lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Activation of eNOS in BCAEC assessed as increase in nitric oxide level after 10 mins by fluorometric analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: IGRCWJPBLWGNPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-DNVCBOLYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: ILGSIIFHQGOKKV-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 270.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 D180A mutant expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 by [gamma33-P]ATP based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): FCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: GLHFPIWMJOHIPT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 339.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): c1ccc(COc2ccccc2N2CCNCC2)cc1
InChIKey: PPQUPQGZDGZYJI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 8720 nM (pChEMBL 5.059000015258789)
Descriptors: MW 268.36, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): Fc1cccc(C2CCNCC2)c1Oc1ccccc1
InChIKey: WWIFVPBPYYVHTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: WLJMFBUPVRQPDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2cccc(F)c2C2CCNCC2)c1
InChIKey: IMXJQWVQVSZOKO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Clc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: QHHWSRAVBLCPAI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 287.79, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of glycogen glycogen de-branching enzyme by HPLC
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C
InChIKey: OHIFKDNMHSXJFA-XAOJMSMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.67, ALogP 3.89, HBA 5, HBD 3, PSA 76.04, QED 0.59
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from 5-HT2C receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1
InChIKey: YKVPEDPSIBRJCY-AUWJEWJLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.51, ALogP 1.98, HBA 8, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1 by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-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 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1 by HTRF assay
Measurement: Ki = 728.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to human recombinant G9a catalytic domain amino acid 913 to 1193 expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: IGRCWJPBLWGNPX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-DNVCBOLYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Activation of N-terminal His6-tagged recombinant procaspase-7 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of EphA3 by [gamma33-P]ATP based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): FCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: GLHFPIWMJOHIPT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 339.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of recombinant RPS6K1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig brain membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C
InChIKey: OHIFKDNMHSXJFA-XAOJMSMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 479.67, ALogP 3.89, HBA 5, HBD 3, PSA 76.04, QED 0.59
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from 5-HT3 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1
InChIKey: YKVPEDPSIBRJCY-AUWJEWJLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.51, ALogP 1.98, HBA 8, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 by HTRF assay
Measurement: Ki = 812.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to G9a by isothermal titration calorimetry
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-DNVCBOLYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human NCI-H226 cell death after 24 hrs by MTS/PMS assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of EphA4 by [gamma33-P]ATP based assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKBKB (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Mus musculus
UniProt: P23780
Assay: Inhibition of lactase in mouse intestinal input by glucose release assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from 5-HT5A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1
InChIKey: YKVPEDPSIBRJCY-AUWJEWJLSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.51, ALogP 1.98, HBA 8, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K by HTRF assay
Measurement: Ki = 773.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein fibril formation (unknown origin) incubated for 24 hrs to 7 days by thioflavin S based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP by Thioglo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: SNCRCEGCQVMUBS-DNVCBOLYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.53, ALogP 3.41, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: ILGSIIFHQGOKKV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 270.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3 in human MCF-7 cells assessed as cell death after 72 hrs
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit binding of [3H]DAMGO to mu opioid receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Inhibition of EphA5 by [gamma33-P]ATP based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1
InChIKey: YKVPEDPSIBRJCY-AUWJEWJLSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5675 nM (pChEMBL 5.25)
Descriptors: MW 394.51, ALogP 1.98, HBA 8, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of PBK by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of PBK by HTRF assay
Measurement: Ki = 316.1 nM (pChEMBL 6.5)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin) Asp177, Ser77, Gly52, Gly128 residues
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP by Alpha screen assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 11668.1 nM (pChEMBL 4.929999828338623)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: ILGSIIFHQGOKKV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 270.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human Hs888Lu cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit binding of SNC80 to delta opioid receptor
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Inhibition of EphA7 by [gamma33-P]ATP based assay
Measurement: IC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: Inhibition of PRKX by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: Inhibition of PRKX by HTRF assay
Measurement: Ki = 584.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Thioglo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
InChIKey: WRRGABWWSIAMMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.26, ALogP 5.54, HBA 3, HBD 0, PSA 46.34, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: ILGSIIFHQGOKKV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 270.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human MCF-10A cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit binding of U-69,593 to kappa opioid receptor
Measurement: Ki = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Inhibition of EphA8 by [gamma33-P]ATP based assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 in human PMA-differentiated LPS-stimulated THP1 cells assessed as reduction in NLRP3 inflammasome activation preincubated for 1 hr followed by addition of ATP and mesured after 1 hr by ELISA
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK by HTRF assay
Measurement: Ki = 351.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: ILGSIIFHQGOKKV-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 270.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human Hs578Bs cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Inhibition of EphB1 by [gamma33-P]ATP based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44