lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](N)CC(=O)NCC(=O)O
InChIKey: VDAAZNDUFIYGCV-BYPYZUCNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat NR1/NR2A receptor expressed in Xenopus oocytes assessed as inhibition of glycine-induced electrophysiological response
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CC2(CC(=O)NC3C4CC5CC(C4)CC3C5)CCCC2)cc1
InChIKey: PARCUPGEKAQGLR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 424.59, ALogP 4.92, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): COCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: JIPIXXHHVRRHOK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 492.58, ALogP 3.63, HBA 9, HBD 1, PSA 113.05, QED 0.43
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1OC1CCOC1
InChIKey: CLVUZWSRQXKIEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.48, ALogP 4.5, HBA 8, HBD 0, PSA 70.76, QED 0.54
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1
InChIKey: ZOZWRIQKVTZFOI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.96, ALogP 4.02, HBA 4, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1
InChIKey: NQLNHVRIHNMNHN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.09, ALogP 4.55, HBA 5, HBD 0, PSA 57.69, QED 0.26
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-c1ccc(C2CC2)cc1
InChIKey: QRKGJXHTOACYON-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.97, ALogP 5.51, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): N=C(N)NCCNc1nc(=O)n(Cc2ccc(Cl)cc2)c(=O)n1Cc1ccccc1
InChIKey: CTIXZRILXFCJHF-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 427.9, ALogP 1.05, HBA 7, HBD 4, PSA 130.82, QED 0.24
Compound (SMILES): CC(C)C(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: BNFIULLBFOWELZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 414.34, ALogP 5.4, HBA 5, HBD 0, PSA 57.74, QED 0.54
Compound (SMILES): Clc1cccc2c(-c3cccc(OCc4ccccc4)c3)c(Cc3ccccc3)nnc12
InChIKey: WLJAORRKUJBIBV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 436.94, ALogP 7.12, HBA 3, HBD 0, PSA 35.01, QED 0.28
Compound (SMILES): Cc1nnc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C
InChIKey: VKSMLNHYTWNWSP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.31, ALogP 5.07, HBA 5, HBD 0, PSA 57.74, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIKey: NZQXAMQFVOUGNZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 539.38, ALogP 8.79, HBA 3, HBD 0, PSA 35.01, QED 0.22
Compound (SMILES): O=C(CCCC(=O)NC1C2CC3CC(C2)CC1C3)NC1CC1
InChIKey: ZNGMSCZQJRTVLR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.43, ALogP 2.38, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CC(CCO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: CIEKVPSDCFZVBR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.55, ALogP 3.74, HBA 8, HBD 2, PSA 114.82, QED 0.5
Compound (SMILES): CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIKey: OMFNSKIUKYOYRG-MOSHPQCFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 4.93, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(N(C)C)c1
InChIKey: YJUFQRISAJWTSK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.48, ALogP 3.85, HBA 4, HBD 0, PSA 32.78, QED 0.46
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1C(C)(C)C
InChIKey: WHMCTDDNPUWOTF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.52, ALogP 5.08, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1F
InChIKey: NJOTVIATTXSNHA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 295.4, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1nnc(C(C(C)C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C
InChIKey: YFYSNKVPRDMXJF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.37, ALogP 5.71, HBA 5, HBD 0, PSA 57.74, QED 0.51
Compound (SMILES): CC(C)c1noc(CC(C)(C)CC(=O)NC2C3CC4CC(C3)CC2C4)n1
InChIKey: GPYRSWYSAFNOKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.51, ALogP 4.09, HBA 4, HBD 1, PSA 68.02, QED 0.83
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: AOPXWZBVYOUGAH-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 2.47, HBA 3, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: VLDUQTLOJSSOIR-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.51, ALogP 1.87, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): CN1CCC(Oc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3nccs3)c2)C1
InChIKey: GSAPGLJLCRLUBE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 473.58, ALogP 3.67, HBA 8, HBD 1, PSA 97.83, QED 0.56
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1S(C)(=O)=O
InChIKey: WPWOBDMYGVKGEJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 355.5, ALogP 3.18, HBA 5, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): N=C(N)NCCNc1nc(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccc(OC(F)F)cc1
InChIKey: WMMJRTQQCSFDOB-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 528.35, ALogP 2.3, HBA 8, HBD 4, PSA 140.05, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: YDTKXRCFWVLUOJ-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 567.68, ALogP 4.73, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\OCc2ccccc2)c1
InChIKey: RHTBDWUASNTDIZ-MLQUEILVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 714.85, ALogP 6.67, HBA 7, HBD 3, PSA 112.49, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(C)O)c1
InChIKey: ZCBJNEMWWSYHRK-SLXSLGHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 611.73, ALogP 4.78, HBA 6, HBD 4, PSA 111.13, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(CC(C)O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: ZJYJGAFCAQRJNY-OABUWRMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 625.76, ALogP 4.65, HBA 6, HBD 4, PSA 111.13, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(CC(COC)OC)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: KYMQDOPUMYXEES-ZYVKZGOESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 669.81, ALogP 4.93, HBA 7, HBD 3, PSA 109.36, QED 0.16
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)NC(C)c3ccc(F)cc3)cc(C(C)O)c2)c1
InChIKey: IXJVBGCZQGVESS-BOFRLJFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 649.71, ALogP 5.15, HBA 6, HBD 5, PSA 119.92, QED 0.13
Compound (SMILES): FC(F)(F)c1ccc(Cl)cc1COc1cccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)c1
InChIKey: AILNGBDJCOOHHQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 572.94, ALogP 9.16, HBA 3, HBD 0, PSA 35.01, QED 0.19
Compound (SMILES): Fc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: IKYMOODGQWULPF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 556.48, ALogP 8.64, HBA 3, HBD 0, PSA 35.01, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: IVCLPPATURSDDN-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.84, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1
InChIKey: SDIUDOVZZBNZQQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.46, ALogP 5.4, HBA 4, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: AHHZRVFNARGXOU-BJNFDGMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 670.78, ALogP 4.32, HBA 8, HBD 3, PSA 129.56, QED 0.1
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: MVNBIYWBFZDBIH-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 589.66, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.26
Compound (SMILES): Cl.O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: WEIAMZKHBCLFOG-QPAIBFMUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin)
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): Cc1ccc2cccnc2c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: VSMFVZRIPUSZII-GHSBBIOCSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.47, ALogP 4.11, HBA 4, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN(C)C)c(Cl)c1
InChIKey: WOYFBAZSRVABGK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.3, ALogP 5.09, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCCCCSc1cc(C)c(C(=O)CCN2CCNC(=O)C2)c(C)c1
InChIKey: REZVGJMWNPWJJX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.57, ALogP 3.98, HBA 4, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCCCCCSc1cc(C)c(C(=O)CCN2CCN(C(C)=O)CC2)c(C)c1
InChIKey: UPGFCUFIYJPICS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.62, ALogP 4.71, HBA 4, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): CCCCCCSc1cc(C)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(C)c1
InChIKey: JCPLAMNBZJOBSS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.7, ALogP 4.52, HBA 5, HBD 0, PSA 57.69, QED 0.26
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN(C)C)c(Cl)c1
InChIKey: BUOFMFBFLRBMKL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 359.92, ALogP 3.83, HBA 4, HBD 0, PSA 54.45, QED 0.47
Compound (SMILES): CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: CQOAKBVRRVHWKV-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 327.47, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CO/N=C(\C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1
InChIKey: PQYLHOJNCXAHKK-VLCLIKAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 618.7, ALogP 3.23, HBA 8, HBD 3, PSA 129.56, QED 0.19
Compound (SMILES): CO/N=C(\C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: QSISXEMQSXRVSL-JXIRYUIFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 680.77, ALogP 4.93, HBA 8, HBD 3, PSA 129.56, QED 0.12
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: MZMAATFSWMNCNR-TUDOCBHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 706.81, ALogP 5.49, HBA 8, HBD 3, PSA 129.56, QED 0.06
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Oc2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: QLIXSLLHXFBBJS-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 659.77, ALogP 6.52, HBA 6, HBD 3, PSA 100.13, QED 0.12
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Oc2ccccc2OC)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: QOGMKCHLFNJYRM-OIDHKYIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 689.8, ALogP 6.53, HBA 7, HBD 3, PSA 109.36, QED 0.11
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: CHYAESKJZJKSFY-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.39, ALogP 3.39, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CCCCCCOc1ccc(C(=O)C(C)CN(C)C)cc1
InChIKey: IUMADXSRYHIDAE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.43, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCCCOc1ccc(C(=O)C(CN(C)C)C(C)C)cc1
InChIKey: QXUOIARNVDAWBZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.49, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(C(=O)C(CN(C)C)c2ccccc2)cc1
InChIKey: WTRSQUHXNKRAOH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.51, ALogP 5.17, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCOCC2)c(Cl)c1
InChIKey: WRKUFOTZTJPIFE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.96, ALogP 3.6, HBA 5, HBD 0, PSA 63.68, QED 0.44
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1
InChIKey: SXOCBLMNPZPKQA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.01, ALogP 3.43, HBA 5, HBD 0, PSA 74.76, QED 0.41
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
InChIKey: QZOQZFJSAYISAP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 303.41, ALogP 3.28, HBA 5, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(F)c3)ncnc21
InChIKey: QPLGLUVUMGUTTI-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 345.33, ALogP 0.83, HBA 8, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): Cn1c(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc2ccccc21
InChIKey: MJGWHEJLSWUCNL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 521.59, ALogP 8.62, HBA 3, HBD 1, PSA 29.85, QED 0.24
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl
InChIKey: WMINMGHXAJEWPS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.4, ALogP 4.25, HBA 5, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): Cc1cc(O)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: BGONVLBSQAQMAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.33, ALogP 3.09, HBA 4, HBD 2, PSA 90.26, QED 0.43
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: FBLRBRVZJZQKIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 384.34, ALogP 3.09, HBA 4, HBD 2, PSA 107.33, QED 0.41
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4C5CCC4CNC5)C3=O)ccc2o1
InChIKey: WTSXLZFIWBOBOX-CBNMVNINSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.57, ALogP 1.92, HBA 6, HBD 3, PSA 126, QED 0.35
Compound (SMILES): O=C(c1cc2[nH]c(=O)c3ccccc3n2n1)N1CCN2CCC[C@H]2C1
InChIKey: OXOBJCCLEXOFAS-LBPRGKRZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.38, ALogP 1.1, HBA 5, HBD 1, PSA 73.71, QED 0.72
Compound (SMILES): CN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: RXJIAQGHWRMBEZ-KGLIPLIRSA-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: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): Cc1ccc(CN(C)CCCn2c(=O)oc3ccccc32)cc1
InChIKey: UUHNVWGVSAUPBT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 310.4, ALogP 3.43, HBA 4, HBD 0, PSA 38.38, QED 0.7
Compound (SMILES): Cc1ccc(CN(C)CCCn2c(=O)oc3ccccc32)c(C)c1
InChIKey: OZGFIYXCQMJEGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 324.42, ALogP 3.73, HBA 4, HBD 0, PSA 38.38, QED 0.69
Compound (SMILES): CN(CCCCn1c(=O)oc2ccccc21)Cc1cccc(Cl)c1
InChIKey: HQVJIKGTINCUNT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.84, ALogP 4.16, HBA 4, HBD 0, PSA 38.38, QED 0.6
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc(O)c(O)c1
InChIKey: UYVJAIZMSPRFQW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of catecholase activity of tyrosinase in mouse B16 cells assessed as dopachrome formation
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 312.32, ALogP 2.26, HBA 4, HBD 5, PSA 105.58, QED 0.48
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc(O)cc1O
InChIKey: LHYBYZZZDQQWQH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of catecholase activity of tyrosinase in mouse B16 cells assessed as dopachrome formation
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 312.32, ALogP 2.26, HBA 4, HBD 5, PSA 105.58, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: DDXUZSUWYQGZES-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.45, ALogP 5.4, HBA 6, HBD 2, PSA 80.68, QED 0.39
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)OCCS(C)(=O)=O)ccc12)C(=O)O
InChIKey: NZFXVEQIRZMPRQ-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 528.63, ALogP 3.04, HBA 8, HBD 3, PSA 155.94, QED 0.38
Compound (SMILES): C#CCCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: BHJRCMPVJFWSEN-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 474.56, ALogP 4.01, HBA 6, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): Cc1cc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)on1
InChIKey: HQRFQEVXZILSAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 441.46, ALogP 2.07, HBA 8, HBD 2, PSA 113.49, QED 0.62
Compound (SMILES): Cc1noc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIKey: CHVSZADBLIGXGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.45, ALogP 1.46, HBA 9, HBD 2, PSA 126.38, QED 0.61
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1
InChIKey: KTEDBFKQSUUOQJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.33, ALogP 3.14, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc2[nH]c(=O)c3ccccc3n2n1
InChIKey: QDYMKXZHPGKQHR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 341.37, ALogP 0.24, HBA 6, HBD 2, PSA 91.73, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)NC(=O)c1c(O)cccc1O
InChIKey: ZFGAWPWKHQXCEA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 286.29, ALogP 1.74, HBA 4, HBD 4, PSA 98.66, QED 0.69
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1CCCCC1
InChIKey: OGZQGJYFDRLDEJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 278.31, ALogP 1.87, HBA 4, HBD 4, PSA 98.66, QED 0.66
Compound (SMILES): Cc1ccc(OC(=O)Nc2ccc3c(c2)sc2cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc23)cc1
InChIKey: BGPDKPPPOAJAIA-QHCPKHFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.61, ALogP 5.36, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): C#CCNc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIKey: HBITXFFJRLBCBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.24, ALogP 1.68, HBA 6, HBD 3, PSA 110, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: PHJZFBFLKLOXTJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.48, ALogP 4.77, HBA 6, HBD 2, PSA 80.68, QED 0.47
Compound (SMILES): CC(=O)n1ccc2cc(N3CCN(CCN4Cc5ccccc5C4)C3=O)ccc21
InChIKey: JPTWRZCVSGGHPS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.47, ALogP 3.56, HBA 4, HBD 0, PSA 48.79, QED 0.69
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1
InChIKey: WFTWXCASVFKOAM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.42, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: RMSZYZLTJZMDKE-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.31, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): N#Cc1ccccc1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21
InChIKey: IXGAGTXYOOTCHU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.38, ALogP 3.77, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)NCCc3cccs3)ccc12)C(=O)O
InChIKey: FFGHBWJVBSUBKN-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.61, ALogP 4.4, HBA 6, HBD 4, PSA 137.74, QED 0.26
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: DAVFKHKXIXGDTA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.55, ALogP 5.22, HBA 6, HBD 2, PSA 74.69, QED 0.41
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(C(F)(F)F)c1
InChIKey: PHZPOMMTJKRHHB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 389.42, ALogP 3.96, HBA 2, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cc(Cl)ccc1Cl
InChIKey: VANBZHNBQWYEMT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.31, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2c2ccccc2)cc1
InChIKey: AQSYWWXIPBNUSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 395.51, ALogP 4.54, HBA 4, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCCC2)cc1
InChIKey: TUIWXAYTUYFXHZ-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.55, ALogP 4.73, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: NLANQYVAMLVASG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.48, ALogP 4.33, HBA 6, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1)N1CCN(CCN2Cc3ccccc3C2)C1=O
InChIKey: GFLAXMWGVQJOMI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.45, ALogP 4.52, HBA 2, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CC1CCCN(CCN2CCN(c3cccc(Cl)c3)C2=O)C1
InChIKey: RZOFUKBGZQUWCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 321.85, ALogP 3.31, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2c2ccc(F)cc2)cc1
InChIKey: CAZFILKGZKZPEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 12950 nM (pChEMBL 4.889999866485596)
Descriptors: MW 413.5, ALogP 4.68, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2O)CCC4=O
InChIKey: SWJBYJJNDIXFSA-KUHUBIRLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 322.32, ALogP 2.21, HBA 5, HBD 1, PSA 84.58, QED 0.8
Compound (SMILES): N#Cc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCC2)cc1Cl
InChIKey: WKDYIGGJVLAVSG-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.97, ALogP 5, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): O=C(NC(=O)c1ccccc1[N+](=O)[O-])NC1c2ccccc2-c2ccccc21
InChIKey: CDHBDKUYNQBODX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 373.37, ALogP 3.8, HBA 4, HBD 2, PSA 101.34, QED 0.54
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(C#N)c3)C2=O)CC1
InChIKey: LVPCPZRNWKXHTK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.46, ALogP 1.83, HBA 4, HBD 0, PSA 53.82, QED 0.82
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(Cl)c3F)C2=O)CC1
InChIKey: UQEVQFAMCLYPTJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.88, ALogP 2.75, HBA 3, HBD 0, PSA 30.03, QED 0.8
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(C(N)=O)CC2)cc1Cl
InChIKey: FIDSKTCNUCEALG-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 563.02, ALogP 4.1, HBA 5, HBD 1, PSA 86.95, QED 0.55
Compound (SMILES): Cc1cc2ccc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc2o1
InChIKey: MUIMFYHSHPEJNI-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 436.52, ALogP 2.58, HBA 5, HBD 2, PSA 113.97, QED 0.43
Compound (SMILES): COc1cccc(N2CCN(CCN3CCN(C(C)C)CC3)C2=O)c1
InChIKey: RBSYHARPLIHIDB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.48, ALogP 1.96, HBA 4, HBD 0, PSA 39.26, QED 0.79
Compound (SMILES): CN1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1
InChIKey: FJWCYEPZDVUXMR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.84, ALogP 1.83, HBA 3, HBD 0, PSA 30.03, QED 0.85
Compound (SMILES): O=C(N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21)c1ccccc1F
InChIKey: TXFFKXTVYMUXME-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.8, ALogP 4.77, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): Cc1nc2ccc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc2o1
InChIKey: DOAHMGWDKAYCKL-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 18759 nM (pChEMBL 4.730000019073486)
Descriptors: MW 437.5, ALogP 1.98, HBA 6, HBD 2, PSA 126.86, QED 0.43
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UADJBABTBBSBNY-ZXRKZBAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDE from delta opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 596.69, ALogP 1.14, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIKey: IOYSHVNHUBQIBG-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.43, ALogP 5.5, HBA 3, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(O)cc1Cl
InChIKey: HCVJPQNTGDAVPA-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.86, ALogP 4.1, HBA 4, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): O=c1[nH]c2cc(C3CCCCC3)nn2c2ccccc12
InChIKey: BVXATMAVXIEYKD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 267.33, ALogP 3.22, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)nn2c2ccccc12
InChIKey: PBGUSECSIDSSHI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 261.28, ALogP 2.84, HBA 3, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1
InChIKey: YZYXTSIMDPDOTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.31, ALogP 3.15, HBA 3, HBD 1, PSA 50.16, QED 0.58