lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2ccccc21
InChIKey: WGVUSPIEJGVUSY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.54, ALogP 3.84, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1nc(C#Cc2ccsc2)cs1
InChIKey: DWHLLFJNQYENJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 205.31, ALogP 2.91, HBA 3, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: GRJOWZXZFISJIA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 417.42, ALogP 4.34, HBA 6, HBD 1, PSA 98.86, QED 0.43
Compound (SMILES): COc1ccc(C(O)(c2cccnc2)c2cc3ccc(OC)cc3o2)cc1
InChIKey: DNPOZLKMPCEZQH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.4, ALogP 4.13, HBA 5, HBD 1, PSA 64.72, QED 0.58
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1F
InChIKey: XFNISEMCCKKMCB-OWJIYDKWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 571.61, ALogP 4.35, HBA 7, HBD 4, PSA 150.38, QED 0.13
Compound (SMILES): COc1ccc2c(c1)CC(CC(=O)NCCCN1CCC3(CCc4ccccc43)CC1)C2=O
InChIKey: GPKMACNWBYWTPW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.59, ALogP 3.93, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): Cc1nc(C#Cc2cnc3ccccc3c2)cs1
InChIKey: UQLQUSZPLYNDEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.33, ALogP 3.4, HBA 3, HBD 0, PSA 25.78, QED 0.57
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C1CCN(c2ncccn2)CC1
InChIKey: OICZWBPIOMFLGW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.6, ALogP 3.18, HBA 5, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): CN(CC(=O)NCCCN1CCC2(CCc3ccccc32)CC1)C(=O)c1ccccc1
InChIKey: INOIPVOJWMSYCV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.57, ALogP 3.24, HBA 3, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): CCCCNCCc1ccc(OCc2ccccc2)cc1
InChIKey: KWUOSYBITGBPOS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.42, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccccc12
InChIKey: FQUPQQRFDMPEMK-LRDDRELGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 0.183 nM (pChEMBL 9.739999771118164)
Descriptors: MW 284.36, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): COc1ccc2[nH]cc(C(=O)OC[C@@H]3CCN4CCC[C@@H]34)c2c1
InChIKey: WIJLEHSGJSCEDR-SJCJKPOMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Antagonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 314.39, ALogP 2.82, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1c[nH]c2ccc(F)cc12
InChIKey: GEYWOYIZWUBCMC-ZBEGNZNMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 302.35, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.89
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1COCN1C(=O)OCc1ccccc1
InChIKey: QUXMHGWVQZPUGP-RUZDIDTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 477.61, ALogP 3.47, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1Nc1ccccc1
InChIKey: GYIOPDAUMLTGFK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.6, ALogP 5.53, HBA 3, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: UWZUEPMEMOCBRG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 451.66, ALogP 4.87, HBA 5, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(F)cc1
InChIKey: MZRKHDOZTZOPLD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human TS
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 304.35, ALogP 3.1, HBA 5, HBD 3, PSA 87.82, QED 0.69
Compound (SMILES): c1ccc(CNCCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XBGMECOKYONDPM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.43, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CN(C)CCc1ccc(OCc2ccccc2)cc1
InChIKey: QCDHZIMKVZMFID-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 255.36, ALogP 3.37, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CSc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIKey: YSZNEWUCGOECCV-XJKSGUPXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 334.51, ALogP 3.95, HBA 4, HBD 1, PSA 52.89, QED 0.63
Compound (SMILES): O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1[nH]nc2ccccc12
InChIKey: DJPQWKJCTULKTC-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 285.35, ALogP 2.2, HBA 4, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)Cc1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)s1
InChIKey: DZIZVSSVDZOQLR-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.57, ALogP 3.07, HBA 8, HBD 4, PSA 150.38, QED 0.22
Compound (SMILES): COc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN5CCOCC5)c(C)c34)cc2)c1
InChIKey: QFMODWYVKACTFP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 542.6, ALogP 4.94, HBA 10, HBD 2, PSA 122.38, QED 0.3
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NC4CCc5ccccc54)c3c2C)cc1
InChIKey: JOMIPJZFYFZAAL-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 412.54, ALogP 5.84, HBA 5, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NC4CCCc5ccccc54)c3c2C)cc1
InChIKey: XKQYDHIRBXOJDH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 426.56, ALogP 6.23, HBA 5, HBD 1, PSA 51.97, QED 0.41
Compound (SMILES): CNCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: SXXZXNBIOFFYGG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 369.2, ALogP 3.55, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): O=C(Nc1nc(C#Cc2cccnc2)cs1)Nc1ccc(F)cc1F
InChIKey: FMZDCCDDGYJQFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.36, ALogP 3.86, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): COC(=O)Nc1nc(C#Cc2cccnc2)cs1
InChIKey: QKHXQXHPUBWGJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.29, ALogP 2.12, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1nc(C#Cc2cccc(OC(F)(F)F)c2)cs1
InChIKey: NMQRDWZUUYMPNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 283.27, ALogP 3.75, HBA 3, HBD 0, PSA 22.12, QED 0.74
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: JOTMCTUSSCIKOE-QQTULTPQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.58, ALogP 3.65, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): Cc1nc(C#Cc2cccc(C#N)c2)cs1
InChIKey: GRUPMMBRLDBTDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 224.29, ALogP 2.72, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4C[C@@H]5CCc6ccccc6[C@@H]5C4)c3c2C)cc1
InChIKey: VMBZDXLORGDTQR-BKMJKUGQSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 452.6, ALogP 5.91, HBA 5, HBD 0, PSA 43.18, QED 0.39
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(C)CC4)c3c2C)cc1
InChIKey: KXZVIBFGGRXNLV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 2926 nM (pChEMBL 5.53000020980835)
Descriptors: MW 379.51, ALogP 3.5, HBA 6, HBD 0, PSA 46.42, QED 0.69
Compound (SMILES): Nc1nc(C#Cc2cccc(F)c2)cs1
InChIKey: XTUCFPVDIBJRML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 218.26, ALogP 2.26, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Fc1cccc(C#Cc2csc(Br)n2)c1
InChIKey: XPOUXVRKZDTDJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 282.14, ALogP 3.44, HBA 2, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): Fc1cccc(C#Cc2csc(-c3cc(F)cc(F)c3)n2)c1
InChIKey: GTHLADQNIASGBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.32, ALogP 4.63, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): OCC#Cc1nc(C#Cc2cccc(F)c2)cs1
InChIKey: JOTQREWYWJYUSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 2.03, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): Cc1cc(C(=O)NCCCCCC(=O)N[C@H](C=O)CC(=O)O)ccc1Nc1cnc2ccccc2n1
InChIKey: CBFYXUHDIMUKQI-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 491.55, ALogP 3.13, HBA 7, HBD 4, PSA 150.38, QED 0.21
Compound (SMILES): CCNCCc1ccc(OCc2ccccc2)cc1
InChIKey: VBLBIAWSAPYGJP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 255.36, ALogP 3.42, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CCCNCCc1ccc(OCc2ccccc2)cc1
InChIKey: FDUAJIWKBXAULB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.39, ALogP 3.81, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Cc1cc(C(=O)NCCCCC(C(=O)N[C@H](C=O)CC(=O)O)c2cccs2)ccc1Nc1cnc2ccccc2n1
InChIKey: IMKMHKCDLPDNHZ-HMTLIYDFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.68, ALogP 4.59, HBA 8, HBD 4, PSA 150.38, QED 0.13
Compound (SMILES): CN(C(=O)CNc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: JLMDSDKAMFOLIF-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 353.47, ALogP 2.36, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): Cc1cnc2c(C(=O)NC[C@@H]3CCN4CCC[C@@H]34)cc(Cl)cn12
InChIKey: ZVHVWYJRZKONMY-WFASDCNBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Antagonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.83, ALogP 2.51, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): CNCCc1ccc(Oc2ccc(OC)cc2)c(I)c1
InChIKey: OZOBQTCQUKATKC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 383.23, ALogP 3.85, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): O=P(O)(O)C(O)(Cn1cnc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: SEXVQVXXIIQXET-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 348.19, ALogP 0.55, HBA 5, HBD 5, PSA 153.11, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)c2ccccc21
InChIKey: OZNIGHJFOUDOAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716A from human CB1 receptor
Measurement: Ki = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.54, ALogP 4.75, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): COc1ccc2oc(N3CCN(CCCCNC(=O)c4cc5cccc(OC)c5o4)CC3)nc2c1
InChIKey: NFJLPYMTHHPACY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 478.55, ALogP 3.92, HBA 8, HBD 1, PSA 93.21, QED 0.36
Compound (SMILES): CCCCCCC/C=C/CCCCCCCCC1OCC(COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-HRNDJLQDSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): C/C=C/C/C=C/C/C=C/CCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: ZJHWIQKBTLTBHF-BJCCUALNSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 416.5, ALogP 5.43, HBA 4, HBD 2, PSA 85.22, QED 0.2
Compound (SMILES): O=P(O)(O)C(Cc1cccc(-c2ccccc2)c1)S(=O)(=O)O
InChIKey: VOMUWPIMENALLG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.31, ALogP 2.29, HBA 3, HBD 3, PSA 111.9, QED 0.57
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4nc5ccccc5[nH]4)CC3)oc12
InChIKey: BGNLEFFBMRBOQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 447.54, ALogP 3.65, HBA 6, HBD 2, PSA 86.63, QED 0.4
Compound (SMILES): CNC(=O)C1CCCCNC(=O)CCC(C(=O)O)NC(CCc2ccccc2)C(=O)N1
InChIKey: NSZHVJWSFHBPMB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.52, ALogP 0.34, HBA 5, HBD 5, PSA 136.63, QED 0.46
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccc(O)cc12
InChIKey: DIHZVMMPFILOAT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 470.62, ALogP 5.63, HBA 4, HBD 4, PSA 90.04, QED 0.23
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)SC1=S
InChIKey: YWMLTQGMYQMDLV-UIYSNZQUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.6, ALogP 2.32, HBA 9, HBD 2, PSA 115.22, QED 0.46
Compound (SMILES): CC(C)CC(C(=O)N[C@H]1CCCCCCCCCCNC1=O)[C@H](O)C(=O)NO
InChIKey: JGRIYRSQHHLUHI-BSOSBYQFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.53, ALogP 1.64, HBA 5, HBD 5, PSA 127.76, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIKey: KGHMXHZVJWLQFP-QPEQYQDCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 424.3, ALogP 3.99, HBA 5, HBD 1, PSA 70.75, QED 0.59
Compound (SMILES): CCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: CPQXTNJMODKPEP-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.44, ALogP 4.99, HBA 3, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-DEYNRVHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3
InChIKey: XPVQMCQVPCFYJK-LHQHLCNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 821.16, ALogP 9.79, HBA 8, HBD 0, PSA 77.54, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QLUTYDCNNSXFHZ-NFPFDFKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 788.17, ALogP 11.07, HBA 5, HBD 1, PSA 61.88, QED 0.11
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ncc(-c3ccc(F)cc3)s2)SC1=S
InChIKey: XTQVCYLEIWYCNF-YHYXMXQVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.45, ALogP 3.24, HBA 6, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): Cc1ccccc1[C@@H]1CCCC[C@@H]1N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: AXQWGBWNCNPFTF-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 403.57, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
InChIKey: IXQWMNJWCMXQFE-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 398.22, ALogP 4.37, HBA 5, HBD 1, PSA 87.82, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1Cl
InChIKey: PKLIDAWVQNGMRD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.79, ALogP 2.52, HBA 5, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Oc2cccc(O)c21
InChIKey: JQVXEALGEXVSCF-JYRVWZFOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2ccc(F)nc2)CN2CCC1CC2
InChIKey: NHSNVFUDXZEPFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.44, ALogP 2.57, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3
InChIKey: YCCQBABDNDRWSN-MWBYQJBMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 327.47, ALogP 3.63, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc5cccc(OC)c5o4)CC3)c2c1
InChIKey: MVSPKSXZRIYQCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki > 750 nM (pChEMBL 6.125)
Descriptors: MW 478.55, ALogP 3.92, HBA 8, HBD 1, PSA 93.21, QED 0.36
Compound (SMILES): CCCCCCCCc1ccc(CCCCCCC2OCC(COP(=O)([O-])O)O2)cc1.[K+]
InChIKey: UUBLVPAFODDZAX-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 456.56, ALogP 5.93, HBA 4, HBD 2, PSA 85.22, QED 0.22
Compound (SMILES): CCCCCCCCc1ccc(CCCCCCC2OCC(COP([O-])(O)=S)O2)cc1.[K+]
InChIKey: OMDAYFVWUVKKAV-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 472.63, ALogP 6.05, HBA 4, HBD 2, PSA 68.15, QED 0.21
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: HIOFFNLYGYBMSJ-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 407.53, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-XHYZWKIJSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-SCACHBFTSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2nccs2)SC1=S
InChIKey: NXNJQVJDNPNFES-HYXAFXHYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 286.36, ALogP 1.43, HBA 6, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-OCRCMMMQSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: GJITXIQQHBXCIH-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.42, ALogP 4.9, HBA 4, HBD 3, PSA 116.33, QED 0.29
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-SCACHBFTSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-IETPPXJMSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): COc1ccc(-c2cnc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)cc1OC
InChIKey: DJYHEDLXAAWKDB-SDQBBNPISA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.51, ALogP 3.11, HBA 8, HBD 1, PSA 88.96, QED 0.56
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ncc(-c3ccc(Br)cc3)s2)SC1=S
InChIKey: NODKHKFIEDWPSF-YHYXMXQVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 441.35, ALogP 3.86, HBA 6, HBD 1, PSA 70.5, QED 0.57
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1COCC[C@@]1(O)c1ccccc1)CC2
InChIKey: OAIHKLAKDSZBCG-ZJSXRUAMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 407.51, ALogP 2.09, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O
InChIKey: VVUKKRHMBDMVFH-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.78, ALogP 3.63, HBA 7, HBD 1, PSA 130.96, QED 0.45
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3ncccc23)ccc1O
InChIKey: UVEHBAKIUGLPCL-NVMNQCDNSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibitory activity against Chk2
Measurement: IC50 = 22679 nM (pChEMBL 4.639999866485596)
Descriptors: MW 383.41, ALogP 4.44, HBA 4, HBD 3, PSA 87.24, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ncc[nH]2)ccc1O
InChIKey: MKJOYZLSTNIBNH-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibitory activity against Chk2
Measurement: IC50 = 14649 nM (pChEMBL 4.829999923706055)
Descriptors: MW 333.35, ALogP 3.28, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCOC[C@@]1(O)c1ccccc1)CC2
InChIKey: QYASVSHMUWJMQC-ZJSXRUAMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.51, ALogP 2.09, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnc2F)CN2CCC1CC2
InChIKey: RTMQZXMBCBMCJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 366.44, ALogP 2.57, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: SFLXJKGPTRJZDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 392.54, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCc3ccccc32)c(=O)c2ccccc21
InChIKey: WEYCXMJNFXQFNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 388.51, ALogP 5, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnn2)CN2CCC1CC2
InChIKey: QJIZOYTUFMNZTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.43, ALogP 1.83, HBA 5, HBD 1, PSA 58.48, QED 0.86
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cncnc2)CN2CCC1CC2
InChIKey: KGGLWTNSVNKIRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.43, ALogP 1.83, HBA 5, HBD 1, PSA 58.48, QED 0.86
Compound (SMILES): O=C1NCN(C2CCCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XPOXAXSWJSXBMX-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.59, ALogP 4.27, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1ccc(F)c(-c2ccccc2)c1)P(=O)(O)O
InChIKey: GYJMOIAZSFBVFH-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 361.2, ALogP 2.54, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)ccc1O
InChIKey: AYSXURJZVXBSRV-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibitory activity against Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.36, ALogP 3.89, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): O=C1NCN(CC2CCCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: HALBBCPTBGGVAD-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.62, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C(/C=C/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JMSLPWMQABBNIP-SYTGOYKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 729.02, ALogP 9.03, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BAHBDPWIXMBTRC-QQXLIOKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.7, ALogP 6.66, HBA 4, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: XZOSATCOBKLHCF-JNDXSTKLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 705, ALogP 8.69, HBA 6, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: KEZLDSPIRVZOKZ-AUWJEWJLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): N#Cc1c(F)cccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: NMIWQCPJXNFYRR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-DHIUTWEWSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: ACGXIFQKQYZLOU-ACAGNQJTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: DJYUJPYMPVRRIB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): O=C(CCCCCNc1c2c(nc3cccc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: SZRNKXYBFFECAE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): CCc1c2s[nH]c(=O)c2c(=O)n2ccc(-c3ccncc3)cc12
InChIKey: KSKYADHIJGMLQL-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of topoisomerase 4 decatenation in Staphylococcus aureus ATCC 29213
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 323.38, ALogP 2.83, HBA 5, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: PNBFEKVAJLXKGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.35, ALogP 4.74, HBA 5, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): N#Cc1ccc(F)cc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: MTOXGGJOEHOEJT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): N#Cc1cccc(F)c1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: AJWPZYMLAILYCO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): CCc1c2s[nH]c(=O)c2c(=O)n2ccc(-c3cc(C)nc(C)c3)cc12
InChIKey: UVJWLIUONXIZCV-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of topoisomerase 4 decatenation in Staphylococcus aureus ATCC 29213
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.43, ALogP 3.44, HBA 5, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-LARLNUDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): C#CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCCC2[C@@H](C4)N(CC#C)CC5)cc13
InChIKey: CMJNSGDVJLNRPB-TXEWOLIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 729.02, ALogP 8.7, HBA 6, HBD 0, PSA 59.08, QED 0.09
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Br)nc2c(N)nc(F)nc21
InChIKey: IQOUGKPSADGLPZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.3, ALogP 3.33, HBA 7, HBD 1, PSA 88.08, QED 0.34
Compound (SMILES): COc1cccc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)c1
InChIKey: QLEZPLWRRGWYIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.38, ALogP 3.85, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(F)cc1)CC2
InChIKey: VGBQPBWCRFVQJM-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.53, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(Cl)cc1)CC2
InChIKey: QKABBYCECKWKGD-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.99, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1
InChIKey: ZVCMGYVZXOWATH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 453.52, ALogP 2.87, HBA 7, HBD 2, PSA 113.52, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: SSOSLWIJKQSITE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cccc(OCCN)c3)n2)c1
InChIKey: ZKFXUGYLQAMRAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 363.42, ALogP 3.18, HBA 6, HBD 3, PSA 102.16, QED 0.6
Compound (SMILES): Cc1ccc([C@@H]2CCCC[C@@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: DBRILGNGHLWVTH-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 403.57, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C(CCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: XUNDGPOBBOBIHO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 523.51, ALogP 7.23, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
InChIKey: AWOOMIRCBITDFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 390.39, ALogP 4.44, HBA 5, HBD 1, PSA 74.21, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3cc(F)ccc3s2)cc1OC
InChIKey: ZRLSVQBGBBYEAZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41738
Assay: Displacement of [3H]tetrachlorodibenzo-p-dioxin from aryl hydrocarbon receptor in CRL:WI rat liver cytosol
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 289.33, ALogP 4.12, HBA 4, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1cc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)cc(OC)c1
InChIKey: MTTHTAYIMMMAOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Growth inhibition in human melanoma cells WM266.4 expressing mutant B-RAF with SRB
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.41, ALogP 3.86, HBA 6, HBD 2, PSA 85.37, QED 0.69