lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnn(CCN2CCOCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: LARLBZSTMWGXMK-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.45, ALogP 2.98, HBA 8, HBD 2, PSA 122.99, QED 0.38
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: KRAZOLZZRSRPAE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 540.62, ALogP 4.84, HBA 8, HBD 2, PSA 107.73, QED 0.28
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: YGOKSIVHHLSPET-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 451.48, ALogP 3.58, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: XHPZRPHYLGZLTO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 526.59, ALogP 4.78, HBA 8, HBD 2, PSA 107.73, QED 0.3
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)no2)cn1
InChIKey: QHSKOAKVMQHGPS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 438.48, ALogP 3.25, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(=O)O)n1)c1ccc2c(c1)OCO2
InChIKey: SHCPBSMGQZIVTA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 508.53, ALogP 2.87, HBA 9, HBD 3, PSA 145.03, QED 0.35
Compound (SMILES): Brc1cncc(N2CCCNCCC2)c1
InChIKey: DGINADWRRXVFLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21
InChIKey: ZQAQMOMRTYIDJU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 466.49, ALogP 3.08, HBA 9, HBD 2, PSA 119.18, QED 0.49
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)n1
InChIKey: JRVUMBDCNCWNEP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 425.44, ALogP 3.26, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cn1
InChIKey: QCJUNYWAVPPVAY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 451.53, ALogP 3, HBA 8, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: XKXMEMPIHRKAQX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 538.07, ALogP 5.37, HBA 8, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIKey: GARROJJZLJSGSW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 480.59, ALogP 4.04, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): Clc1cncc(OC2CCCNC2)c1
InChIKey: CREADRXFMNTHBO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 212.68, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): COc1cncc(N2CCCNCCC2)c1
InChIKey: SHALYUZFJLUFSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 221.3, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): c1cncc(N2CCCNCCC2)c1
InChIKey: APYCQWZCHZQKRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 191.28, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Brc1ccc(N2CCCNCCC2)cn1
InChIKey: RKHOYJFLFFRBNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Clc1cncc(N2CCCNCCC2)c1
InChIKey: WLPPBIMGKKVATA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 225.72, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C=COc1cc(N2CCCNCCC2)cnc1Br
InChIKey: BCTMPICFFTZGMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 312.21, ALogP 2.56, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: OZDFESSMPXWZSP-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.31, ALogP 2.76, HBA 6, HBD 3, PSA 127.31, QED 0.52
Compound (SMILES): O=C(O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2
InChIKey: HSACVEKFGJAKFH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 416.43, ALogP 1.52, HBA 9, HBD 3, PSA 127.44, QED 0.49
Compound (SMILES): Cn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: MOMXOJMYNNYSSO-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 462.29, ALogP 2.89, HBA 6, HBD 3, PSA 121.52, QED 0.52
Compound (SMILES): CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: XYWVQRVWQOAUHV-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.34, ALogP 3.58, HBA 6, HBD 2, PSA 110.52, QED 0.5
Compound (SMILES): Cn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: NKMZFGYUMYFYSM-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.3, ALogP 3.78, HBA 6, HBD 2, PSA 110.52, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: WPRZWONATNXRPZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 525.03, ALogP 5.63, HBA 8, HBD 2, PSA 110.37, QED 0.27
Compound (SMILES): COC(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O
InChIKey: CWYRXMARIDXJHG-LBPRGKRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.35, ALogP 0.81, HBA 7, HBD 2, PSA 119.75, QED 0.78
Compound (SMILES): C=COc1cc(N2CCCNCC2)cnc1Br
InChIKey: FRXNJQHCVWNOGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 298.18, ALogP 2.17, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: YNRFHLYLCWXFFX-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.45, ALogP 2.38, HBA 7, HBD 2, PSA 119.75, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: HWDLYLCQKJBOBC-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.44, ALogP 1.98, HBA 7, HBD 2, PSA 119.75, QED 0.76
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)c2ccccc2)C(=O)O)cc1
InChIKey: HJPINCWGHNTPPE-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.47, ALogP 2.3, HBA 6, HBD 2, PSA 113.76, QED 0.59
Compound (SMILES): COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: URESEGUVVXUPCQ-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.46, ALogP 1.43, HBA 8, HBD 3, PSA 139.98, QED 0.57
Compound (SMILES): Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: SDQKXZWRNGVHOC-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.34, ALogP 2.55, HBA 7, HBD 3, PSA 130.75, QED 0.41
Compound (SMILES): Cn1ncc(OCCN2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: FUCBSFYEWUNIOP-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.45, ALogP 2.89, HBA 8, HBD 2, PSA 122.99, QED 0.38
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2
InChIKey: CTOPQASYIWIPDN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 512.59, ALogP 2.72, HBA 9, HBD 2, PSA 132.64, QED 0.44
Compound (SMILES): Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: AVPVBJWFJVXXIM-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.44, ALogP 4.89, HBA 6, HBD 2, PSA 110.52, QED 0.42
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)[nH]n1)c1ccc2c(c1)OCO2
InChIKey: CTHYLBXDQVAGEJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.5, ALogP 3.31, HBA 7, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1
InChIKey: GQJIQKLWZMQQGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.3, ALogP 3.88, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N2CCCCC2C)C(=O)O)cc1
InChIKey: JVMSOORAPUAHHJ-JRZJBTRGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.49, ALogP 2.04, HBA 6, HBD 2, PSA 113.76, QED 0.73
Compound (SMILES): Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YCYMAXCEGBEEOT-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.4, ALogP 3.78, HBA 6, HBD 2, PSA 104.53, QED 0.5
Compound (SMILES): Cn1ncc(N2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: OSQNFWWDIQJEHF-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.4, ALogP 3.02, HBA 7, HBD 2, PSA 113.76, QED 0.48
Compound (SMILES): Clc1cc(N2CCCNCC2)cnc1Br
InChIKey: WPYTXBRSQCLTAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Clc1ncc(N2CCCNCC2)cc1Br
InChIKey: CKEZLGKKMUHEMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(Cc3cc4cc(F)ccc4[nH]3)cc2c1
InChIKey: XWLZXIPGMIVWEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.33, ALogP 4.39, HBA 1, HBD 2, PSA 40.81, QED 0.58
Compound (SMILES): Oc1cc(N2CCCNCC2)cnc1I
InChIKey: HMSUQCBFNZLLMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.15, ALogP 1.19, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WYHTUAPAMDIATI-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.32, ALogP 3.19, HBA 6, HBD 2, PSA 110.52, QED 0.54
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCN2
InChIKey: AHZHHMWUUGETMN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 465.51, ALogP 2.8, HBA 9, HBD 3, PSA 119.76, QED 0.44
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIKey: QXAYHAXWXRCLTG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 479.54, ALogP 2.83, HBA 9, HBD 2, PSA 110.97, QED 0.48
Compound (SMILES): COc1cnnc(O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: LJSGBTCYWBYFTK-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.29, ALogP 3.59, HBA 6, HBD 3, PSA 121.64, QED 0.49
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2
InChIKey: QFUAOXPDMSSGEO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 494.55, ALogP 2.78, HBA 9, HBD 3, PSA 127.96, QED 0.37
Compound (SMILES): Brc1ccc(N2CCNCC2)cn1
InChIKey: OVRZSDRDBJDKBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 242.12, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CCO)C(=O)O)cc1
InChIKey: MIPYVVKAPSKISE-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.42, ALogP 0.09, HBA 7, HBD 3, PSA 133.99, QED 0.57
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CC(C)C)C(=O)O)cc1
InChIKey: OGQYVSYKUNIBGC-INIZCTEOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of binding of alpha-4-beta-7 integrin receptor expressed in human K562 cells to immobilized MAdCAM1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.48, ALogP 1.75, HBA 6, HBD 2, PSA 113.76, QED 0.68
Compound (SMILES): Cn1nc(C[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-SFHVURJKSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): CCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: NQIOUHXNYUMMLV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 506.6, ALogP 4.59, HBA 8, HBD 2, PSA 107.73, QED 0.37
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIKey: JTQSBYUBJLIDAK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 532.52, ALogP 4.35, HBA 8, HBD 2, PSA 107.73, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIKey: VUDQMHAFTAQNOM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-v-beta-3 integrin in 293 cells
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 438.48, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCCNC1=NCCCC1
InChIKey: MNSHWMCGPFNHKK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 2.89, HBA 8, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): CC(C)n1cnc2ccc3nc(C(=N)NCCN(C)C)sc3c2c1=O
InChIKey: QIYPQJHMRBXGMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.47, ALogP 2.06, HBA 7, HBD 2, PSA 86.9, QED 0.54
Compound (SMILES): C=COc1cncc(N2CCNCC2)c1
InChIKey: VBUZMQUXIQZALI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 205.26, ALogP 1.01, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): COc1cc(N2CCNCC2)cnc1Br
InChIKey: CHQFGLQUINKUJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 272.15, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): Clc1ncc(N2CCNCC2)cc1Br
InChIKey: SKKUGGANPAFLLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.56, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1ncc(N2CCNCC2)cc1Cl
InChIKey: HUWNZEJJGRGXTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 211.7, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): C/C=C\Oc1cncc(N2CCCNCC2)c1
InChIKey: GQUWFILFBVDMRP-WAPJZHGLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 233.31, ALogP 1.79, HBA 4, HBD 1, PSA 37.39, QED 0.81
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: KRAZOLZZRSRPAE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 540.62, ALogP 4.84, HBA 8, HBD 2, PSA 107.73, QED 0.28
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: YGOKSIVHHLSPET-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.48, ALogP 3.58, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: XHPZRPHYLGZLTO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 526.59, ALogP 4.78, HBA 8, HBD 2, PSA 107.73, QED 0.3
Compound (SMILES): Brc1cncc(N2CCCNCCC2)c1
InChIKey: DGINADWRRXVFLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21
InChIKey: ZQAQMOMRTYIDJU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 466.49, ALogP 3.08, HBA 9, HBD 2, PSA 119.18, QED 0.49
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)n1
InChIKey: JRVUMBDCNCWNEP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 425.44, ALogP 3.26, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: XKXMEMPIHRKAQX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.07, ALogP 5.37, HBA 8, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIKey: GARROJJZLJSGSW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 480.59, ALogP 4.04, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): Clc1cncc(OC2CCCNC2)c1
InChIKey: CREADRXFMNTHBO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 212.68, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): COc1cncc(N2CCCNCCC2)c1
InChIKey: SHALYUZFJLUFSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 221.3, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): c1cncc(N2CCCNCCC2)c1
InChIKey: APYCQWZCHZQKRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 191.28, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Brc1ccc(N2CCCNCCC2)cn1
InChIKey: RKHOYJFLFFRBNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Clc1cncc(N2CCCNCCC2)c1
InChIKey: WLPPBIMGKKVATA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 225.72, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C=COc1cc(N2CCCNCCC2)cnc1Br
InChIKey: BCTMPICFFTZGMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.21, ALogP 2.56, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): O=C(O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2
InChIKey: HSACVEKFGJAKFH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 416.43, ALogP 1.52, HBA 9, HBD 3, PSA 127.44, QED 0.49
Compound (SMILES): C=COc1cc(N2CCCNCC2)cnc1Br
InChIKey: FRXNJQHCVWNOGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.18, ALogP 2.17, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2
InChIKey: CTOPQASYIWIPDN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 512.59, ALogP 2.72, HBA 9, HBD 2, PSA 132.64, QED 0.44
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)[nH]n1)c1ccc2c(c1)OCO2
InChIKey: CTHYLBXDQVAGEJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 450.5, ALogP 3.31, HBA 7, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): Clc1cc(N2CCCNCC2)cnc1Br
InChIKey: WPYTXBRSQCLTAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Clc1ncc(N2CCCNCC2)cc1Br
InChIKey: CKEZLGKKMUHEMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Oc1cc(N2CCCNCC2)cnc1I
InChIKey: HMSUQCBFNZLLMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.15, ALogP 1.19, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIKey: QXAYHAXWXRCLTG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 479.54, ALogP 2.83, HBA 9, HBD 2, PSA 110.97, QED 0.48
Compound (SMILES): Brc1ccc(N2CCNCC2)cn1
InChIKey: OVRZSDRDBJDKBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.12, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): CCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: NQIOUHXNYUMMLV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.6, ALogP 4.59, HBA 8, HBD 2, PSA 107.73, QED 0.37
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIKey: JTQSBYUBJLIDAK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 532.52, ALogP 4.35, HBA 8, HBD 2, PSA 107.73, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIKey: VUDQMHAFTAQNOM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.48, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCCNC1=NCCCC1
InChIKey: MNSHWMCGPFNHKK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 442.52, ALogP 2.89, HBA 8, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: KRAZOLZZRSRPAE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 2108 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.62, ALogP 4.84, HBA 8, HBD 2, PSA 107.73, QED 0.28
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: YGOKSIVHHLSPET-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.48, ALogP 3.58, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: XHPZRPHYLGZLTO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 526.59, ALogP 4.78, HBA 8, HBD 2, PSA 107.73, QED 0.3
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21
InChIKey: ZQAQMOMRTYIDJU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 466.49, ALogP 3.08, HBA 9, HBD 2, PSA 119.18, QED 0.49
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)n1
InChIKey: JRVUMBDCNCWNEP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 8225 nM (pChEMBL 5.079999923706055)
Descriptors: MW 425.44, ALogP 3.26, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: XKXMEMPIHRKAQX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.07, ALogP 5.37, HBA 8, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIKey: GARROJJZLJSGSW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 4623 nM (pChEMBL 5.329999923706055)
Descriptors: MW 480.59, ALogP 4.04, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): O=C(O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2
InChIKey: HSACVEKFGJAKFH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.43, ALogP 1.52, HBA 9, HBD 3, PSA 127.44, QED 0.49
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2
InChIKey: CTOPQASYIWIPDN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 512.59, ALogP 2.72, HBA 9, HBD 2, PSA 132.64, QED 0.44
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)[nH]n1)c1ccc2c(c1)OCO2
InChIKey: CTHYLBXDQVAGEJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.5, ALogP 3.31, HBA 7, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIKey: QXAYHAXWXRCLTG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 479.54, ALogP 2.83, HBA 9, HBD 2, PSA 110.97, QED 0.48
Compound (SMILES): CCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: NQIOUHXNYUMMLV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 1633 nM (pChEMBL 5.789999961853027)
Descriptors: MW 506.6, ALogP 4.59, HBA 8, HBD 2, PSA 107.73, QED 0.37
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIKey: JTQSBYUBJLIDAK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 532.52, ALogP 4.35, HBA 8, HBD 2, PSA 107.73, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIKey: VUDQMHAFTAQNOM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphavbeta6 integrin in HT29 cells
Measurement: IC50 = 4762 nM (pChEMBL 5.320000171661377)
Descriptors: MW 438.48, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): O=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3oc-2c1O
InChIKey: JTZKNOUMMWIARI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 558.14 nM (pChEMBL 6.25)
Descriptors: MW 400.36, ALogP 2.93, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: KRAZOLZZRSRPAE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 540.62, ALogP 4.84, HBA 8, HBD 2, PSA 107.73, QED 0.28
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: XHPZRPHYLGZLTO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 526.59, ALogP 4.78, HBA 8, HBD 2, PSA 107.73, QED 0.3
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: XKXMEMPIHRKAQX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 538.07, ALogP 5.37, HBA 8, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIKey: GARROJJZLJSGSW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 480.59, ALogP 4.04, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)[nH]n1)c1ccc2c(c1)OCO2
InChIKey: CTHYLBXDQVAGEJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.5, ALogP 3.31, HBA 7, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIKey: QXAYHAXWXRCLTG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.54, ALogP 2.83, HBA 9, HBD 2, PSA 110.97, QED 0.48
Compound (SMILES): CCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: NQIOUHXNYUMMLV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.6, ALogP 4.59, HBA 8, HBD 2, PSA 107.73, QED 0.37
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIKey: JTQSBYUBJLIDAK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 532.52, ALogP 4.35, HBA 8, HBD 2, PSA 107.73, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIKey: VUDQMHAFTAQNOM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 438.48, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F
InChIKey: NIVYQYSNRUIFIF-KAVGSWPWSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 311.33, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77