lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(S(N)(=O)=O)c5)cc34)cn2)CC1
InChIKey: NBRYBRMEKHOPAM-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 480.55, ALogP 2.77, HBA 8, HBD 2, PSA 150.34, QED 0.46
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(S(=O)(=O)N(C)C)c5)cc34)cn2)CC1
InChIKey: IPVSKSGPMHYCIY-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 508.6, ALogP 3.37, HBA 8, HBD 1, PSA 127.56, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(N)c5)cc34)cn2)CC1
InChIKey: FQVJFULIWJSXIM-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.49, ALogP 3.71, HBA 7, HBD 2, PSA 116.2, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(N(C)C)c5)cc34)cn2)CC1
InChIKey: UHZICSPIFLEQHT-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.54, ALogP 4.19, HBA 7, HBD 1, PSA 93.42, QED 0.51
Compound (SMILES): COc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: JGGNOFDCJIHVTK-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 431.5, ALogP 4.13, HBA 7, HBD 1, PSA 99.41, QED 0.52
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: HJVXPUDBIZSBTO-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 589.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 564.66, ALogP 5.32, HBA 8, HBD 2, PSA 111.13, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: JXLQTKNDLMYWSD-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 3002 nM (pChEMBL 5.519999980926514)
Descriptors: MW 547.66, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2cccnc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XZFJCAFPBMJEOX-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 17224.7 nM (pChEMBL 4.760000228881836)
Descriptors: MW 547.66, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ncccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: IHTYXBYCVOIZGN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 8296.4 nM (pChEMBL 5.079999923706055)
Descriptors: MW 548.65, ALogP 3.97, HBA 10, HBD 2, PSA 136.91, QED 0.34
Compound (SMILES): CCN(CC)c1ncc(N(C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DFGIRJIXSZXHRL-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 17484.9 nM (pChEMBL 4.760000228881836)
Descriptors: MW 534.64, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.44
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(C)(=O)=O
InChIKey: GDLQGBLMGXDNRQ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 10594 nM (pChEMBL 4.96999979019165)
Descriptors: MW 558.66, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.37
Compound (SMILES): CCN(CC)c1ncc(N(CCc2ccccc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LPVTWENONSOHAO-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 2245.2 nM (pChEMBL 5.650000095367432)
Descriptors: MW 624.76, ALogP 4.03, HBA 9, HBD 2, PSA 145.27, QED 0.27
Compound (SMILES): CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SDRNIMLNYYTUKR-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 7221.1 nM (pChEMBL 5.139999866485596)
Descriptors: MW 562.69, ALogP 3.2, HBA 9, HBD 2, PSA 145.27, QED 0.4
Compound (SMILES): CCN(CC)c1ncc(N(C2CCCC2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJURHSUDCZMQEN-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 18565.9 nM (pChEMBL 4.730000019073486)
Descriptors: MW 588.73, ALogP 3.73, HBA 9, HBD 2, PSA 145.27, QED 0.38
Compound (SMILES): CCN(CC)c1ncc(N(c2cccc(F)c2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: BHTTYKCJLSWMIU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 23388.7 nM (pChEMBL 4.630000114440918)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccc(F)cc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UUKFUQHXVFPZRA-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 9547.7 nM (pChEMBL 5.019999980926514)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KAUWYEHHOMTVRN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 61681.2 nM (pChEMBL 4.210000038146973)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2cccnc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJHIRAKOONSSEL-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 3499 nM (pChEMBL 5.460000038146973)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2ccncc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WRBJBMNRRSCTTO-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 2545.2 nM (pChEMBL 5.590000152587891)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2ncccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SSWUDBNXURSBGV-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 3684 nM (pChEMBL 5.429999828338623)
Descriptors: MW 598.69, ALogP 2.91, HBA 11, HBD 2, PSA 171.05, QED 0.31
Compound (SMILES): CCNc1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: YKUCCSWXXBJAOL-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 4822.2 nM (pChEMBL 5.320000171661377)
Descriptors: MW 534.64, ALogP 2.79, HBA 9, HBD 3, PSA 154.06, QED 0.39
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ULLBYKJYFPYRLS-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 267.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 566.58, ALogP 3.94, HBA 8, HBD 2, PSA 128.2, QED 0.42
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XUKXBXMAAGAYNG-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 822.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 512.61, ALogP 3.4, HBA 8, HBD 2, PSA 128.2, QED 0.47
Compound (SMILES): COCCOc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: WZHFPPZBWCUHPB-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 475.55, ALogP 4.15, HBA 8, HBD 1, PSA 108.64, QED 0.4
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(OC(F)(F)F)c5)cc34)cn2)CC1
InChIKey: ALKXEXMOHJKHON-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 485.47, ALogP 5.02, HBA 7, HBD 1, PSA 99.41, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5)cc34)cn2)CC1
InChIKey: YDPOUAGEIQPNFW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.47, ALogP 4.12, HBA 6, HBD 1, PSA 90.18, QED 0.56
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccnc5)cc34)cn2)CC1
InChIKey: KSTJUKWFMNVLEG-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.46, ALogP 3.52, HBA 7, HBD 1, PSA 103.07, QED 0.56
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5=CCNCC5)cc34)cn2)CC1
InChIKey: DBLRPUYTBFIYCV-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.49, ALogP 2.83, HBA 7, HBD 2, PSA 102.21, QED 0.69
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5=CCCCC5)cc34)cn2)CC1
InChIKey: NOINHGBAXKOKQW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.5, ALogP 4.41, HBA 6, HBD 1, PSA 90.18, QED 0.7
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5CCCCC5)cc34)cn2)CC1
InChIKey: JMWLMRFTIKZMEL-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.52, ALogP 4.5, HBA 6, HBD 1, PSA 90.18, QED 0.69
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5=CCCC5)cc34)cn2)CC1
InChIKey: OFPAWSVSFCOFFP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.48, ALogP 4.02, HBA 6, HBD 1, PSA 90.18, QED 0.73
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5CCCC5)cc34)cn2)CC1
InChIKey: HPICROCBVWXEME-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.49, ALogP 4.11, HBA 6, HBD 1, PSA 90.18, QED 0.72
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccsc5)cc34)cn2)CC1
InChIKey: MBDDGSKUZPVINA-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.5, ALogP 4.19, HBA 7, HBD 1, PSA 90.18, QED 0.55
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: NORNHGBBAOYKDO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.46, ALogP 2.86, HBA 8, HBD 1, PSA 108, QED 0.56
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cnco5)cc34)cn2)CC1
InChIKey: XTEHQKIKMZYYEO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.42, ALogP 3.11, HBA 8, HBD 1, PSA 116.21, QED 0.57
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LTQGACDEOSCTBA-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1290.7 nM (pChEMBL 5.889999866485596)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccc(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ROZGMDLHPFOJJF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 655.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DLBRECLYCZAQOF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 330.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: HUPHLMZTLJGDRG-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 2384.5 nM (pChEMBL 5.619999885559082)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccsc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KGDZUGSBEBVXKQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1789.8 nM (pChEMBL 5.75)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccoc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LCKQLWMWSSFPLR-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 296.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 564.64, ALogP 4.28, HBA 9, HBD 2, PSA 141.34, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AZIOXOMBBGKKBJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 2019.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 581.7, ALogP 4.15, HBA 10, HBD 2, PSA 141.09, QED 0.32
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AYPFNJVNXTYWGK-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 164.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 575.67, ALogP 4.09, HBA 9, HBD 2, PSA 141.09, QED 0.32
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: OIIKLCMZNWWHNO-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1587.4 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.65, ALogP 3.53, HBA 8, HBD 2, PSA 131.44, QED 0.44
Compound (SMILES): CCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O
InChIKey: RROLERMMZPCBCQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1054.4 nM (pChEMBL 5.980000019073486)
Descriptors: MW 569.71, ALogP 4.31, HBA 8, HBD 2, PSA 131.44, QED 0.36
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ADRBWUVQHKFVMS-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1540.8 nM (pChEMBL 5.809999942779541)
Descriptors: MW 581.72, ALogP 4.46, HBA 8, HBD 2, PSA 131.44, QED 0.39
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ZVKDMVSDTFKHRE-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 234.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 583.69, ALogP 3.3, HBA 9, HBD 2, PSA 140.67, QED 0.4
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)Nc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SECAAPFNALWADD-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 3220.9 nM (pChEMBL 5.489999771118164)
Descriptors: MW 589.7, ALogP 5.08, HBA 8, HBD 3, PSA 140.23, QED 0.26
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: JVVBWVZYFIVRCL-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 7149.8 nM (pChEMBL 5.150000095367432)
Descriptors: MW 603.72, ALogP 4.76, HBA 8, HBD 3, PSA 140.23, QED 0.25
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)NCCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AWGJFTQNOSRFEP-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 5832 nM (pChEMBL 5.230000019073486)
Descriptors: MW 617.75, ALogP 4.8, HBA 8, HBD 3, PSA 140.23, QED 0.23
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WQRWVWWUVJMCFW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 7928 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.67, ALogP 2.81, HBA 9, HBD 2, PSA 145.27, QED 0.41
Compound (SMILES): CCN(CC)c1ncc(N(CC)S(=O)(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: NWAMIYLHUKLGAN-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 18553.9 nM (pChEMBL 4.730000019073486)
Descriptors: MW 577.71, ALogP 2.66, HBA 9, HBD 2, PSA 148.51, QED 0.36
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: CVZZJEQYHMVDOP-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 4549 nM (pChEMBL 5.340000152587891)
Descriptors: MW 564.66, ALogP 5.32, HBA 8, HBD 2, PSA 111.13, QED 0.3
Compound (SMILES): Cn1ccc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)c1
InChIKey: AIJPBJIZRIOPKP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 346.42, ALogP 4.69, HBA 6, HBD 1, PSA 69.87, QED 0.5
Compound (SMILES): Cn1cnc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)c1
InChIKey: SYLUFRPBHWHYDJ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.4, ALogP 4.09, HBA 7, HBD 1, PSA 82.76, QED 0.52
Compound (SMILES): Nc1ncc(-c2ccoc2)c2cc(-c3csc4cnccc34)oc12
InChIKey: DNUSNALEWBPUMU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 333.37, ALogP 4.95, HBA 6, HBD 1, PSA 78.08, QED 0.49
Compound (SMILES): Cc1ccc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)o1
InChIKey: ADYBSGCDEXSWMS-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.4, ALogP 5.26, HBA 6, HBD 1, PSA 78.08, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccsc2)c2cc(-c3csc4cnccc34)oc12
InChIKey: HASWSCWRIWXJMP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 349.44, ALogP 5.42, HBA 6, HBD 1, PSA 64.94, QED 0.46
Compound (SMILES): Cc1ccc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)s1
InChIKey: XEKAHYAPDGCRMP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.47, ALogP 5.72, HBA 6, HBD 1, PSA 64.94, QED 0.44
Compound (SMILES): Nc1ncc(-c2cscn2)c2cc(-c3csc4cnccc34)oc12
InChIKey: ZSKVIBRAZAUMMI-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.43, ALogP 4.81, HBA 7, HBD 1, PSA 77.83, QED 0.49
Compound (SMILES): Cc1ncc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)s1
InChIKey: FJPOGNAHCZFDQR-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.46, ALogP 5.12, HBA 7, HBD 1, PSA 77.83, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccccc2)c2cc(-c3csc4cnccc34)oc12
InChIKey: OOMMACURFJNITG-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.41, ALogP 5.35, HBA 5, HBD 1, PSA 64.94, QED 0.47
Compound (SMILES): Nc1ncc(-c2cccnc2)c2cc(-c3csc4cnccc34)oc12
InChIKey: QQHCHBYMQNWBLD-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 344.4, ALogP 4.75, HBA 6, HBD 1, PSA 77.83, QED 0.5
Compound (SMILES): Nc1ncc(C2=CCNCC2)c2cc(-c3csc4cnccc34)oc12
InChIKey: WMVBAGJBDHQPMK-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 348.43, ALogP 4.06, HBA 6, HBD 2, PSA 76.97, QED 0.57
Compound (SMILES): COCC#Cc1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: QNPWWHYUEAZALR-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.39, ALogP 3.68, HBA 6, HBD 1, PSA 74.17, QED 0.57
Compound (SMILES): Cc1nn(C)c(C)c1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: KQRHOCBFNKSFDP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 375.46, ALogP 4.7, HBA 7, HBD 1, PSA 82.76, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: ZIQQHOBPJRQYEL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.4, ALogP 5.49, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: FSXVXGIXJHYALR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.4, ALogP 4.61, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: BSHNBXWFTGFFHC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.84, ALogP 5.26, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: JKYYHANCMQDUCZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.85, ALogP 5.12, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: TVNJCCQHEJCRNN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.85, ALogP 5.44, HBA 3, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: HWFDNIKGXJLHGC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.4, ALogP 5.8, HBA 3, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: WMKOFHYQCJBOLA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.3, ALogP 5.55, HBA 3, HBD 2, PSA 58.95, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: FICICJIEUQQPMN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.84, ALogP 5.58, HBA 3, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIKey: IEKSMUSSYJUQMY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.32, ALogP 4.1, HBA 3, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1
InChIKey: XIBSQLDZAQEYFF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.25, ALogP 3.68, HBA 3, HBD 2, PSA 58.95, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccc(F)cc2)n1
InChIKey: PLBPWJZVBRBTHU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.31, ALogP 4.24, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccn2)n1
InChIKey: IOGLDPYKFHCNMC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP 3.5, HBA 4, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(Cc2ccccc2)n1
InChIKey: FRKCJYHCVRFZIW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.35, ALogP 4.16, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccncc2)n1
InChIKey: JKIMRYPNCLSUKU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP 3.5, HBA 4, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: QTXPHCHEMGIMJO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 5.46, HBA 3, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: WYIBZKHKGMRACH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 354.36, ALogP 4.67, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIKey: KAVXYMZAMUADJS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.38, ALogP 4.92, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: OVKLTZBQWAZPAV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.39, ALogP 5.06, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCCC2)nn1-c1ccccc1
InChIKey: NTHMQZNUIUQADR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 382.41, ALogP 5.45, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIKey: LETAEGQJLBXJDC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.29, ALogP 4.81, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: JSMYZOGJVLHMQJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/2 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.39, ALogP 4.75, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1
InChIKey: PZPIHPWBSGLFFH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.41, ALogP 4.7, HBA 3, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: ORNBSQGNYDYIMI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.83, ALogP 5.05, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: XLGSEAAABNTSNH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.37, ALogP 4.53, HBA 3, HBD 2, PSA 58.95, QED 0.74
Compound (SMILES): CSc1cccc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1
InChIKey: NNVDXVUCNSMWTQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.47, ALogP 5.12, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(-c2ccccc2)n1
InChIKey: WQMWCKSPAXFYMK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.39, ALogP 5.66, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(F)c2)n(-c2ccccc2)n1
InChIKey: XDFLKJCYHLTIAP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 338.39, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)c1
InChIKey: AMCGZCKPUGVFCK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 334.42, ALogP 4.95, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)cc1
InChIKey: GIQDBMXBTVQFQH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.42, ALogP 4.95, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: LMJZVXHSTCOPTC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.4, ALogP 5.47, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: WLIAKLNGIGCABX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.4, ALogP 4.59, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: ARUYFYQYUODUCQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.3, ALogP 5.22, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C3CC3)nn2Cc2ccccc2)cc1
InChIKey: XXUQKPFUJSKBFP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 346.43, ALogP 4.76, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: VOALTWTVGUDUMQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.4, ALogP 4.59, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIKey: NPMGQKKNNIBVNX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.84, ALogP 5.25, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1
InChIKey: XBTVLQYSJOIOPT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 368.87, ALogP 5.35, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1
InChIKey: YGPDZYXOJUDAIU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin)
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.42, ALogP 5.72, HBA 3, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(CC3CC3)nn2-c2ccccc2)c1
InChIKey: AQQAHAYQAJHXGR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.43, ALogP 4.78, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(Br)n2)cc1
InChIKey: QWVKYUBADGRWKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 333.18, ALogP 3.66, HBA 3, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(Cl)n2)cc1
InChIKey: RIDRDBNZFKGUJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.73, ALogP 3.55, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(CC)n2)cc1
InChIKey: XLHZZJXTKZUYOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 282.34, ALogP 3.46, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(NCCC)n2)cc1
InChIKey: IWRLVRNAJOHEDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 311.39, ALogP 3.72, HBA 4, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(NCCCC)n2)cc1
InChIKey: TZWDNLWDKGAPSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.41, ALogP 4.11, HBA 4, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Br)n2)cc1
InChIKey: JWXAGDZHVUFGEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 335.2, ALogP 3.89, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Cl)n2)cc1
InChIKey: CEQVYAIEPFSKTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.75, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cnccn2)cc1
InChIKey: MCXOPVZSCBGJIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 257.29, ALogP 2.52, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(CC)n2)cc1
InChIKey: ZRPCPXAMNCSNEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.36, ALogP 3.69, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: KCLASFAYDGGKQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 313.4, ALogP 3.94, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: CTTLXTMRNUHPKF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 327.43, ALogP 4.33, HBA 4, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): CCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: HRGWFHWZYASFAV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.46, ALogP 4.72, HBA 4, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: KGMOLCYKYDUXAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.48, ALogP 5.11, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccccc3)n2)cc1
InChIKey: KLPIXGQBMWTNER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 4.87, HBA 4, HBD 2, PSA 63.25, QED 0.64