lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5F)c4)CC3)cccc2n1
InChIKey: GNTZXLNPMXATFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N)c4)CC3)cccc2n1
InChIKey: CXPIOUOGSWEOAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 346.48, ALogP 3.49, HBA 4, HBD 1, PSA 45.39, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: XKHJTHWUWGJDOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5-HT6 receptor by radioligand displacement assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.57, ALogP 3.28, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5cccc(F)c5)c4)CC3)cccc2n1
InChIKey: FQIVPUNKUNABAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccc(F)cc5)c4)CC3)cccc2n1
InChIKey: LMTQZFXYMFRKKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): CCOC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: KJVMAQQFBLAGOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 418.54, ALogP 4.48, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CC(=O)N(C)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: YUTQNVDHIPEDLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 402.54, ALogP 3.89, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1
InChIKey: ANGUXJDGJCHGOG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Inhibition of rat adrenergic Alpha-1B receptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.54, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCCNC5=O)c4)CC3)cccc2n1
InChIKey: BCEHGFDIYZMEPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 429.57, ALogP 3.83, HBA 4, HBD 1, PSA 51.71, QED 0.67
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1
InChIKey: ZGKITGMYHCRUFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human recombinant 5-HT2C receptor by radioligand displacement assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCCOC5=O)c4)CC3)cccc2n1
InChIKey: DSVNWBCSOKKCGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 430.55, ALogP 4.25, HBA 5, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5C(=O)CCC5=O)c4)CC3)cccc2n1
InChIKey: LONJUKJJLPCGGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 428.54, ALogP 3.56, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-n5cccn5)c4)CC3)cccc2n1
InChIKey: SIMNKURLSFAWDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5-HT6 receptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: RHBGIYVTIXQCKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 452.62, ALogP 4.06, HBA 5, HBD 1, PSA 65.54, QED 0.56
Compound (SMILES): C=C1/C=C(\C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1
InChIKey: LCMZUWGOWDQRBC-WGUQXDEUSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Reversible inhibition of Candida albicans inositol phosphorylceramide synthase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 378.51, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.74
Compound (SMILES): CCCCCCCCCC[C@H](C)[C@@H](O)[C@@H](C)/C=C(C)/C=C(\C)C(=O)[C@H](C)/C=C(\C)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)O
InChIKey: MCNCNVGBSVXONP-PUJVZGPTSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Inhibition of Candida albicans inositol phosphorylceramide synthase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 596.8, ALogP 4.9, HBA 8, HBD 5, PSA 161.59, QED 0.05
Compound (SMILES): CCCCCCCCC(=O)N(C)C(C(=O)O[C@@H](C(=O)N(C)CCc1ccc(OC)c(OC)c1)c1ccccc1)C(C)(C)O
InChIKey: WMUICNXYIWFERY-PBBFAOSKSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Inhibition of Candida albicans ATCC 38247 inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 598.78, ALogP 5.34, HBA 7, HBD 1, PSA 105.61, QED 0.18
Compound (SMILES): COc1ccc(CCN(C)C(=O)[C@H](OC(=O)C(N(C)C(=O)CCCCCc2ccccc2)C(C)(C)O)c2ccccc2)cc1OC
InChIKey: HFJLCZURLFCCFE-BONSOQDYSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Inhibition of Candida albicans ATCC 38247 inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 632.8, ALogP 5.39, HBA 7, HBD 1, PSA 105.61, QED 0.16
Compound (SMILES): CCCC(CCC)C(=O)N(C)C(C(=O)O[C@@H](C(=O)N(C)CCc1ccc(OC)c(OC)c1)c1ccccc1)C(C)(C)O
InChIKey: UJNHHDVSKDUIRL-FICMROCWSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Inhibition of Candida albicans ATCC 38247 inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 584.75, ALogP 4.8, HBA 7, HBD 1, PSA 105.61, QED 0.28
Compound (SMILES): O=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1ccc2nsnc2c1
InChIKey: JAWWTEWTINNUOD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human alphaVbeta3 receptor expressed in african green monkey Vero E6 cells assessed as inhibition of SNV infection in cells by immunofluorescent assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.59, ALogP 2.96, HBA 7, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNPOXVZMRSDIJD-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 500.2, ALogP 5.81, HBA 3, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: NOBGQGXPNOIMQT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 405.47, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: SBUNWTUXZOCIGZ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 532.02, ALogP 7.27, HBA 3, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
InChIKey: CAMDRFWOLFHQIP-OSCMDDFCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 2653.12
Compound (SMILES): C=CCCCC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NDMBUFLQTKAVAG-NHZPUAATSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2751.23
Compound (SMILES): C=CCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JJPPLQLWFJVQNB-JJJYEQFUSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QOJSHLKQPDCKKD-AYBOUNJZSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2703.18
Compound (SMILES): C=CCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UFFHVSSSJFVUBE-JJJYEQFUSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2722.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: IOBTYJASLRTPNO-FDADZZOCSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding affinity to purified elF4E
Measurement: Kd < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 2241.68
Compound (SMILES): CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1
InChIKey: MIWWSGDADVMLTG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably overexpressed in HEK293 cells incubated for 30 mins by FLIPR assay
Measurement: IC50 ~ 10700 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 279.32, ALogP 2.63, HBA 6, HBD 0, PSA 70.19, QED 0.48
Compound (SMILES): O=c1c(/C=N/Cc2ccco2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1
InChIKey: MCVUVXZGPCCVIY-DHRITJCHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human alphaVbeta3 receptor expressed in african green monkey Vero E6 cells assessed as inhibition of SNV infection in cells by immunofluorescent assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481, ALogP 5.93, HBA 7, HBD 1, PSA 76.18, QED 0.23
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1Oc1ccc(N2CCN(C)CC2)cc1)c1ccccc1
InChIKey: VJHJFXLNIQUNTR-SGNYCRIWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Chymase
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 498.63, ALogP 4.32, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CCOC(=O)/C=C1\[C@@H](C(C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: MCGJTYKTHYDJNH-QMUCXUOUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 735.95
Compound (SMILES): CCOc1ccccc1C[C@@H]1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIKey: JMLCERQHDFMHKR-DLFZDVPBSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Chymase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 550.61, ALogP 5.69, HBA 5, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)on1
InChIKey: KSFDHAWWRWUGAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.37, ALogP 5.44, HBA 4, HBD 1, PSA 67.49, QED 0.62
Compound (SMILES): CC1(C)CC[C@]2(COC(=O)CC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MBWAOVUFBNPKDU-LNBHZDOHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B expressed in Escherichia coli BL21 after 30 mins by spectrophotometry
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 526.76, ALogP 7.38, HBA 4, HBD 1, PSA 80.67, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YGVAXVNWXOKEQG-GUQDRXCYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B expressed in Escherichia coli BL21 after 30 mins by spectrophotometry
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 540.79, ALogP 7.77, HBA 4, HBD 1, PSA 80.67, QED 0.28
Compound (SMILES): CC1(C)CC[C@]2(COC(=O)CCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WGMAUSSPMJLUMF-PLRBHBQHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B expressed in Escherichia coli BL21 after 30 mins by spectrophotometry
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 554.81, ALogP 8.16, HBA 4, HBD 1, PSA 80.67, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(COC(=O)c3ccccc3C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HZQNBXLHLRDTSP-BLLRUCKUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B expressed in Escherichia coli BL21 after 30 mins by spectrophotometry
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 588.83, ALogP 8.91, HBA 4, HBD 1, PSA 80.67, QED 0.28
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cncn3)c1)=N2
InChIKey: ILOJIYYHDKPLLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.35, ALogP 4.06, HBA 5, HBD 1, PSA 72.17, QED 0.72
Compound (SMILES): Cc1nc(-c2cccc(C3=Nc4ccc(C(F)(F)F)cc4NC(=O)C3)c2)co1
InChIKey: YBDBHEPNADWURW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.35, ALogP 5.13, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): Cn1nccc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1
InChIKey: HCTPTSYQIAECHU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 384.36, ALogP 4.57, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3nncc3CO)c1)=N2
InChIKey: SPYAFLKKPXAWLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.38, ALogP 3.55, HBA 6, HBD 2, PSA 92.4, QED 0.68
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIKey: ZYGZDPKEZBLAHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: ZTMGYWMZJBHXBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.41, ALogP 5.85, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): CCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: CHTAULFZQPVWNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.44, ALogP 6.1, HBA 3, HBD 1, PSA 54.35, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C#N)c3)c1)=N2
InChIKey: GULBXBDWXRIUAY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.39, ALogP 5.41, HBA 4, HBD 1, PSA 78.14, QED 0.6
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(F)(F)F)c3)c1)=N2
InChIKey: ZAWQLPCJZRQVNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 463.38, ALogP 6.56, HBA 3, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C4CC4)c3)c1)=N2
InChIKey: SFWGKLOHOQDORO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.45, ALogP 6.42, HBA 3, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(C)C)c3)c1)=N2
InChIKey: OSKFHCGAJCHTQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.47, ALogP 6.66, HBA 3, HBD 1, PSA 54.35, QED 0.5
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C4CCCC4)c3)c1)=N2
InChIKey: DKJNQISCRXNASW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.5, ALogP 7.2, HBA 3, HBD 1, PSA 54.35, QED 0.45
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(-c4ccccc4)c3)c1)=N2
InChIKey: ZJBYTIPOBMMPBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 471.48, ALogP 7.21, HBA 3, HBD 1, PSA 54.35, QED 0.34
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(Cc4ccccc4)c3)c1)=N2
InChIKey: OXFVKTYMAXFNJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.51, ALogP 7.13, HBA 3, HBD 1, PSA 54.35, QED 0.33
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CO)c3)c1)=N2
InChIKey: XUPVYWSSTOVIOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.41, ALogP 5.03, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): COCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: PIGUWATYYUBANT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.44, ALogP 5.69, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(C)(C)O)c3)c1)=N2
InChIKey: MFJCYGFNJGDDOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.46, ALogP 5.77, HBA 4, HBD 2, PSA 74.58, QED 0.53
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CN(C)C)c3)c1)=N2
InChIKey: HBHBCZHIGCSBCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 452.48, ALogP 5.6, HBA 4, HBD 1, PSA 57.59, QED 0.56
Compound (SMILES): COc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: ZLHAIITXPMXIRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.41, ALogP 5.55, HBA 4, HBD 1, PSA 63.58, QED 0.6
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(-n4cccc4)c3)c1)=N2
InChIKey: RZTXVFIXUKTLLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 460.46, ALogP 6.33, HBA 4, HBD 1, PSA 59.28, QED 0.39
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(N4CCOCC4)c3)c1)=N2
InChIKey: YTZVLFYJEJQRLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.49, ALogP 5.38, HBA 5, HBD 1, PSA 66.82, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccccn3)c1)=N2
InChIKey: RXRQANIKVSTKDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnc3)c1)=N2
InChIKey: WLGXHFREMLNUDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): Nc1ccc(C#Cc2n[nH]c3ccccc23)cc1
InChIKey: AIAQIHMLOXYLOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46