lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)c1O
InChIKey: LIMKHKMPDUBCDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)c1cc(N)cc(Nc2ccc3[nH]cc(C#N)c3c2)c1
InChIKey: LZKGYPVMSUBBLM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 45.34 nM (pChEMBL 7.340000152587891)
Descriptors: MW 397.44, ALogP 4.63, HBA 5, HBD 4, PSA 115.96, QED 0.37
Compound (SMILES): Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: MYCFQBCOJLOXJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 588.69, ALogP 6.23, HBA 6, HBD 3, PSA 120.08, QED 0.19
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: KGCBOBMHMOIUOJ-AVCSHALZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by sodium flux assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 441.54, ALogP 4.99, HBA 3, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: DARLWIYRIVKHQJ-QFIPXVFZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.6, ALogP 6.1, HBA 5, HBD 1, PSA 70.87, QED 0.34
Compound (SMILES): N#Cc1cccc(C2SCCC(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MJBSKDCRJUYNTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.46, ALogP 2.37, HBA 5, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): CCc1nnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)o1
InChIKey: MTDMASZXVJEPMB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Displacement of FITC-labeled tracer from Lumi4 Tb-labeled BLT2 (unknown origin) expressed in CHO-K1 cells incubated for 1 hrs by Tag-lite displacement based HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.39, ALogP 3, HBA 7, HBD 1, PSA 96.62, QED 0.6
Compound (SMILES): COc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1O
InChIKey: ASHPAZHCNASWNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 239.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC4)n3)cs2)c1
InChIKey: VUOGCEZTGZAUGI-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 474.57, ALogP 1.78, HBA 9, HBD 2, PSA 126.29, QED 0.53
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-QAPCUYQASA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): CCOc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: QWBLDHGXJWBXGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 602.65, ALogP 5.61, HBA 7, HBD 4, PSA 149.54, QED 0.17
Compound (SMILES): O=C(O)c1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)s2)c1
InChIKey: WENFWRMHBPFEQN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.67, ALogP 3.66, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2ccc(F)cc2OC1
InChIKey: OQIUBBLCWUHZFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.34, ALogP 2.96, HBA 3, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cncn4CCCCCCCCc4ccccc4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: LFPFALJJIGIMRZ-NHAIDHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1979.24
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1sccc1Cl
InChIKey: PSZBJVMZAIRJPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4c(Br)cccc43)C(=O)N2C2CC2)cc1
InChIKey: BQUHRGWTWYLZTD-RJVDGOOFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 519.4, ALogP 3.19, HBA 6, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): O=C(NCc1nn[nH]n1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: GSBRXLAWOMLTTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.34, ALogP -0.01, HBA 8, HBD 3, PSA 135.02, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: CJJVYTYTGQWCFB-BSVKWZAMSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 4253.99
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)Nc1nc(Cc2ccccc2)cs1
InChIKey: XSBROJMXYQTWKU-MKMNVTDBSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins at non-limited nuclease concentration of 250 nM by gel based assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 456.32, ALogP 4.45, HBA 6, HBD 3, PSA 106.24, QED 0.3
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: VWHCOMLIJVEQGT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by fluorescence based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 639.17, ALogP 5.83, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccccc2=O)cc1
InChIKey: AWUMFQREGHLKJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.31, ALogP 2.12, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): CCc1ccnc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JAXPNOVXSARHEL-NWDGAFQWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 386.41, ALogP 3.13, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): COc1cc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)ccc1O
InChIKey: DYDAFSDEJGAASZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 459.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](C)c2ccccc2)n1
InChIKey: CAWNPHNPLIIGTM-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to serotonin 6 receptor (unknown origin) assessed as inhibition constant by radioligand displacement assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): C#CCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: BQRUEJOUZILBFB-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of human NOX5 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 441.52, ALogP 3.63, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: NLQFBCZRJUPTQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]-mesulergine from 5-HT2C in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: ODESFWUAWDIXAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 459.53, ALogP 4.78, HBA 6, HBD 4, PSA 120, QED 0.31
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccccc1
InChIKey: WSZXJUNYWNMAOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 203.21, ALogP 0.38, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): C[C@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-ZHRRBRCNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): N#Cc1ccc(COc2cccccc2=O)cc1
InChIKey: WQJUWUHKKDMSPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.5, HBA 3, HBD 0, PSA 50.09, QED 0.82
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: XWZZOBNUSPMJFQ-QFIPXVFZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.59, ALogP 5.38, HBA 5, HBD 1, PSA 70.87, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: IVFVJHDUXOLBIQ-YVKRFGKHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 698.98, ALogP 2.86, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14
InChIKey: XYTSKCFJQDZPOL-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin) expressed in human U2OS cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 448.3, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCC2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)(c2ccccc2)O3)c1F
InChIKey: ZJGJYLNCIZSYRY-TXVKRTESSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to TEAD4 (217 to 434 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 838.33, ALogP 5.4, HBA 10, HBD 3, PSA 169.6, QED 0.11
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: MUDZADUDWSYEMH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 2.79, HBA 4, HBD 4, PSA 98.91, QED 0.35
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.45, ALogP 3.21, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-MUUNZHRXSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): C#CC1(N(COP(=O)([O-])[O-])C(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1.[Na+].[Na+]
InChIKey: AZODBEIBQSHYDI-UHFFFAOYSA-L
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.42, ALogP 1.39, HBA 8, HBD 3, PSA 171.19, QED 0.15
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)NCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: YKMPUYQTESMTQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 811.67, ALogP 3.89, HBA 12, HBD 4, PSA 215.34, QED 0.1
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)C(F)(F)F)c2)c1)Nc1cccc2ccccc12
InChIKey: ZVOMVOGAQSRTDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.4, ALogP 5.17, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)NC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OXFNZYNXMCMIGQ-FMPQGJHCSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293T cell membrane assessed as increase in intracellular calcium incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1414.66
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]-prazosin from adrenergic alpha-1 receptor in rat cerebral cortex incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1235.2 nM (pChEMBL 5.909999847412109)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): CCc1nnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)o1
InChIKey: MTDMASZXVJEPMB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Displacement of FITC-labeled tracer from Lumi4 Tb-labeled BLT2 (unknown origin) expressed in CHO-K1 cells incubated for 1 hrs by Tag-lite displacement based HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.39, ALogP 3, HBA 7, HBD 1, PSA 96.62, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)NC1=O
InChIKey: XXWFKQUFOYYKFP-RRCVVGCZSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 3497.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: FHPKNJZEZVRYCM-PYDPXEANSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 3562.19
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: VWHCOMLIJVEQGT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.17, ALogP 5.83, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccccc2=O)cc1
InChIKey: AWUMFQREGHLKJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.31, ALogP 2.12, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): C#CCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: BQRUEJOUZILBFB-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 extracted from PLB-985 cell membrane incubated for 1 hr in presence of PMA by cytochrome c reduction assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.52, ALogP 3.63, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: NLQFBCZRJUPTQX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]-prazosin from adrenergic alpha-1 receptor in rat cerebral cortex incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1128.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: CCRLUUMLSLSQTR-UKGSCZTOSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3532.16
Compound (SMILES): C[C@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-ZHRRBRCNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): N#Cc1ccc(COc2cccccc2=O)cc1
InChIKey: WQJUWUHKKDMSPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.5, HBA 3, HBD 0, PSA 50.09, QED 0.82
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: IVFVJHDUXOLBIQ-YVKRFGKHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 698.98, ALogP 2.86, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14
InChIKey: XYTSKCFJQDZPOL-ZQUMFQRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in CHO cell membrane by competitive radioligand binding assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 448.3, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCC2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)(c2ccccc2)O3)c1F
InChIKey: ZJGJYLNCIZSYRY-TXVKRTESSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to TEAD4 (217 to 434 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 1992.4 nM (pChEMBL 5.699999809265137)
Descriptors: MW 838.33, ALogP 5.4, HBA 10, HBD 3, PSA 169.6, QED 0.11
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.45, ALogP 3.21, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-MUUNZHRXSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): C#CC1(N(COP(=O)([O-])[O-])C(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1.[Na+].[Na+]
InChIKey: AZODBEIBQSHYDI-UHFFFAOYSA-L
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.42, ALogP 1.39, HBA 8, HBD 3, PSA 171.19, QED 0.15
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)C(F)(F)F)c2)c1)Nc1cccc2ccccc12
InChIKey: ZVOMVOGAQSRTDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.4, ALogP 5.17, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)NC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OXFNZYNXMCMIGQ-FMPQGJHCSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Partial agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293 cell membrane co expressing YPET-ARRB1 assessed as beta-arrestin 1 recruitment using NanoGlo as substrate preincubated for 30 mins followed by substrate addition for 10 mins by BRET assay
Measurement: EC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1414.66
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 1110.5 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)NC1=O
InChIKey: XXWFKQUFOYYKFP-RRCVVGCZSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 3497.09
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: VWHCOMLIJVEQGT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) by fluorescence based assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 639.17, ALogP 5.83, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccccc2=O)cc1
InChIKey: AWUMFQREGHLKJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.31, ALogP 2.12, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): C#CCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: BQRUEJOUZILBFB-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 incubated for 1 hr in presence of NADPH by UV-vis spectrophotometer analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.52, ALogP 3.63, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: NLQFBCZRJUPTQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 939.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: CCRLUUMLSLSQTR-UKGSCZTOSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3532.16
Compound (SMILES): C[C@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-ZHRRBRCNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): N#Cc1ccc(COc2cccccc2=O)cc1
InChIKey: WQJUWUHKKDMSPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 237.26, ALogP 2.5, HBA 3, HBD 0, PSA 50.09, QED 0.82
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14
InChIKey: XYTSKCFJQDZPOL-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.3, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.45, ALogP 3.21, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-MUUNZHRXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): C#CC1(N(COP(=O)([O-])[O-])C(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1.[Na+].[Na+]
InChIKey: AZODBEIBQSHYDI-UHFFFAOYSA-L
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.42, ALogP 1.39, HBA 8, HBD 3, PSA 171.19, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)NC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OXFNZYNXMCMIGQ-FMPQGJHCSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Partial agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293 cell membrane co expressing YPET-ARRB2 assessed as beta-arrestin 2 recruitment using NanoGlo as substrate preincubated for 30 mins followed by substrate addition for 10 mins by BRET assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1414.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)NC1=O
InChIKey: XXWFKQUFOYYKFP-RRCVVGCZSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 3497.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: FHPKNJZEZVRYCM-PYDPXEANSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 3562.19
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: VWHCOMLIJVEQGT-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) by fluorescence based assay
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 639.17, ALogP 5.83, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): C#CCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: BQRUEJOUZILBFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using kynuramine as substrate incubated for 30 mins by horseradish peroxidase/amplex red staining based by UV/visible spectrophotometer analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 441.52, ALogP 3.63, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: CCRLUUMLSLSQTR-UKGSCZTOSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 3532.16
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14
InChIKey: XYTSKCFJQDZPOL-ZQUMFQRDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 2314 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.3, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.45, ALogP 3.21, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-MUUNZHRXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): C#CC1(N(COP(=O)([O-])[O-])C(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1.[Na+].[Na+]
InChIKey: AZODBEIBQSHYDI-UHFFFAOYSA-L
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in HEK293 cells
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.42, ALogP 1.39, HBA 8, HBD 3, PSA 171.19, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)NC1=O
InChIKey: XXWFKQUFOYYKFP-RRCVVGCZSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 in HEK293T cells assessed as beta-arrestin2 recruitment pretreated with coelenterazine for 10 mins followed by compound addition by BRET assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 3497.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: FHPKNJZEZVRYCM-PYDPXEANSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 3562.19
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: VWHCOMLIJVEQGT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 639.17, ALogP 5.83, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): C#CCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: BQRUEJOUZILBFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using benzylamine as substrate incubated for 30 mins by horseradish peroxidase/amplex red staining based by UV/visible spectrophotometer analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 441.52, ALogP 3.63, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: CCRLUUMLSLSQTR-UKGSCZTOSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 3532.16
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14
InChIKey: XYTSKCFJQDZPOL-ZQUMFQRDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.3, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.45, ALogP 3.21, HBA 9, HBD 2, PSA 129.43, QED 0.44