lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3ccccc3Cl)s2)c1
InChIKey: DNPCRZZEHRJWOJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.87, ALogP 3.29, HBA 6, HBD 3, PSA 92.93, QED 0.62
Compound (SMILES): O=C(NCCO)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: NAAZQHNSHXOSSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 1.9, HBA 9, HBD 3, PSA 112.5, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: IVARDFDBTMUCOJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 464.47, ALogP 3.47, HBA 8, HBD 2, PSA 92.27, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCC(F)(F)F)c4)s3)c2)CC1
InChIKey: YZSBBJRRSAKGQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 541.58, ALogP 2.72, HBA 9, HBD 2, PSA 120.42, QED 0.47
Compound (SMILES): NCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)CC4)ccn3)s2)c1
InChIKey: KMVFPKOFKPCJSM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 427.51, ALogP 2.93, HBA 8, HBD 3, PSA 109.06, QED 0.52
Compound (SMILES): NCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1
InChIKey: JCSHLEDYODZCMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 445.5, ALogP 3.23, HBA 8, HBD 3, PSA 109.06, QED 0.5
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIKey: OTXAMWFYPMNDME-FQQWJMKMSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of MRP2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 910.53, ALogP 6.2, HBA 13, HBD 4, PSA 193.78, QED 0.13
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCC1
InChIKey: FVHKIGHCUWTXCC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2B receptor expressed in HEK293T cells assessed as inhibition of glutamate-induced response by whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.4, ALogP 3.92, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCCC1
InChIKey: XTUCJQGWWBLNTQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.42, ALogP 4.31, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCC1
InChIKey: YORBVEUDJZJENL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.37, ALogP 3.53, HBA 3, HBD 2, PSA 52.15, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CNC1CCCC1
InChIKey: GEKXNHNZPTWHCM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.4, ALogP 3.97, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): CCCNCc1c(O)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: PTOSABMDJTWDLR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 3, PSA 60.94, QED 0.63
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCOCC1
InChIKey: WOBFFEQNUIJBHH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.37, ALogP 2.77, HBA 4, HBD 2, PSA 61.38, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCC(c2ccccc2)CC1
InChIKey: ZHBCHBKBPABMRQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.5, ALogP 5.32, HBA 3, HBD 2, PSA 52.15, QED 0.5
Compound (SMILES): CN(C)Cc1c(O)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: NXOZYYDDIRJEFI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.33, ALogP 3, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): CN1CCN(Cc2c(O)ccc3[nH]c(-c4ccccc4)nc23)CC1
InChIKey: YFPIEHCERJZNFC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.41, ALogP 2.68, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c(-c3cccc(F)c3F)nc2c1CN1CCCC1
InChIKey: MAOFEFGTNVEDRM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.35, ALogP 3.81, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): Oc1ccc2[nH]c(-c3cccc(F)c3F)nc2c1CNCc1cccs1
InChIKey: ZWEBWLOUGLXDPI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.41, ALogP 4.57, HBA 4, HBD 3, PSA 60.94, QED 0.48
Compound (SMILES): Oc1ccc2[nH]c(-c3cccc(F)c3F)nc2c1CNCc1ccco1
InChIKey: SHVYQGGWFJHSCU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.34, ALogP 4.1, HBA 4, HBD 3, PSA 74.08, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc3c(CNC4CC4)c(O)ccc3[nH]2)cc1
InChIKey: JDDKQLHULAGKTR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.37, ALogP 3.5, HBA 3, HBD 3, PSA 60.94, QED 0.69
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCC1CCCN1C)C(=O)c1ccc2c(c1)OCCO2
InChIKey: GTCPVFWDKLPXPL-LVZFUZTISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to NanoLuc tagged human wild type ACKR3 expressed in HEK293G cells using furimazine as NanoLuc substrate preincubated for 1 hr in dark in presence of (R)-N-(3-(2-fluorophenyl)-2methylallyl)-3,4,5-trimethoxyN-(2-(1-methylpyrrolidin-2yl)ethyl)benzamide followed by substrate addition and measured after 5 mins by NanoBRET competition binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 420.55, ALogP 4.49, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cccc(F)c2)cc1OC
InChIKey: KMNMFDBONJFVDW-XDJHFCHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to NanoLuc tagged human wild type ACKR3 expressed in HEK293G cells using furimazine as NanoLuc substrate preincubated for 1 hr in dark in presence of (R)-N-(3-(2-fluorophenyl)-2methylallyl)-3,4,5-trimethoxyN-(2-(1-methylpyrrolidin-2yl)ethyl)benzamide followed by substrate addition and measured after 5 mins by NanoBRET competition binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.56, ALogP 4.87, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cc(F)cc(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: QUPDLXCNMYTGQL-WOJGMQOQSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 expressed in HEK293T cells co-expressing beta-arrestin2-YFP assessed as beta-arrestin2 recruitment after 1 hr by BRET assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.58, ALogP 5.9, HBA 5, HBD 0, PSA 51.24, QED 0.35
Compound (SMILES): COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC
InChIKey: JVRRRKAXHMGUHZ-XDJHFCHBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 expressed in HEK293T cells co-expressing beta-arrestin2-YFP assessed as beta-arrestin2 recruitment after 1 hr by BRET assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 470.59, ALogP 4.88, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc1OC
InChIKey: SWNZCTGAAFTWJW-KNTRCKAVSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in HEK293 cells after 3 hrs
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.56, ALogP 4.87, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): CCCCCCCCCC(=O)N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: IAEAYBSXYIOILF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 481.08, ALogP 6.78, HBA 4, HBD 0, PSA 39.15, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: LEQPLCJILZPZJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 791.83, ALogP 8.64, HBA 8, HBD 0, PSA 78.3, QED 0.17
Compound (SMILES): CCCCCCCCCC(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: BIWLNMBIJPTJCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.1, ALogP 6.29, HBA 5, HBD 1, PSA 51.18, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: NVIIJSWTJSGWDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 793.8, ALogP 6.87, HBA 10, HBD 2, PSA 102.36, QED 0.2
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCCCCCC(=O)NN3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIKey: YJNBVDQHEBIRRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 821.86, ALogP 7.65, HBA 10, HBD 2, PSA 102.36, QED 0.17
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)C(F)(F)F)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: WTXFMLFPFKCMHO-BTDFZRAWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 607.67, ALogP 3.2, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XMCWWJUSOBWMFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 2.02, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: ZXFJCHJJCVZCLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.41, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: JSVGGQNJXKMEAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.8, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): O=C(CCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: PKCLBDSDKDRNJH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC(=O)OC[C@@H]1OC(OC(C)=O)[C@@H](n2cc(COc3ccc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C(=O)O)cc3)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SUEHAOVVHGWIJQ-ZVVSYUAGSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: Q00651
Assay: Inhibition of integrin alpha4 beta7 receptor in mouse TK1 cells assessed as inhibition of Mn2+-activated cell adhesion to mouse MAdCAM-1-Fc after 1 hr using methylene blue staining
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 2353.67
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(OCc2cn(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1)C(=O)O
InChIKey: VSJNOJBYDJZLQQ-QUOGCFQPSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: Q00651
Assay: Inhibition of integrin alpha4 beta7 receptor in mouse TK1 cells assessed as inhibition of Mn2+-activated cell adhesion to mouse MAdCAM-1-Fc after 1 hr using methylene blue staining
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 2332.71
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VVNAEAFKGGXNLI-BTDFZRAWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 554.69, ALogP 1.56, HBA 5, HBD 6, PSA 175.28, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AAMHUKDMAMABLC-UAGACBDMSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 581.76, ALogP 3.39, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JNKZUXXSCHXOKY-HPEBZSCQSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 593.77, ALogP 3.54, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RIIWGLKYAIUMGL-JDFKMBMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 567.73, ALogP 3.05, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2nncc2[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NKJANSUNVHHIIX-FLXBVFITSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2cc(nn2)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZJQCSPLCJRVKSH-YVNHAIRRSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XMCWWJUSOBWMFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 2.02, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: ZXFJCHJJCVZCLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.41, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: JSVGGQNJXKMEAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.8, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): O=C(CCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: PKCLBDSDKDRNJH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCC1
InChIKey: FVHKIGHCUWTXCC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2B receptor expressed in HEK293T cells assessed as inhibition of glutamate-induced response by whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.4, ALogP 3.92, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCCC1
InChIKey: XTUCJQGWWBLNTQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.42, ALogP 4.31, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCC1
InChIKey: YORBVEUDJZJENL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.37, ALogP 3.53, HBA 3, HBD 2, PSA 52.15, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CNC1CCCC1
InChIKey: GEKXNHNZPTWHCM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.4, ALogP 3.97, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): CCCNCc1c(O)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: PTOSABMDJTWDLR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 3, PSA 60.94, QED 0.63
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCOCC1
InChIKey: WOBFFEQNUIJBHH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.37, ALogP 2.77, HBA 4, HBD 2, PSA 61.38, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCC(c2ccccc2)CC1
InChIKey: ZHBCHBKBPABMRQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.5, ALogP 5.32, HBA 3, HBD 2, PSA 52.15, QED 0.5
Compound (SMILES): CN(C)Cc1c(O)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: NXOZYYDDIRJEFI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.33, ALogP 3, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): CN1CCN(Cc2c(O)ccc3[nH]c(-c4ccccc4)nc23)CC1
InChIKey: YFPIEHCERJZNFC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.41, ALogP 2.68, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c(-c3cccc(F)c3F)nc2c1CN1CCCC1
InChIKey: MAOFEFGTNVEDRM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.35, ALogP 3.81, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): Oc1ccc2[nH]c(-c3cccc(F)c3F)nc2c1CNCc1cccs1
InChIKey: ZWEBWLOUGLXDPI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.41, ALogP 4.57, HBA 4, HBD 3, PSA 60.94, QED 0.48
Compound (SMILES): Oc1ccc2[nH]c(-c3cccc(F)c3F)nc2c1CNCc1ccco1
InChIKey: SHVYQGGWFJHSCU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.34, ALogP 4.1, HBA 4, HBD 3, PSA 74.08, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc3c(CNC4CC4)c(O)ccc3[nH]2)cc1
InChIKey: JDDKQLHULAGKTR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.37, ALogP 3.5, HBA 3, HBD 3, PSA 60.94, QED 0.69
Compound (SMILES): O=C(/C=C/c1nc(CCc2ccccc2)c(CCCO)s1)CSCCCc1ccccc1
InChIKey: ITQRHLFMJCYSRX-FBMGVBCBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-3 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 465.68, ALogP 5.8, HBA 5, HBD 1, PSA 50.19, QED 0.24
Compound (SMILES): O=C(CCc1nc(CCc2ccccc2)c(CCCO)s1)CSCCCc1ccccc1
InChIKey: BJRKTVHPLBHMBP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-3 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.7, ALogP 5.72, HBA 5, HBD 1, PSA 50.19, QED 0.29
Compound (SMILES): O=CCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
InChIKey: VEUUDHJXHDYHBJ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-3 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.68, ALogP 5.93, HBA 5, HBD 0, PSA 47.03, QED 0.21
Compound (SMILES): NC(=O)CCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
InChIKey: KFDFCLZYXVBFKA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-3 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.7, ALogP 5.21, HBA 5, HBD 1, PSA 73.05, QED 0.3
Compound (SMILES): CC(=O)NCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
InChIKey: HSEWEYXNVDMWQX-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-3 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.75, ALogP 5.86, HBA 5, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): NC(=O)CCc1sc(NC(=O)CSCCCc2ccccc2)nc1/C=C/c1ccccc1
InChIKey: ZHOGMVPHPKGOEP-BUHFOSPRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-3 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 465.64, ALogP 5.04, HBA 5, HBD 2, PSA 85.08, QED 0.37
Compound (SMILES): O=C(CCc1nc(CO)c(CCc2ccccc2)s1)CSCCCc1ccccc1
InChIKey: BHWALCRDMQICAS-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-3 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.65, ALogP 5.29, HBA 5, HBD 1, PSA 50.19, QED 0.37
Compound (SMILES): CC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
InChIKey: PMCHMNBONGLGJB-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-3 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.68, ALogP 5.86, HBA 6, HBD 0, PSA 56.26, QED 0.21
Compound (SMILES): Cc1c(O)cc2c([nH]c3c(O)ccc(CO)c32)c1C1OC1(C)CCC(C)C
InChIKey: JFHJFCCMTNIENN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Rattus norvegicus (rat) 5-lipoxygenase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.46, ALogP 4.8, HBA 4, HBD 4, PSA 89.01, QED 0.49
Compound (SMILES): CC[C@H](C)CCC1(C)OC1c1c(C)c(O)cc2c1[nH]c1c(O)ccc(CO)c12
InChIKey: MBSCZZAHNJORIK-BBDJKZIXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Rattus norvegicus (rat) 5-lipoxygenase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.49, ALogP 5.19, HBA 4, HBD 4, PSA 89.01, QED 0.44
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCN1C[C@]2(C)CCC[C@]2(C)C1
InChIKey: FPZLYNBPNTYZTM-OYRHEFFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 358.55, ALogP 4.53, HBA 4, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CCCc1ccc2c(c1)OCC(=O)N2CCN1CCCCC1
InChIKey: ABRAHWTUPBLLGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 302.42, ALogP 2.85, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(c1ccc2c(c1)sc(=O)n2CCN1CCCCC1)C1CC1
InChIKey: XDJFUQWFETYYAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.45, ALogP 3.14, HBA 5, HBD 0, PSA 42.31, QED 0.79
Compound (SMILES): CN(C[C@@H]1C[C@@]1(CO)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: AETYSQAVZQJJIL-GNXLQELYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to Kappa opioid receptor (unknown origin)
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 325.5, ALogP 3.84, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCCc1ccc2c(c1)sc(=O)n2CCN1CCCCC1
InChIKey: CDRXSIQDZFMEGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 318.49, ALogP 3.89, HBA 4, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCCN1CCCCC1
InChIKey: JULHONYPGIHKQX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 318.49, ALogP 3.89, HBA 4, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCCCN1CCCCC1
InChIKey: BLHCMBHQQUDGTF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 332.51, ALogP 4.28, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CCC1/C(=N\O)CC(c2ccco2)NC1c1ccco1
InChIKey: RJPIWROLZXALRW-BOPFTXTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.32, ALogP 3.5, HBA 5, HBD 2, PSA 70.9, QED 0.66
Compound (SMILES): COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
InChIKey: HDJUMCOZKYEHMY-MBLPBCRHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus 1 RT using Poly(vC)oligo (dG) as template/primer after 30 min
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 797.24, ALogP 5.06, HBA 13, HBD 2, PSA 177.94, QED 0.18
Compound (SMILES): CNCCOc1cccc(Cl)c1Cl.O=C(O)C(=O)O
InChIKey: PELGPPGOKGYJDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 2034 nM (pChEMBL 5.690000057220459)
Descriptors: MW 220.1, ALogP 2.59, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCCOc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIKey: FXXPSQVWVQHGDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 2748 nM (pChEMBL 5.559999942779541)
Descriptors: MW 220.1, ALogP 2.59, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIKey: INNYHBIMRFWDFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 3817 nM (pChEMBL 5.420000076293945)
Descriptors: MW 220.1, ALogP 2.59, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCCOc1ccc(Br)cc1Br.O=C(O)C(=O)O
InChIKey: HGRULILZESTQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309, ALogP 2.81, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CN1CCN(CCOc2ccc(Br)cc2Br)CC1.O=C(O)C(=O)O
InChIKey: ALGIYCGGZCTOEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.11, ALogP 2.84, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CNC(C)COc1cccc(Cl)c1Cl.O=C(O)C(=O)O
InChIKey: MWVBSFAHUWORHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 2478 nM (pChEMBL 5.610000133514404)
Descriptors: MW 234.13, ALogP 2.98, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CNC(C)COc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIKey: SCEBIQRUFIWIEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 4197 nM (pChEMBL 5.380000114440918)
Descriptors: MW 234.13, ALogP 2.98, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CNC(C)COc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIKey: IEJUDXLGESRWPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 6692 nM (pChEMBL 5.170000076293945)
Descriptors: MW 234.13, ALogP 2.98, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CNC(C)COc1ccc(Br)cc1Br.O=C(O)C(=O)O
InChIKey: JLWPIJGQDPQTEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 2317 nM (pChEMBL 5.630000114440918)
Descriptors: MW 323.03, ALogP 3.2, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC(C)COc1c(Br)cccc1Br.O=C(O)C(=O)O
InChIKey: BZDUPFBGAZVLAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 225.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 323.03, ALogP 3.2, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC(C)COc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: JBVHBSQGJSWQHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 751.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 257.33, ALogP 3.47, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CN[C@@H](COc1cccc(Cl)c1Cl)c1ccccc1.O=C(O)C(=O)O
InChIKey: YDHTUUUEZQVHJR-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP 4.33, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN[C@H](COc1cccc(Cl)c1Cl)c1ccccc1.O=C(O)C(=O)O
InChIKey: YDHTUUUEZQVHJR-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 7788 nM (pChEMBL 5.110000133514404)
Descriptors: MW 296.2, ALogP 4.33, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN1CCN([C@@H](COc2cccc(Cl)c2Cl)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: WLPOPQWAXLIJCV-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 365.3, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CN1CCN([C@H](COc2cccc(Cl)c2Cl)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: WLPOPQWAXLIJCV-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 5463 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.3, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CCOC(=O)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: CMGAUMQGUMDUGO-VGSWGCGISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 607.73, ALogP 4.15, HBA 10, HBD 4, PSA 163.89, QED 0.14
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
InChIKey: DJQIFFIREHYQCT-OSPHWJPCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 558.68, ALogP 3.14, HBA 8, HBD 5, PSA 163.61, QED 0.14
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: NMACOKKNLCJGHY-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 543.67, ALogP 3.56, HBA 7, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: IQESKMUIWATIEL-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.61, ALogP 4.01, HBA 6, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)cn(Cc3ccccc3)c12
InChIKey: WDBAGEJAANHUNF-DFHRPNOPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 575.76, ALogP 5.81, HBA 7, HBD 3, PSA 92.59, QED 0.17
Compound (SMILES): C[C@H](Cc1cn2c3c(cccc13)OCCC2)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: DJZVSBVUKXNTNL-JPYJTQIMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.67, ALogP 4.54, HBA 7, HBD 3, PSA 92.59, QED 0.31
Compound (SMILES): Fc1ccc(/C=C/c2cccc(F)c2)cc1
InChIKey: UTHWSVTWTHTWKC-SNAWJCMRSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 216.23, ALogP 4.14, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): Fc1ccc(/C=C/c2ccc(F)c(F)c2)cc1
InChIKey: IAHGCUNHGNQUCG-OWOJBTEDSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 234.22, ALogP 4.27, HBA 0, HBD 0, PSA 0, QED 0.68
Compound (SMILES): Fc1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIKey: VDNMIZGPUGMSHX-DAFODLJHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 234.22, ALogP 4.27, HBA 0, HBD 0, PSA 0, QED 0.68
Compound (SMILES): Cc1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: RJTGXTZXSYLWEY-VOTSOKGWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 212.27, ALogP 4.3, HBA 0, HBD 0, PSA 0, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIKey: QCTXRCZHQGETGX-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1O
InChIKey: PMGCFRMHNRKQMF-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 1.95, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CDBXVDXSLPLFMD-BPNCWPANSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APM (unknown origin) assessed as inhibition of endomorphin-1 degradation after 30 min
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP -0.16, HBA 5, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEKTWUYJSBRVLG-BPNCWPANSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APM (unknown origin) assessed as inhibition of endomorphin-2 degradation after 30 min
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.4, ALogP -0.76, HBA 5, HBD 4, PSA 138.75, QED 0.54
Compound (SMILES): CN(C)CCOc1cccc([N+](=O)[O-])c1
InChIKey: RFYYSGPYUDWKDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 210.23, ALogP 1.54, HBA 4, HBD 0, PSA 55.61, QED 0.55
Compound (SMILES): CN(C)CCOc1cccc(O)c1
InChIKey: BPLAMHAAABHMPB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 181.24, ALogP 1.33, HBA 3, HBD 1, PSA 32.7, QED 0.76