lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MJXRFYGHQMVCGG-PECUCFMDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Antagonist activity at rat alpha2beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1580.78
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TTXJJFWWNDJDNR-CZRUWHASSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Negative allosteric modulation activity at human GABAA alpha4beta3gamma2 stably expressed in HEK cells by patch clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.63, ALogP 7.37, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIKey: DOCUUNQBCZHNKR-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 367.47, ALogP 3.48, HBA 4, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MJXRFYGHQMVCGG-PECUCFMDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1580.78
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-UXBLZVDNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Selectivity interaction (Radiometric kinase assay ) EUB0000090b CDK7
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TTXJJFWWNDJDNR-CZRUWHASSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Negative allosteric modulation activity at human GABAA alpha5beta3gamma2 stably expressed in HEK cells by patch clamp method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 382.63, ALogP 7.37, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MJXRFYGHQMVCGG-PECUCFMDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1580.78
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-INIZCTEOSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-UXBLZVDNSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Selectivity interaction (Radiometric kinase assay ) EUB0000090b CDK9
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-MRXNPFEDSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MJXRFYGHQMVCGG-PECUCFMDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1580.78
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-INIZCTEOSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-UXBLZVDNSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Selectivity interaction (Radiometric kinase assay ) EUB0000090b CDK12
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-MRXNPFEDSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MJXRFYGHQMVCGG-PECUCFMDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1580.78
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TTXJJFWWNDJDNR-CZRUWHASSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Negative allosteric modulation activity at human GABAA alpha3beta3gamma2 stably expressed in HEK cells by whole cell patch clamp method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 382.63, ALogP 7.37, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TTXJJFWWNDJDNR-CZRUWHASSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Negative allosteric modulation activity at human GABAA alpha4beta3gamma2 stably expressed in HEK cells by patch clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.63, ALogP 7.37, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-UXBLZVDNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Selectivity interaction (Radiometric kinase assay ) EUB0000090b CDK7
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TTXJJFWWNDJDNR-CZRUWHASSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Negative allosteric modulation activity at human GABAA alpha5beta3gamma2 stably expressed in HEK cells by patch clamp method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 382.63, ALogP 7.37, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-INIZCTEOSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-MRXNPFEDSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)B(O)O)c1cnccn1
InChIKey: ILENEQWIGPQYCQ-QUCCMNQESA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.26
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: MEJOWRJWDWAODC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.27, ALogP 3.71, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCNC(=O)C3CCN(C)CC3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: GKKMASWBFXJDID-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 555.1, ALogP 3.18, HBA 6, HBD 3, PSA 93.94, QED 0.39
Compound (SMILES): CN1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(-c5cn[nH]c5)cc4)C4CC4)C3)c2)CC1
InChIKey: JIFFGIIUXPQXHP-HHHXNRCGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 584.77, ALogP 4.42, HBA 6, HBD 1, PSA 85.01, QED 0.4
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2C2CC2)c1
InChIKey: VNNFXDOLXJBWHG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.31, ALogP 4.86, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C#CCNC1CCc2c(SCc3cccc(Br)c3)cccc21
InChIKey: FROGWJNXHRLJNT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.33, ALogP 4.95, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C[C@H]1C(C)C
InChIKey: SPBKMFRRRPAMNS-XFTNXAEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 529.86, ALogP 5.63, HBA 3, HBD 3, PSA 72.69, QED 0.31
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)NCCCCCC(=O)NO)[C@@H]3C
InChIKey: XFDQBALCHMQKAG-ZTJPGUIGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 738.89, ALogP 7.34, HBA 9, HBD 5, PSA 188.39, QED 0.05
Compound (SMILES): CCOC(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: RKGJJTSZXIWJEW-MDZDMXLPSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 303.36, ALogP 4.48, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1OCc1cc(F)cc(C(=O)O)c1
InChIKey: HUXMNJNMFNWBAW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 328.26, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(C)c(=O)oc3c2)CCCCC1
InChIKey: YNHXMEGHRZKETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.45, ALogP 5.5, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)NO)cc3s2)c(Cl)c1Cl
InChIKey: DSRDRGMPVRBOFT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.23, ALogP 3.61, HBA 5, HBD 4, PSA 107.11, QED 0.41
Compound (SMILES): C=C(C/C=C/C(C)(C)O)[C@H](O)CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIKey: YDVDSPVYVIVBCE-BWACUYKTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 10 mins by absorbance based analysis
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.49, ALogP 3.98, HBA 5, HBD 4, PSA 107.22, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3cc(Cl)cc(Cl)c3)cccc21
InChIKey: ZJLRDXQXCGGYEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.47, ALogP 4.94, HBA 6, HBD 2, PSA 72.36, QED 0.28
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C3CC3)cc2Cl)c1
InChIKey: VIVWUXOULJIYTB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.76, ALogP 4.49, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CCC1=NN(c2ccccc2)C(=O)C1Cc1ccccc1
InChIKey: KQSNEUSVKYDZLJ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 24870 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.36, ALogP 3.66, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(Oc1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RGBWKRQKGURHQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 328.42, ALogP 1.74, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C(=O)NCC3CCCCN3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: IEZVLYXQGZOBOQ-GEVKEYJPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 591.76, ALogP 4.09, HBA 7, HBD 2, PSA 104.6, QED 0.4
Compound (SMILES): Cc1ccc(-c2cc(Nc3ccnc4cc(-c5cnn(CCN(C)C)c5)ccc34)ccn2)cc1
InChIKey: GMERNMUWARHNNT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 448.57, ALogP 5.77, HBA 6, HBD 1, PSA 58.87, QED 0.34
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3cc(F)c4[nH]ccc4c3)CC2)cc1
InChIKey: WHZXATRHAOJCNJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.45, ALogP 2.9, HBA 3, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4ccn(-c5ccccc5)n4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: SCTDUSCQCONYQU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 469.54, ALogP 4.86, HBA 7, HBD 0, PSA 75.35, QED 0.42
Compound (SMILES): O=C1NCc2ccsc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: KOTRESBCCTWXHF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 423.47, ALogP 2.03, HBA 7, HBD 2, PSA 78.32, QED 0.78
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)C1=O
InChIKey: NFVGDTYSQSBSNL-KBBYKZSPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1123.32
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)Cc3ccccc3)ccc12
InChIKey: WPNPSAJYTAPCRP-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 294.35, ALogP 4.11, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCC2)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: IZKBWITUPHZHHY-FERBBOLQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 484.6, ALogP 3.74, HBA 7, HBD 2, PSA 105.92, QED 0.5
Compound (SMILES): O=c1c(Cc2ccccc2)n[nH]c(=S)n1/N=C/c1cc2ccccc2nc1O
InChIKey: OGLWEROZDOLMJL-CIAFOILYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.44, ALogP 3.03, HBA 7, HBD 2, PSA 96.16, QED 0.41
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1Cl
InChIKey: DAIZHHMPKTVVJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 483.88, ALogP 4.28, HBA 7, HBD 2, PSA 106.85, QED 0.54
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)NCc1ccco1
InChIKey: MXJKFBVDXOPXFJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.43, ALogP 3.9, HBA 6, HBD 2, PSA 110.89, QED 0.43
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cc(CCO)on3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: POBSOFFHLDUCGW-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 520.47, ALogP 5.51, HBA 7, HBD 2, PSA 114.27, QED 0.29
Compound (SMILES): Cc1cc(CNC(=O)c2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: AAMZULUEZPUVKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 < 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.27, ALogP 3.73, HBA 5, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NCCCc3ccccn3)ncc2Cl)c1
InChIKey: GBOGQWVPHDQWBO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.83, ALogP 5.33, HBA 5, HBD 2, PSA 62.73, QED 0.52
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UROMBZCTDPBWBN-JADPXGFTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 10.06 nM (pChEMBL 8)
Descriptors: MW 541.82, ALogP 8.07, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): Clc1ccc(OC2CC3CCC(C2)N3)cc1
InChIKey: NUQHQIXAXZDZPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human wild type SERT expressed in COS7 cells assessed as inhibition of [3H]5HT uptake measured for 40 hrs by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 237.73, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(CC)c(=O)oc3c2)CCCCC1
InChIKey: SRYPTCIVSHGNCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.48, ALogP 5.76, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCO)CN2)c1O
InChIKey: TVZBVRPQPBYWDJ-UONOGXRCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 400.9, ALogP 1.87, HBA 6, HBD 4, PSA 100.05, QED 0.45
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)C)cc1OC
InChIKey: RVEFPHKFXBBFEJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 434.54, ALogP 5.23, HBA 7, HBD 1, PSA 73.82, QED 0.41
Compound (SMILES): COc1ccc(C2C3Cc4ccccc4C3=NN2c2ccc(C(=O)O)cc2)cc1
InChIKey: NVGIVWVPYIHYTB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 384.44, ALogP 4.53, HBA 4, HBD 1, PSA 62.13, QED 0.72
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=Cc1ccc(-c2cn(-c3ccccc3)nn2)cc1
InChIKey: TUBOFXMYNCGRBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 expressed in Baculovirus expression system using ADP-Glo as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 99670 nM (pChEMBL 4)
Descriptors: MW 382.4, ALogP 4.57, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: YLUAUDRMSFJFJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 372.81, ALogP 3.81, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): O=C(NC[C@H](O)C(F)(F)F)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: MCKCXAYMQCMUKK-FQEVSTJZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 495.42, ALogP 4.44, HBA 4, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccncc3)CC2)N1
InChIKey: DGIMZKKLEFNVTA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.35, ALogP -0.28, HBA 5, HBD 2, PSA 94.64, QED 0.74
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H]7CCC[C@@H](NC(=O)OC)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIKey: PYADIRWBEZFPNH-SXGOMXFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 794.91, ALogP 5.47, HBA 10, HBD 4, PSA 193.1, QED 0.17
Compound (SMILES): Cc1nc2ccc(NCc3c(O)cccc3F)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: JQAMZKOVSFLGMS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 433.87, ALogP 5.36, HBA 6, HBD 2, PSA 75.34, QED 0.4
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cccnc1
InChIKey: BMWGQEHHERBQFU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 712.33, ALogP 6.3, HBA 8, HBD 3, PSA 99.19, QED 0.12
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: YURSHBWNQHDYDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.06, ALogP 5.52, HBA 6, HBD 1, PSA 86.35, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccccc32)cc1
InChIKey: MQXHVDRLLDPMQG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 296.37, ALogP 3.15, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUZQMRRXRBMKDI-OWXRPFKXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 733.83, ALogP -1, HBA 10, HBD 9, PSA 260.05, QED 0.06
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(SC)n(CCN(C)C)c3-c3ccc(F)cc3)cc2)ccn1
InChIKey: IGMUGSAQSSLQGX-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 548.64, ALogP 4.77, HBA 8, HBD 2, PSA 101.38, QED 0.28
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cn2)nc2c1ccn2COCC[Si](C)(C)C
InChIKey: HKUOWFWNZNKVCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 511.66
Compound (SMILES): CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1cc(OCCCCCCCCCCCCOc2ccc4c(c2)-c2c(c5c(n2CCc2ccccc2)CC(C)CC5=O)C4=O)ccc1C3=O
InChIKey: VRDZGRIXWNAYGL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 909.18, ALogP 13.09, HBA 8, HBD 0, PSA 96.6, QED 0.07
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)c([C@@H](C)c2cccc(Cl)c2)o1
InChIKey: LNEWRSWJHHBOEF-RCBQFDQVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 404.89, ALogP 3.48, HBA 4, HBD 3, PSA 91.57, QED 0.71
Compound (SMILES): CCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.Cl
InChIKey: USOWJIGJTLUZGC-SWSMCDPZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 428.46, ALogP 3.86, HBA 4, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCCc2ccccc2C1
InChIKey: IGCMZDAOWJBAOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 532.04, ALogP 4.32, HBA 6, HBD 1, PSA 87.66, QED 0.53
Compound (SMILES): CC(C)C1OC(=O)N(C2CCCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: FNNBYMQBPOKSSI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.44, ALogP 5.19, HBA 6, HBD 2, PSA 87.58, QED 0.66
Compound (SMILES): Cn1c(SCCCCCC(=O)O)nnc1-c1ccncc1
InChIKey: MZSBUEFOZQDGFE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.39, ALogP 2.61, HBA 6, HBD 1, PSA 80.9, QED 0.6
Compound (SMILES): Cn1c(Cc2nn(CCC=O)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: OOPJYDONKJPGOM-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 615.59, ALogP 6.08, HBA 9, HBD 1, PSA 111.77, QED 0.1
Compound (SMILES): Cc1cc(Cc2cccc(C(F)(F)F)c2)cc(N2CCc3c(C(N)=O)cccc32)n1
InChIKey: HRJAZJUPIXWYMM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 411.43, ALogP 4.79, HBA 3, HBD 1, PSA 59.22, QED 0.67
Compound (SMILES): Oc1cccc(CN(CCCN2CCCCC2)CC2(c3ccccc3F)CCCC2)c1Cl
InChIKey: GTHKBFBEXPDXBA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.05, ALogP 6.37, HBA 3, HBD 1, PSA 26.71, QED 0.47
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1CSCC2
InChIKey: IIUDEWMWRABUHW-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.53, ALogP 5.22, HBA 8, HBD 1, PSA 107.51, QED 0.54
Compound (SMILES): Cc1nccc(N2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3[C@H]3C[C@H]32)n1
InChIKey: LFUQDGXYCFAOST-TZIWHRDSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 400.46, ALogP 4.35, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1csc(C2CC2)n1
InChIKey: SLISOYBFTLKCBT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.57, ALogP 3.89, HBA 9, HBD 2, PSA 89.66, QED 0.48
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: NXZPEGDMGQFGRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 540.49, ALogP 4.55, HBA 7, HBD 3, PSA 114.45, QED 0.35
Compound (SMILES): COc1ccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCN(C6COC6)C5)cc34)cn2)cc1
InChIKey: HXMXYFUYRVGKEH-MRXNPFEDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 464.96, ALogP 3.96, HBA 7, HBD 2, PSA 80.23, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JLVMVIJUPWAGFT-UNTRRXIQSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1321.53
Compound (SMILES): O=C(O)[C@@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1
InChIKey: VRRCPFLCTYGJSX-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 491.57, ALogP 3.83, HBA 7, HBD 1, PSA 92.2, QED 0.58
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccc(Cl)cc2)CCP1(=O)O
InChIKey: VPMVFZPVAJMUAF-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 374.81, ALogP 2.38, HBA 4, HBD 3, PSA 103.86, QED 0.5
Compound (SMILES): CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: SVKJVNNCLVHGOA-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.46, ALogP 4, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): CCOc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: FSPRSLKDBVOOEP-YSMPRRRNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.56, ALogP 6.14, HBA 6, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3ccc(N4CCOCC4)cc3)ccc2[nH]1
InChIKey: VCKQAHTVXICRBA-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 418.54, ALogP 3.4, HBA 4, HBD 3, PSA 69.39, QED 0.59
Compound (SMILES): O=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCCB(O)O
InChIKey: VBPNHDTYMXWDKU-OOZYFLPDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 228.06
Compound (SMILES): Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc(NCc2cccc(B(O)O)c2)c2ccccc2n1
InChIKey: RTVRHKUAWBZEPT-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 517.35
Compound (SMILES): Cc1ccccc1-c1nc(CCC(=O)O)oc1-c1ccccc1
InChIKey: YIOUFJSYAYBQKR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): Brc1cnc2[nH]nc(-c3ccsc3)c2c1
InChIKey: JGDIZGIXBXKFNL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 280.15, ALogP 3.45, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CC(C)C(=O)N1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
InChIKey: OLRQRZVJWIGRBF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 971.12, ALogP 9.49, HBA 11, HBD 3, PSA 183.11, QED 0.07