lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: XWSJYIQJLUHUFH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 527.78, ALogP 5.9, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
InChIKey: MUCCBEWLLGMTNZ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant HDAC10 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: XAVCKRGERLVEQY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.66, ALogP 3.64, HBA 5, HBD 4, PSA 116.56, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(SCc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: OLOUTWCMJATIRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 585.8, ALogP 5.98, HBA 5, HBD 1, PSA 83.71, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: WDVLOKNHMBINOL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) by nanoBRET assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: JJDJTTRLNHZDIK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 632.69
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 402.52, ALogP 1.31, HBA 5, HBD 3, PSA 118.52, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: JTSHIZSHGRHMGT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 523.73, ALogP 3.81, HBA 5, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
InChIKey: MUCCBEWLLGMTNZ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 98700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: XAVCKRGERLVEQY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from KOR in guinea pig brain membrane by liquid scintillation counter analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.66, ALogP 3.64, HBA 5, HBD 4, PSA 116.56, QED 0.35
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-(2-D-Ala)-[-Tyrosyl-3,5-]DELTORPHIN II from DOR in rat brain membrane by liquid scintillation counter analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.52, ALogP 1.31, HBA 5, HBD 3, PSA 118.52, QED 0.65
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from KOR in guinea pig brain membrane by liquid scintillation counter analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.52, ALogP 1.31, HBA 5, HBD 3, PSA 118.52, QED 0.65
Compound (SMILES): CCOc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: GTQVSRPKTWDJFA-DRBYBZGTSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.93, ALogP 4.65, HBA 6, HBD 2, PSA 102.96, QED 0.4
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4)oc23)[C@H](O)C1
InChIKey: QFISQSSDBAPXBY-RRGCDOEUSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: PTCBNWHEIGWJLO-ARZCRXSXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.9, ALogP 4.26, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): CCOc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: GTQVSRPKTWDJFA-DRBYBZGTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 489.93, ALogP 4.65, HBA 6, HBD 2, PSA 102.96, QED 0.4
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4)oc23)[C@H](O)C1
InChIKey: QFISQSSDBAPXBY-RRGCDOEUSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: PTCBNWHEIGWJLO-ARZCRXSXSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.9, ALogP 4.26, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4)oc23)[C@H](O)C1
InChIKey: QFISQSSDBAPXBY-RRGCDOEUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: PTCBNWHEIGWJLO-ARZCRXSXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.9, ALogP 4.26, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/CyclinD1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/CyclinD1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIKey: XIVMLVCBASNGOD-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 60 mins in the presence of ATP at Km concentration
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.45, ALogP 4.68, HBA 6, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: WDVLOKNHMBINOL-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 60 mins in the presence of ATP at Km concentration
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIKey: XIVMLVCBASNGOD-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) in the presence of ATP at Km concentration
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.45, ALogP 4.68, HBA 6, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: WDVLOKNHMBINOL-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) in the presence of ATP at Km concentration
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)NCCN)cc4)nn23)cc1OC.Cl
InChIKey: TWZFCPBGLMABPU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.49, ALogP 2.35, HBA 8, HBD 3, PSA 132.87, QED 0.37
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCO[C@@H]2C)s1
InChIKey: SDVZMMYXHXDHTH-ABAIWWIYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2ccc(Br)s2)cc1
InChIKey: OYFXRNQVXAKMGW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 508.52, ALogP 6.78, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3ccnc(Cl)n3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: JNDWYRLQOOXMRI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.32, ALogP 4.03, HBA 10, HBD 0, PSA 104, QED 0.37
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1CN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZVAZCHZCMGUSFW-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 595.71, ALogP 4.12, HBA 6, HBD 1, PSA 63.15, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccc(Oc2ccnc3cc4c(cc23)OCCO4)cc1F
InChIKey: HLLQJLATNXBMJX-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 467.4, ALogP 5.86, HBA 5, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)c3ccccc3Cl)nc21
InChIKey: BSQGRMXQSCEMSQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 127.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.88, ALogP 4.89, HBA 7, HBD 3, PSA 93.68, QED 0.38
Compound (SMILES): CCOc1ccc2c(=O)n(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: JZKYGPVQISDPAZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 534.52, ALogP 3.33, HBA 10, HBD 0, PSA 96.41, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCC4(CCN(c5ccc(C#N)c(Cl)c5)CC4)C3)cc2)CC1
InChIKey: IRTZSBDJHYXZHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.04, ALogP 4.1, HBA 5, HBD 0, PSA 53.82, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIKey: YUPIIDJKIACQNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) by kinase glo detection reagent based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 607.12, ALogP 4.61, HBA 9, HBD 2, PSA 135.94, QED 0.17
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3-c3ccc4occc4c3)cc21
InChIKey: MPMRTEMWWFFVHZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.85, ALogP 6.53, HBA 2, HBD 1, PSA 50.44, QED 0.43
Compound (SMILES): O=C(NCCc1ccccc1)c1nc(-c2ccccc2)no1
InChIKey: YKXUHNOTQYSMCE-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.33, ALogP 2.71, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(Nc1cc(Oc2cccnc2)cc(C(F)(F)F)c1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: XTDROLLIJXEUKF-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.48, ALogP 7, HBA 5, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: XQUCYEQDNBJXRA-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 3424.9
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)N(CC)/C(=C/C(C)=O)S2
InChIKey: LKENGLOGKVMJPB-UYRXBGFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 376.52, ALogP 5.11, HBA 5, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc4ccccc34)nc2c1F
InChIKey: PCXHEBGVSHEZRM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.52, ALogP 4.57, HBA 8, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccoc1
InChIKey: CMBAZRRXCNLAND-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.54, ALogP 2.5, HBA 9, HBD 3, PSA 159.3, QED 0.28
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
InChIKey: JOKJBMFEUFULOX-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 473.56, ALogP 3.99, HBA 9, HBD 2, PSA 105.16, QED 0.4
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4ccsc4)c3)C2)c1)C(=O)O
InChIKey: AQIUQVXXCMUBCR-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.63, ALogP 5.23, HBA 5, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNc1ccc(Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIKey: GUKINEBETXGZNQ-TYIYNAFKSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 817.42, ALogP 6.94, HBA 10, HBD 3, PSA 150.68, QED 0.09
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccccc4)cc23)c1
InChIKey: HTIDNHAPXRJLIE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.42, ALogP 4.57, HBA 3, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccc(F)nc3)c2)cc1Cl
InChIKey: AHAYEIAGACOKAF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 309.73, ALogP 4.47, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C)cc1
InChIKey: FPGNKXCEPARJDI-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TPRV1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.43, ALogP 4.49, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)O
InChIKey: BQVQLDIXMMUOLZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 452.92, ALogP 2.31, HBA 7, HBD 6, PSA 148.5, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: VDSXCXQXESCXAK-BWJWTDLKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 518.53, ALogP 0.64, HBA 6, HBD 3, PSA 133.91, QED 0.42
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2F)N1CC(F)(F)F
InChIKey: SLTNEYDLIVCLGL-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(CC(F)(F)F)cc2)cc1
InChIKey: HKUHWKUVJSIERM-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 584.5, ALogP 6.61, HBA 5, HBD 2, PSA 104.22, QED 0.21
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCCCN3CCCCC3)c2)oc2cc(O)cc(O)c12
InChIKey: IPRRPJNSKHVTMK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 427.45, ALogP 3.54, HBA 8, HBD 4, PSA 123.6, QED 0.44
Compound (SMILES): CCN(CC)CCSC(=S)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: NQUQXDCRHNUEBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 621.78, ALogP 3.48, HBA 12, HBD 0, PSA 87.91, QED 0.31
Compound (SMILES): Cc1ccc(OCCOCCn2ccnc2[N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: YJMHQSKEVFGTBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 513.56, ALogP 4.89, HBA 10, HBD 1, PSA 122.16, QED 0.15
Compound (SMILES): NCC1CCN(C(=O)c2cccc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)c2)CC1
InChIKey: ROYYMVJWISHQAT-SIKLNZKXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 181.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 399.49, ALogP 3.42, HBA 3, HBD 2, PSA 58.36, QED 0.78
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: CWLSBUWYGGSZAI-MUUNZHRXSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2 (unknown origin) expressed in HEK293 coexpressing snap-CXCR2-LGBit and beta-arrestin2-SMBit using furimazine as substrate preincubated for 1 hr followed by substrate addition and measured after 5 mins by bioluminescence based NanoBiT assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 691.74, ALogP 4.58, HBA 10, HBD 6, PSA 188.1, QED 0.05
Compound (SMILES): O=c1nc(NC2CC2)n2ccc(C(F)(F)F)cc2c1-c1ccccc1F
InChIKey: ZZZNGRRVRSQQAI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.31, ALogP 4.09, HBA 4, HBD 1, PSA 46.4, QED 0.71
Compound (SMILES): COCCOc1ccn2c(-c3cncc(NCc4ccc(N5CCCC5)nc4)c3)cnc2c1
InChIKey: ZRGLSSVOAKPURB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.54, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.39
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccccc3S(N)(=O)=O)c3ccccc23)cc(OC)c1OC
InChIKey: ZZSFKGAHDNYOBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.52, ALogP 3.53, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): Cc1ccccc1C(CCc1c[nH]cn1)c1ccccc1C
InChIKey: QZBYGBAZOZHGFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 33036.95 nM (pChEMBL 4.480000019073486)
Descriptors: MW 290.41, ALogP 4.79, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(O)c(C)c1
InChIKey: JUMKCOJPQDVJHI-GQCTYLIASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2c1ccc(F)cc1F
InChIKey: ZPMWLNXCUJGNLD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 475.88, ALogP 5.25, HBA 5, HBD 1, PSA 92.55, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: OPRZNPTUNATDOE-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 534.62, ALogP 5.23, HBA 5, HBD 3, PSA 113.76, QED 0.25
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCOCC4)cc3)c3c(C)nn(-c4ccccc4)c3n2)n[nH]1
InChIKey: ITISUWFJYYWJOY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.55, ALogP 4.63, HBA 7, HBD 1, PSA 81.09, QED 0.41
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-c4sc(NS(=O)(=O)C5CCCCC5)nc4-c4ccc(F)cc4)n3)ccc21
InChIKey: VSDXPGWGIFJUJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 619.79, ALogP 6.74, HBA 9, HBD 2, PSA 105.04, QED 0.18
Compound (SMILES): CNC(=O)c1n[nH]c2cc(-c3ccc(C(=O)NCc4ccc(OCCC5CC5)cc4)nc3)ccc12
InChIKey: OGACWAQNHUNJQT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.09, HBA 5, HBD 3, PSA 109, QED 0.34
Compound (SMILES): COc1ccc(CNCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: PKMGPOLMIIPKJM-QDAPXQGYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 384.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 590.68, ALogP 2.76, HBA 11, HBD 4, PSA 140.35, QED 0.19
Compound (SMILES): CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O
InChIKey: BUJXPRDHAJNAMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to human CYP1A1 assessed as inhibition of conversion of 7-ethoicyresorufin into fluorescent resorufin by measuring inhibition constant preincubated for 5 mins followed by NADH addition measured every minute for 15 mins by EROD assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.38, ALogP 5.19, HBA 4, HBD 0, PSA 66.92, QED 0.4
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cncc(C(F)(F)F)c1
InChIKey: CKMPTIAVPXBYFP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 477.35, ALogP 4.36, HBA 7, HBD 2, PSA 106.1, QED 0.53
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(OC)c2)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: RHJDRQANIQSVFG-IANDGLOUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 606.16, ALogP 6.65, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)[C@@H](C)C1
InChIKey: KZRXTHZVIAAZAP-NSHDSACASA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: AEWBSJTXVXLCAY-ZVAWYAOSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 572.56, ALogP 4.19, HBA 8, HBD 1, PSA 102.24, QED 0.33
Compound (SMILES): NC(=O)c1nc(/C=C/C(=O)O)nc2c1[nH]c(=O)n2-c1ccccc1
InChIKey: PBYSCYKVURORTP-VOTSOKGWSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.28, ALogP 0.31, HBA 6, HBD 3, PSA 143.96, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCCOCCOCCOCCNC(=O)CCC(=O)N(C)[C@H]3CC[C@@H](c4ccc(Cl)c(Cl)c4)c4ccccc43)c(O)c2)C1=O
InChIKey: RKPIXXKIQZBMIX-ZTMPDPETSA-N
Target: Sulfhydryl oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00391
Assay: Binding affinity to QSOX1 in human MDA-MB-231 cells
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 946.95, ALogP 8.69, HBA 12, HBD 3, PSA 161.96, QED 0.03
Compound (SMILES): Cc1ccc2sc3nncn3c2c1
InChIKey: AYAUSTLAUXOBIN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 189.24, ALogP 2.25, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): COc1ccc2c(c1)sc1nncn12
InChIKey: VBZWNZIFSFRMTM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)c1
InChIKey: MNKQPRVYHVDAAN-SNAWJCMRSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.34, ALogP 4.55, HBA 5, HBD 3, PSA 103.83, QED 0.36
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: JQGJIYCAHPIARZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.53, ALogP 2.54, HBA 9, HBD 3, PSA 115.8, QED 0.49
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2cc(Cl)cc(C(F)(F)F)c2)cc1
InChIKey: DURJMCXNTADTRG-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 604.92, ALogP 7.18, HBA 5, HBD 2, PSA 104.22, QED 0.2
Compound (SMILES): Cc1cc(=O)n(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)cc1N
InChIKey: MJDBRABWYQKHSA-SFTDATJTSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 560.8 nM (pChEMBL 6.25)
Descriptors: MW 442.57, ALogP 4.12, HBA 6, HBD 4, PSA 100.76, QED 0.36
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2ccc(-c3ccccc3)cc12
InChIKey: IZILWSTTYRGKKL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 346.34, ALogP 3.53, HBA 5, HBD 2, PSA 111.28, QED 0.68
Compound (SMILES): CCC(=O)n1[se]c2ccccc2c1=O
InChIKey: KVVINJIKWAZYBX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 254.15
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: FVONQZQMUHLATI-PIAHHGHBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 600.73, ALogP 5.09, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): C/C(=C\C(=O)O)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: QMZVMPOCGRMPLK-OUKQBFOZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 305.33, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: GCTUFYNEPNKJJD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 513.56, ALogP 4.89, HBA 10, HBD 1, PSA 122.16, QED 0.15
Compound (SMILES): Cc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NC5CC5)nc4F)CC3)cc2[nH]c1=O
InChIKey: KPMUGYLNUWRMPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of Olaparib-BDY FL from PARP1 (unknown origin) incubated for 4 hrs by FP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.48, ALogP 2.12, HBA 6, HBD 2, PSA 94.22, QED 0.57
Compound (SMILES): O=C(O)CCn1c(-c2ccc(Cl)s2)nc2ccc(-c3ccccc3-c3nn[nH]n3)cc2c1=O
InChIKey: RZFJWIBEIGCUSD-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: Inhibition of Schistosoma japonicum GST by spectrophotometric analysis
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 478.92, ALogP 4.1, HBA 8, HBD 2, PSA 126.65, QED 0.38
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2ccsn2)n2ccnc2)cc1
InChIKey: NZPLEGWRPPYKCF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 57.02 nM (pChEMBL 7.239999771118164)
Descriptors: MW 386.31, ALogP 5.49, HBA 4, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): CC[N+](C)(C)CCCOc1ccc2c(c1)CN(C(=O)c1ccc(O)c(Sc3ccc(C)c(C)c3)c1)C2.O=C([O-])C(F)(F)F
InChIKey: AGHJRPZTBCKBOX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.7, ALogP 6.18, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(-c2nn3cccnc3c2Cc2coc(C)n2)cn1
InChIKey: GPSQXUANXHYCTA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.44, ALogP 3.52, HBA 7, HBD 0, PSA 72.35, QED 0.52
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1cnn(C)c1
InChIKey: NXOYATPUAWOAFT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.57, ALogP 3.44, HBA 7, HBD 1, PSA 93.89, QED 0.56
Compound (SMILES): CN1CCCC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CC1=O
InChIKey: VEYPUPNJEBTVHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.34, ALogP 2.48, HBA 5, HBD 1, PSA 87.91, QED 0.78
Compound (SMILES): CCN1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: ODHQVOWCJNWGJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 459.64, ALogP 1.54, HBA 8, HBD 2, PSA 108.63, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZKZVWIUSIKIENP-ZPFFNIKFSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1897.15
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)s1)NCc1ccccc1
InChIKey: WTAUAHWIKSIBSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.47, ALogP 5.05, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: BSOSPRVHSKJBTI-DJJJIMSYSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 391.43, ALogP 2.32, HBA 3, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCC(c4ccccc4)CC3)cc12
InChIKey: SNSUGMFKPZLPHB-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 305.38, ALogP 3.31, HBA 3, HBD 1, PSA 48.99, QED 0.79