lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: OUTRLMLUGPKALY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 403.53, ALogP 4.4, HBA 6, HBD 2, PSA 74.17, QED 0.67
Compound (SMILES): O=C1CN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CCN1
InChIKey: AFEHIEKUBMVKDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.5, ALogP 3.37, HBA 6, HBD 2, PSA 83.04, QED 0.7
Compound (SMILES): CC(=O)C1CN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CCN1
InChIKey: FYZLYUHFDVVBDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.56, ALogP 3.8, HBA 7, HBD 2, PSA 83.04, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: ZOMJAFZISWWVMJ-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
InChIKey: SFDYASXFGZGOKV-JLHYYAGUSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QSLPWAOQMDEDBC-MDWZMJQESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccc(I)cc3c2=O)c1
InChIKey: QBPZGYVYUHLYEE-IZZDOVSWSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)c1
InChIKey: XOBQVSZXUIREJU-JXMROGBWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): COc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: ILZHIKMHEYERHC-YIXHJXPBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): COc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)n(-c3cccc(C(=O)O)c3)c(=O)c2c1
InChIKey: QGELATWZMBBEFM-KPKJPENVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JXEIUXCHCRAUMP-SRJRRBQKSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded poly-(d-epsilonA) complex formation by fluorescence polarimetry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 2646.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: UDGZBBHEGKQNQU-JNVWVPGISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded oligo(AGT)12 complex formation by fluorescence polarimetry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2672.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: QDABHLQCDMOFIR-LNCJGMMUSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2662.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: DAPJDQIJUHWVCP-LNCJGMMUSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded oligo(AGT)12 complex formation by fluorescence polarimetry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2662.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: DHYHTDQJAKBYOW-JNVWVPGISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded oligo(AGT)12 complex formation by fluorescence polarimetry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 2680.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: HHEJEJNXLAWPSZ-XNZAUPJISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded oligo(AGT)12 complex formation by fluorescence polarimetry
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 2722.19
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma-2 receptor (unknown origin)
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): C#Cc1ccc2c(c1)c(=O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)cn2CCCCC
InChIKey: NGBHGZHDHPTUIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.57, ALogP 4.87, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C#Cc3ccccc3)ccc21
InChIKey: VOFUENNZZZQQMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.66, ALogP 6.29, HBA 3, HBD 1, PSA 51.1, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(/C=C/C(C)(C)C)ccc21
InChIKey: JHYKGBVUBGBCCH-ZHACJKMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.69, ALogP 6.95, HBA 3, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(-c4ccccc4)cc3)ccc21
InChIKey: XLCXHUYXHJSQJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 544.74, ALogP 8.22, HBA 3, HBD 1, PSA 51.1, QED 0.23
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3cnn(CC(C)C)c3)ccc21
InChIKey: CIULKVZBXUUNMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 514.71, ALogP 6.41, HBA 5, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3cc(C)c(OC)c(C)c3)ccc21
InChIKey: FKDWSRCLKCUSQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 526.72, ALogP 7.18, HBA 4, HBD 1, PSA 60.33, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc4cc(OC)ccc4c3)ccc21
InChIKey: RKQAKYKJKLZYRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 548.73, ALogP 7.72, HBA 4, HBD 1, PSA 60.33, QED 0.23
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(C#N)cc3)ccc21
InChIKey: YNRPMBSGOCKZJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.65, ALogP 6.43, HBA 4, HBD 1, PSA 74.89, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3c(C)noc3C)ccc21
InChIKey: HUMQXAQBYTVYGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.64, ALogP 6.16, HBA 5, HBD 1, PSA 77.13, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(Cl)s3)ccc21
InChIKey: KTWRQMGUCGZIHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.12, ALogP 7.27, HBA 4, HBD 1, PSA 51.1, QED 0.34
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(OC)nc3)ccc21
InChIKey: BCGTVVSGKJYVTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 499.66, ALogP 5.96, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(F)cc3F)ccc21
InChIKey: GAPYDVKOGFLHNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.62, ALogP 6.84, HBA 3, HBD 1, PSA 51.1, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(Cl)cc3)ccc21
InChIKey: YHHGAMZNCYGKKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.09, ALogP 7.21, HBA 3, HBD 1, PSA 51.1, QED 0.35
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(O)cc3)ccc21
InChIKey: LTECOPCFMDYHKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 484.64, ALogP 6.26, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C3=CCCCC3)ccc21
InChIKey: WKAVEQJVTBXJAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 472.67, ALogP 6.85, HBA 3, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIKey: RYWCQJDEHXJHRI-XJMXIVSISA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 862.92, ALogP 1.98, HBA 14, HBD 10, PSA 273.36, QED 0.06
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3cccs3)ccc21
InChIKey: WRECWDSLEWLXRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 474.67, ALogP 6.62, HBA 4, HBD 1, PSA 51.1, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: JAVXSEZBTVKAOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 458.6, ALogP 6.15, HBA 4, HBD 1, PSA 64.24, QED 0.43
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: HPVHUVXVOUDUCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 532.71, ALogP 5.72, HBA 5, HBD 1, PSA 85.24, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(I)ccc21
InChIKey: DMXPPFSOLOVIKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 518.44, ALogP 5.49, HBA 3, HBD 1, PSA 51.1, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Cc3ccc(Cl)cc3Cl)ccc21
InChIKey: NBOPEWLMUUDDKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 3881 nM (pChEMBL 5.409999847412109)
Descriptors: MW 551.56, ALogP 7.79, HBA 3, HBD 1, PSA 51.1, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc([S+]([O-])c3ccccc3)ccc21
InChIKey: PJBQLHXXQILOPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 516.71, ALogP 6.06, HBA 4, HBD 1, PSA 74.16, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(/C=C/c3ccccc3)ccc21
InChIKey: DWXOHINHQVCIGG-ZHACJKMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 494.68, ALogP 7.06, HBA 3, HBD 1, PSA 51.1, QED 0.27
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-n3cccc3)ccc21
InChIKey: MGVPNNQPGPPABO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 457.62, ALogP 5.68, HBA 4, HBD 1, PSA 56.03, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-n3ccnc3)ccc21
InChIKey: GTCBSXYFQAQUGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.61, ALogP 5.08, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C3CCCCC3)ccc21
InChIKey: ZSVWFIMIOMNHKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 474.69, ALogP 6.94, HBA 3, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(CC)ccc21
InChIKey: GGQDDJOKTVQNBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.6, ALogP 5.45, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(CCc3ccccc3)ccc21
InChIKey: OQBYHQSUGBQEEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 496.7, ALogP 6.68, HBA 3, HBD 1, PSA 51.1, QED 0.34
Compound (SMILES): C#CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21
InChIKey: PHNRPWAVVNJJKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.35, ALogP 4.1, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2cc(Br)ccc21
InChIKey: RCGMCIFWNJOPIY-GVHPLLPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.46, ALogP 5.9, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)c2cc(Br)ccc21
InChIKey: AKOBEJUBLNQHMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.35, ALogP 4.08, HBA 4, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(Br)ccc21
InChIKey: ISUCVHDUSCKYMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.36, ALogP 5.02, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: ZKRYLXJTFDLHGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 428.53, ALogP 5.15, HBA 4, HBD 1, PSA 64.24, QED 0.57
Compound (SMILES): C=CCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: OOZQCQPBSOEZBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 442.56, ALogP 5.54, HBA 4, HBD 1, PSA 64.24, QED 0.51
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: MFOCUTXGCSWPHV-AVBDLTBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 460.62, ALogP 6.4, HBA 4, HBD 1, PSA 64.24, QED 0.42
Compound (SMILES): CN1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PLVZHOWVQHWPON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.59, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CN1CCN(c2cccc(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PVAHGORZNPASFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 471.63, ALogP 4.99, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): Cc1noc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)n1
InChIKey: DLZCZGZCBOABLZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 352.38, ALogP 4.01, HBA 7, HBD 1, PSA 94.05, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)c(-c2nc(C)no2)s1
InChIKey: YTYHMGOWKQWFEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 300.34, ALogP 3.13, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cc1noc(-c2sc(NC(=O)C3CC3)nc2-c2ccccc2)n1
InChIKey: LEMHEWSZQBDQCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 326.38, ALogP 3.52, HBA 6, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): Cc1noc(-c2sc(NC(=O)CC(C)C)nc2-c2ccccc2)n1
InChIKey: MLURKVCBYPYHPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 342.42, ALogP 4.15, HBA 6, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): Cc1noc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)n1
InChIKey: VXICBIKGZNYPSZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 362.41, ALogP 4.42, HBA 6, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CN1CCN(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: VAEXXTRBLCNPTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 5147 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.5, ALogP 3.39, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: VUQFQRNHGGYQGK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human alpha2A receptor after 60 mins
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RQEBRILFCMJWAD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human alpha2A receptor after 60 mins
Measurement: Ki = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 425.55, ALogP 2.95, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)[C@H](CC(=O)NCCCc1ccccc1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: SXYYPOZRVFSDMZ-IRXDYDNUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.45, ALogP 1.56, HBA 4, HBD 3, PSA 112.57, QED 0.38
Compound (SMILES): COc1ccc(CCCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1
InChIKey: PPACBCFRZQTQAI-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.48, ALogP 1.56, HBA 5, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): Cc1noc(-c2sc(NC(=O)Cc3ccccc3)nc2-c2ccccc2)n1
InChIKey: DNZVZJABDLWHPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.44, ALogP 4.35, HBA 6, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): CCn1nnc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)n1
InChIKey: SKRPIZKCJOMGQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.41, ALogP 3.33, HBA 8, HBD 1, PSA 98.73, QED 0.58
Compound (SMILES): CCn1nnc(-c2sc(NC(=O)C3CC3)nc2-c2ccccc2)n1
InChIKey: DIDLQFLXXMMQHA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.41, ALogP 2.83, HBA 7, HBD 1, PSA 85.59, QED 0.77
Compound (SMILES): CCn1nnc(-c2sc(NC(=O)Cc3ccccc3)nc2-c2ccccc2)n1
InChIKey: KHMFSOLNZRDVII-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.47, ALogP 3.66, HBA 7, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
InChIKey: UVVWQQKSNZLUQA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to NuR77-LBD receptor expressed in human BGC823 cells
Measurement: Kd = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.4, ALogP 3.75, HBA 5, HBD 2, PSA 83.83, QED 0.39
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: CUZHVTKMXOGVKA-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 532.98, ALogP 2.71, HBA 6, HBD 2, PSA 117.58, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CNC[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: NLAXOSJXKLHHCS-ROUUACIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.89, ALogP 3.04, HBA 5, HBD 3, PSA 92.23, QED 0.55
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: WAPQNUZQZHXMIA-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 496.93, ALogP 3.3, HBA 5, HBD 2, PSA 100.51, QED 0.57
Compound (SMILES): CCC(CC)CNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: CBBYAUBNLOWPPV-LBPRGKRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.42, ALogP 2.35, HBA 5, HBD 4, PSA 85.35, QED 0.63
Compound (SMILES): C[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIKey: STUBIVXIKVVAJL-YGRLFVJLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 336.46, ALogP 2.89, HBA 5, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): C[C@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIKey: STUBIVXIKVVAJL-HZMBPMFUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 336.46, ALogP 2.89, HBA 5, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): CC(C)(C)CC(C)(C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: GFBNKGCUTQJTCK-LBPRGKRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 338.47, ALogP 3.13, HBA 5, HBD 4, PSA 85.35, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: VSRXHPMNIVBYAT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human alpha2A receptor after 60 mins
Measurement: Ki = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 403.53, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AUMIZIKCBYPWJM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human alpha2A receptor after 60 mins
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 453.61, ALogP 3.73, HBA 5, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CC(C)[C@H](CC(=O)NCCC(=O)c1ccccc1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: ITFOOCGHXCZPIT-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.44, ALogP 1.2, HBA 5, HBD 3, PSA 129.64, QED 0.36
Compound (SMILES): CC(C)[C@H](CC(=O)NCCOc1ccccc1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: BWUXHOPSZABXNY-HOCLYGCPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 378.43, ALogP 1, HBA 5, HBD 3, PSA 121.8, QED 0.37
Compound (SMILES): CC(C)[C@H](CC(=O)N(CCOc1ccccc1)C(C)C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: LJVRRFUILQOGFE-HKUYNNGSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 420.51, ALogP 2.12, HBA 5, HBD 2, PSA 113.01, QED 0.47
Compound (SMILES): CC(C)[C@H](CC(=O)N(CCOc1ccccc1)CCC(=O)O)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: FOUKTLCDFRLOOW-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.49, ALogP 1.19, HBA 6, HBD 3, PSA 150.31, QED 0.34
Compound (SMILES): CC(C)[C@H](CC(=O)N1CCCC(Oc2ccccc2)C1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: QHPJLPSKZQMNHC-NMBLWERJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.49, ALogP 1.88, HBA 5, HBD 2, PSA 113.01, QED 0.56
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC=CC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: JJLFUNORNMJNSV-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 491.54, ALogP 4.04, HBA 6, HBD 0, PSA 64.31, QED 0.51
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: LYLOTRWTWRZUPT-KEVKATSASA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53611
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 582.63, ALogP 7.05, HBA 4, HBD 1, PSA 74.68, QED 0.27
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCCCCC
InChIKey: MJRKHVMXRAMMBR-GIFPIDKJSA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53611
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 624.71, ALogP 8.23, HBA 4, HBD 1, PSA 74.68, QED 0.2
Compound (SMILES): CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: UWSXSJLOHCMVLE-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 547.01, ALogP 3.1, HBA 6, HBD 2, PSA 117.58, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CCO)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: PKDZWYCTNYITJK-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 498.94, ALogP 2.75, HBA 6, HBD 3, PSA 103.67, QED 0.46
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: BLKBFPYTYGGLMG-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.93, ALogP 3.52, HBA 6, HBD 2, PSA 109.74, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: PCHDXSCYYBAWGH-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 518.92, ALogP 4.02, HBA 5, HBD 2, PSA 83.44, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCC34CC5CC(CC(C5)C3)C4)c2s1
InChIKey: CXGKZTBPGHOGHE-JUFNAOHJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 374.51, ALogP 3.13, HBA 5, HBD 4, PSA 85.35, QED 0.65
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3)c2s1
InChIKey: GWTZHGSOVZFFPA-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 330.41, ALogP 2.16, HBA 5, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: SLNOTSHFPJYLEY-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 397.46, ALogP 3.08, HBA 7, HBD 4, PSA 111.38, QED 0.4
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCc3ccccc3)c2s1
InChIKey: FCMXOBKPGZCHAZ-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.44, ALogP 2.55, HBA 5, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CC(C)(Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: GTTZQULJQRNNER-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 358.46, ALogP 2.94, HBA 5, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: WUTIBZPSZGYSGD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human alpha2A receptor after 60 mins
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.58, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NADZGFHXOOQKNN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human alpha2A receptor after 60 mins
Measurement: Ki = 8.53 nM (pChEMBL 8.069999694824219)
Descriptors: MW 467.64, ALogP 4.12, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: GNQMAWAOPDTCCX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human alpha2A receptor after 60 mins
Measurement: Ki = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 445.61, ALogP 4.96, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WEXLHWFGOZCTNY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK912 from human alpha2A receptor after 60 mins
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 481.66, ALogP 4.51, HBA 5, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): CC(C)[C@H](CC(=O)NCCNc1cccc(Cl)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: RWWJWXSUNCUWBU-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 411.89, ALogP 1.69, HBA 5, HBD 4, PSA 124.6, QED 0.31
Compound (SMILES): CC(C)[C@H](CC(=O)N1CCN(c2ccccc2)CC1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: RLTMXFUHUPRYDG-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 403.48, ALogP 1.16, HBA 5, HBD 2, PSA 107.02, QED 0.6
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: SZOLXGQNVDIICQ-ICSRJNTNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.49, ALogP 2.32, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: UVMXVPMJXVGFOO-RDJZCZTQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.46, ALogP 1.65, HBA 4, HBD 4, PSA 128.36, QED 0.43
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccc(F)cc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: VGFJRCPXGNOGEI-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.45, ALogP 1.79, HBA 4, HBD 4, PSA 128.36, QED 0.41
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
InChIKey: HLCDNLNLQNYZTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of Rad3-related (ATR) protein-mediated p53 phosphorylation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.85, ALogP 5.66, HBA 4, HBD 3, PSA 96.3, QED 0.11
Compound (SMILES): NC1=NC(c2cccs2)Nc2cccc(F)c21
InChIKey: OGKZGPSVQKXXOY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.3, ALogP 2.72, HBA 4, HBD 2, PSA 50.41, QED 0.81
Compound (SMILES): NC1=NC(CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c21
InChIKey: BOAUWUUBSXECNL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 320.3, ALogP 1.83, HBA 5, HBD 3, PSA 92.65, QED 0.8
Compound (SMILES): CCC[C@@H]1[C@@H](Sc2ccc(OC)cc2)[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: FYOAZLOQQVMCPT-LGTXBLIGSA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53611
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 604.59, ALogP 6.54, HBA 5, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: GWQQDXPHZADBHB-SFTDATJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 496.97, ALogP 4.16, HBA 5, HBD 2, PSA 83.44, QED 0.54
Compound (SMILES): NS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: GYWPDZGVFZEVMA-ROUUACIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.97, ALogP 1.96, HBA 6, HBD 3, PSA 143.6, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: TYMJFUUUNPEDQB-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 536.91, ALogP 4.32, HBA 5, HBD 2, PSA 83.44, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: YNHIMLRFSLZDLJ-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 600.98, ALogP 3.65, HBA 6, HBD 2, PSA 117.58, QED 0.4
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JJPXEFKUBDVJJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.89, ALogP 5.82, HBA 4, HBD 1, PSA 77.17, QED 0.29
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCCc4ccccc43)c2s1
InChIKey: VFSCBASJPGZOGO-ZBFHGGJFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 356.45, ALogP 3, HBA 5, HBD 4, PSA 85.35, QED 0.58