lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: ICQVSZFWVUBYSI-VIFPVBQESA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human recombinant MBP-KAT1 expressed in HEK293 cells assessed as conversion of L-kynurenine to kynurenic acid after 1 hr
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.36, ALogP 0.79, HBA 7, HBD 2, PSA 101.03, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 181.18 nM (pChEMBL 6.739999771118164)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): Oc1ccc(-c2ccc(C(O)c3ccncc3)cc2)cc1
InChIKey: ABUNZHUAYBOXCN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 277.32, ALogP 3.54, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1
InChIKey: DFRORZVGCQQRJH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 260.34, ALogP 3.92, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Fc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: NDUUGOAGHNLAIZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsome
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 263.31, ALogP 4.48, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1
InChIKey: WBHQYBZRTAEHRR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF preincubated for 10 mins followed by biotin-labeled H4K16 substrate addition measured after 30 mins in presence of acetyl-CoA by alphascreen assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 340.46, ALogP 5.39, HBA 2, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(N)c3)ccc21
InChIKey: KDRRURQANSXWJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human SERT expressed in COS7 cells after 3 mins by beta-counting
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.5, ALogP 5.19, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-MDZDMXLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Allosteric modulation at wild-type human SERT site S2 expressed in african green monkey COS7 cells assessed as inhibition of [3H]citalopram dissociation at 30 uM by scintillation counting analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: ZOMJAFZISWWVMJ-VGOFMYFVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QSLPWAOQMDEDBC-MDWZMJQESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)c1
InChIKey: XOBQVSZXUIREJU-JXMROGBWSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JXEIUXCHCRAUMP-SRJRRBQKSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 2646.14
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Displacement of [3H]-DAGO from calf cortex MOR receptor assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CN1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PLVZHOWVQHWPON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in CHOKI cells
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.59, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CN1CCN(c2cccc(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PVAHGORZNPASFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in CHOKI cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.63, ALogP 4.99, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: VAEXXTRBLCNPTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 expressed in CHOKI cells
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.5, ALogP 3.39, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: VUQFQRNHGGYQGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor after 60 mins
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
InChIKey: UVVWQQKSNZLUQA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to Nur77 Y453A mutant expressed in human BGC823 cells
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.4, ALogP 3.75, HBA 5, HBD 2, PSA 83.83, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AUMIZIKCBYPWJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor after 60 mins
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.61, ALogP 3.73, HBA 5, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: WUTIBZPSZGYSGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor after 60 mins
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.58, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NADZGFHXOOQKNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor after 60 mins
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.64, ALogP 4.12, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: GNQMAWAOPDTCCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor after 60 mins
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.61, ALogP 4.96, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WEXLHWFGOZCTNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor after 60 mins
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 481.66, ALogP 4.51, HBA 5, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
InChIKey: HLCDNLNLQNYZTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 555.85, ALogP 5.66, HBA 4, HBD 3, PSA 96.3, QED 0.11
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JJPXEFKUBDVJJP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.89, ALogP 5.82, HBA 4, HBD 1, PSA 77.17, QED 0.29
Compound (SMILES): CCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIKey: FWJRVGZWNDOOFH-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Cell-membrane dose response assay to identify antagonists of the Sphingosine 1-Phosphate receptor 1 (S1P1). (Class of assay: confirmatory) 
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 342.38, ALogP 2.64, HBA 3, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-SZMVWBNQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-XPKDYRNWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): COc1ccc(C(=O)ONC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: MWMGBOYXKWUFNQ-QHCPKHFHSA-N
Target: Cathepsin J (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63088
Assay: Binding affinity to cathepsin J in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 505.53, ALogP 2.54, HBA 7, HBD 3, PSA 132.06, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: JGWHILNNHLDARR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 290.33, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: FNFJNUTXQRGXER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.43, ALogP 4.8, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIKey: DNRUIQGATOOIFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn S349C mutant in expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QQERLQWDENETQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by EIA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 390.55, ALogP 6.24, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ZDNOFEXGJCMHBV-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80067
Assay: Binding affinity to cathepsin C in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 468.55, ALogP 3.49, HBA 6, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C
InChIKey: JEVSEWLAYFRUAI-NSOVKSMOSA-N
Target: Cathepsin J (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63088
Assay: Binding affinity to cathepsin J in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 573.65, ALogP 2.33, HBA 7, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c1c(C)cccc1C
InChIKey: CBTUHYUJRKOQPI-DTXPUJKBSA-N
Target: Cathepsin J (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63088
Assay: Binding affinity to cathepsin J in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 672.78, ALogP 1.96, HBA 8, HBD 7, PSA 212.8, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: YIBHNWMURVCPKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn S349C mutant in expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.42, ALogP 5.16, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)C)cc3)c2c1
InChIKey: BYQMDIJRGOGGRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn S349C mutant in expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.41, ALogP 4.62, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4ccccc4c3)c2c1
InChIKey: FHVUDXWQGAWJQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn S349C mutant in expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc4ccccc34)c2c1
InChIKey: KQICINWXQDDNKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn S349C mutant in expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCc3cccc4ccccc34)c2c1
InChIKey: OPNZCZSYINPPOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.41, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIKey: QEZUBDRQWSEEDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn S349C mutant in expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.38, ALogP 3.41, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: MMMUOKVULHGIGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.45, ALogP 5.02, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PKCJWAYWEDTWNN-ROUUACIJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 548, ALogP 2.5, HBA 7, HBD 2, PSA 130.47, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: IIBIFVJQAPYTPR-OALUTQOASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 497.96, ALogP 3.56, HBA 6, HBD 2, PSA 96.33, QED 0.54
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PDKKUZJALFQAFX-IRXDYDNUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 513.91, ALogP 2.92, HBA 7, HBD 2, PSA 122.63, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase GLP (951 to 1235 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: VFSUUTYAEQOIMW-YHBQERECSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.07, ALogP 6.79, HBA 4, HBD 1, PSA 45.23, QED 0.32
Compound (SMILES): c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
InChIKey: FYBHCRQFSFYWPY-UHFFFAOYSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Positive allosteric modulation of SCTR (unknown origin) expressed in CHO cells assessed as potentiation of SCT-induced cAMP production by measuring secretin EC50 at 100 uM incubated for 20 mins in presence of 1 uM SCT by Lance cAMP assay (Rvb = 7.77 +/- 0.116 No_unit)
Measurement: EC50 = 85.51 nM (pChEMBL 7.070000171661377)
Descriptors: MW 520.64, ALogP 6.86, HBA 8, HBD 1, PSA 77.33, QED 0.26
Compound (SMILES): O=C(O)/C=C/c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIKey: IBSQBBOGPJGCFE-PJQLUOCWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human ERbeta E305A mutant expressed in HEK293T cells co-expressing ERE assessed as inhibition of ES8-induced transactivation by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.64, ALogP 6.47, HBA 6, HBD 2, PSA 87.07, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at LPA4 receptor (unknown origin) expressed in CHO cells assessed as increase in intracellular calcium level measured every 3.42 secs for 70 secs by Fura-2-AM dye based fluorescence assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(SC(F)(F)F)cc2[n+]1[O-]
InChIKey: IRJROIRFULTGIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.28, ALogP 2.15, HBA 6, HBD 1, PSA 113.17, QED 0.3
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZHKSBEBKWSIVCL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHOKI cells
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccccc1
InChIKey: FUNLPOKPIPLUBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 expressed in CHOKI cells
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 373.52, ALogP 3.04, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: RGLCSVSNNAHOSL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.38, ALogP 3.83, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): O=C1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIKey: WNVWLPPJRMIRBG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP A133D mutant using varying ATP levels in presence of saturating levels of microtubule by Lineweaver-Burke plot
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 291.27, ALogP 4.26, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
Assay: Binding affinity to EPHB6
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): COc1ccccc1-c1coc2cc(O)ccc2c1=O
InChIKey: AHLHZSCENKUUSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1OC
InChIKey: ZMMIEHPFMMRMMN-XVNBXDOJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12
InChIKey: QSPKURPSCTYUBO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.CS(=O)(=O)O
InChIKey: ZNILTQJFNAYPDD-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human recombinant CYP2E1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: PCCZMNIBWCKFBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.28, ALogP 3.2, HBA 5, HBD 0, PSA 57.9, QED 0.73
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=c1ccsn1Cc1ccccc1
InChIKey: UJFZDOCYWCYDMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 191.25, ALogP 1.96, HBA 3, HBD 0, PSA 22, QED 0.71
Compound (SMILES): NC(=O)c1c(N)sc2c1CCCC2
InChIKey: FFAKFORHXDNYEN-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.27, ALogP 1.31, HBA 3, HBD 2, PSA 69.11, QED 0.71
Compound (SMILES): CCOC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIKey: FXPVOLWQNNGFHA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccccc2Cl)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OZJDKUMSRQSURZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T expressed in HEK293 cells
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.95, ALogP 5.9, HBA 3, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: FWEMQPXASKKIMV-UILVTTEASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human NK1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1272.52
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: JZSPHTPWUXNQGB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: WIVNPGXPJBBZQH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.32, ALogP 3.17, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cccnc1
InChIKey: GFGMISOSPOPSHN-NOCYUORASA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.09, HBA 4, HBD 0, PSA 51.55, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1
InChIKey: LGIBDQRYOFBMTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of GMCSF-induced STAT5 phosphorylation by flow cytometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.37, ALogP 4.02, HBA 3, HBD 3, PSA 78.01, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells measured after 30 mins by cAMP substrate based assay
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1
InChIKey: KATNUHQNJGNLPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NPBCMXATLRCCLF-IRRLEISYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.66, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(-c2ccccc2)c1
InChIKey: QQAJYNGNBJIZPR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 249.27, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIKey: SEGYOKHGGFKMCX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 520.49, ALogP 4.2, HBA 9, HBD 1, PSA 129.83, QED 0.39
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
InChIKey: PYVHLZLQVWXBDZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.29, ALogP 0.4, HBA 4, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: HGXSLPIXNPASGZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 271.64, ALogP 1.69, HBA 6, HBD 3, PSA 109.56, QED 0.33
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(O)cc1
InChIKey: BLLFPKZTBLMEFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 189.17, ALogP 0.82, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)cc1
InChIKey: HZKMQOSQJCPWQD-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.36, ALogP 2.09, HBA 5, HBD 1, PSA 70.48, QED 0.65
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCCC2)CCCC3
InChIKey: NNKREBHGPQQYOG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 3.06, HBA 4, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1
InChIKey: PPLVDBKGJPKXLH-HSZRJFAPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of beta2 adrenergic receptor
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 421.54, ALogP 4.21, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1C#N
InChIKey: BKMZXLKUUMOTKA-XMMPIXPASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 446.55, ALogP 4.08, HBA 5, HBD 3, PSA 102.58, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: QBLVXTMPLLWZDE-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 10962 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.43, ALogP 1.92, HBA 4, HBD 3, PSA 103.86, QED 0.76
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: OLSQAIQMPKVMBE-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.33, ALogP 2.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3c[nH]cn3)CC1)c1cccn12
InChIKey: BRNJLENJYHXKEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.67, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@@H](C)C3)c12
InChIKey: MVPARBNSRQJBEM-HNNXBMFYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.5, ALogP 3.07, HBA 6, HBD 2, PSA 106.69, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Binding affinity to ERK8
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): COc1ccccc1-c1coc2cc(O)ccc2c1=O
InChIKey: AHLHZSCENKUUSF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1OC
InChIKey: ZMMIEHPFMMRMMN-XVNBXDOJSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12
InChIKey: QSPKURPSCTYUBO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.CS(=O)(=O)O
InChIKey: ZNILTQJFNAYPDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: PCCZMNIBWCKFBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.28, ALogP 3.2, HBA 5, HBD 0, PSA 57.9, QED 0.73
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=c1ccsn1Cc1ccccc1
InChIKey: UJFZDOCYWCYDMB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 191.25, ALogP 1.96, HBA 3, HBD 0, PSA 22, QED 0.71
Compound (SMILES): NC(=O)c1c(N)sc2c1CCCC2
InChIKey: FFAKFORHXDNYEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 196.27, ALogP 1.31, HBA 3, HBD 2, PSA 69.11, QED 0.71
Compound (SMILES): CCOC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIKey: FXPVOLWQNNGFHA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: FWEMQPXASKKIMV-UILVTTEASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 1272.52
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: JZSPHTPWUXNQGB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: WIVNPGXPJBBZQH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.32, ALogP 3.17, HBA 4, HBD 1, PSA 52.32, QED 0.85