCc3ncccc3C2C1
InChIKey: IBCCJGHDALNDQW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 203.29, ALogP 2.27, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): N[C@@H](CS(=O)O)C(=O)O
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 153.16, ALogP -1.38, HBA 3, HBD 3, PSA 100.62, QED 0.43
Compound (SMILES): CCCCCCCCN
InChIKey: IOQPZZOEVPZRBK-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 129.25, ALogP 2.31, HBA 1, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): Cc1cc(CNC(=N)/N=C(/N)S)c(C)cc1CNC(=N)CC(=N)S
InChIKey: ZYYUJOQYDCDOIK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against Dihydrofolate reductase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.53, ALogP 1.94, HBA 3, HBD 8, PSA 133.99, QED 0.22
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChIKey: MUPQZWGSBCWCAV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WNBYTJKDDLUPCV-KQYNXXCUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 526.61, ALogP -0.56, HBA 13, HBD 6, PSA 253.11, QED 0.19
Compound (SMILES): N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O
InChIKey: FCIHAQFHXJOLIF-YFKPBYRVSA-N
Target: Ornithine transcarbamylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00480
Assay: Binding affinity against ornithine transcarbamoylase (OTC) produced by Streptococcus faecalis The buffer taken for this study is 50 mM maleate, 0.5 mM EDTA at pH 6.0.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 254.18, ALogP -1.53, HBA 4, HBD 5, PSA 149.95, QED 0.27
Compound (SMILES): O=P(O)(O)OP(=O)(O)O
InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 177.97, ALogP -0.81, HBA 3, HBD 4, PSA 124.29, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Br
InChIKey: LHLHVDBXXZVYJT-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometric analysis in presence of CH2-H4-folate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.08, ALogP -0.94, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1I
InChIKey: WXFYBFRZROJDLL-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometric analysis in presence of CH2-H4-folate
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.08, ALogP -1.1, HBA 7, HBD 4, PSA 151.08, QED 0.34
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(F)cc1-3.O=S(=O)(O)O
InChIKey: UKLASWHQPHIUAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for half-maximal activation of human progesterone receptor expressed in CV-1 cells
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 419.93, ALogP 7.54, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC(C)CNC(=O)P(=O)(O)O.NC1CCCCC1
InChIKey: JAOQWUBVSCNFML-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.31
Compound (SMILES): CC(C)CCNC(=O)P(=O)(O)O.NC1CCCCC1
InChIKey: SPZJLPXBRLFGFY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.33
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: BTOQOGYPRARWDT-VIFPVBQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GSK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 241.29, ALogP 0.84, HBA 5, HBD 4, PSA 81.95, QED 0.55
Compound (SMILES): NC[C@H](O)c1ccc(O)cc1
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 153.18, ALogP 0.38, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): CCNC[C@H](O)c1cccc(O)c1
InChIKey: SQVIAVUSQAWMKL-JTQLQIEISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 181.24, ALogP 1.04, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-NSHDSACASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(O)cc1
InChIKey: ADUKCCWBEDSMEB-NSHDSACASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.29, ALogP 1.13, HBA 4, HBD 3, PSA 61.72, QED 0.68
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-NSHDSACASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)NC[C@H](O)c1ccc2ccccc2c1
InChIKey: HRSANNODOVBCST-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.32, ALogP 2.87, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): C=C(C)C[C@]1(N)C[C@H](OC)[C@@H]2[C@H](CC)CC(C(=O)NCc3ccc(C(=N)N)cc3)N2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: RBEVSYIOFKEOLC-RTPHOBEWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for inhibitory activity against Plasmin
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 441.58, ALogP 1.66, HBA 5, HBD 4, PSA 134.53, QED 0.28
Compound (SMILES): N=C(N)Nc1ccc(Br)cc1
InChIKey: RNEXKKNNOIRYGI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.07, ALogP 1.75, HBA 1, HBD 3, PSA 61.9, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc(F)cc1
InChIKey: STTLMODNENPLQQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 153.16, ALogP 1.13, HBA 1, HBD 3, PSA 61.9, QED 0.42
Compound (SMILES): COc1cc(CCN)ccc1O
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): N[C@@H]1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-MRVPVSSYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4N)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IGOKEFIIZXEJHQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.6, ALogP 2.43, HBA 5, HBD 3, PSA 136.82, QED 0.35
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccn4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GAMHXFCQTLKRKE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 470.6, ALogP 2.38, HBA 5, HBD 2, PSA 123.69, QED 0.5
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1
InChIKey: FSQMPBMPAVBLCK-RQEWZCSHSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against Plasmin (HP)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 748.85, ALogP 6.27, HBA 6, HBD 6, PSA 175.5, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)C(F)(F)F)cc1
InChIKey: XLHSSBIQAHXJLK-ARJXSWPHSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against Plasmin (HP)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 760.86, ALogP 5.57, HBA 6, HBD 6, PSA 175.5, QED 0.09
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccn4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZFAMFKZOUMQBLD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 89.55, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HWXUFOJJKOLHTH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 470.6, ALogP 2.43, HBA 5, HBD 3, PSA 136.82, QED 0.35
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F
InChIKey: MOTVVQLGXZCTOJ-NKCWJFQASA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against Plasmin (HP)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 712.81, ALogP 4.99, HBA 6, HBD 6, PSA 175.5, QED 0.13
Compound (SMILES): O=C(O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: ZCZXOHUILRHRQJ-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Ovis aries
UniProt: P00349
Assay: Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy
Measurement: Ki = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 216.08, ALogP -2.1, HBA 5, HBD 5, PSA 144.52, QED 0.33
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCCC4)n3)cccc2c1
InChIKey: NAYIVRUMIMUOGQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.4, ALogP 3.84, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCOCC4)n3)cccc2c1
InChIKey: IWVKLFVNDFNPIF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.4, ALogP 3.08, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCSCC4)n3)cccc2c1
InChIKey: KYTJYEBPIKSQIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.46, ALogP 3.8, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: NFCOLVLKQFZNOB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.44, ALogP 2.99, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): CC1(C)CC(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: XFJREZUFRMFGKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 457.36, ALogP 5.43, HBA 4, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)cc2)CC1
InChIKey: MXPLPMSWGMUSSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 553.07, ALogP 5.69, HBA 7, HBD 3, PSA 103.82, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)NCC6CCCCC6)cc5)cnc34)cc2)CC1
InChIKey: LVSWEGNPHRUXSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK in human Jurkat cells assessed as ZAP70 phosphorylation by FACS assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.7, ALogP 5.1, HBA 7, HBD 3, PSA 103.82, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)cc2)CC1
InChIKey: YLLYKQYSOWECSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): COc1cccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c1
InChIKey: RMMYIAVIROFVLC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QQPOIMHFFPBDQM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: HBPYDCJRDHWDAE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 459.57, ALogP 2.15, HBA 7, HBD 2, PSA 99.18, QED 0.52