lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: JRWKQEATLFJZFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 423.52, ALogP 5.05, HBA 3, HBD 3, PSA 80.57, QED 0.38
Compound (SMILES): O=c1[nH]c2ccc(-c3cc[nH]n3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: JPHFPXZCRMQUKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 423.52, ALogP 5.05, HBA 3, HBD 3, PSA 80.57, QED 0.38
Compound (SMILES): O=c1[nH]c2ccc(-n3ccnc3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: LQASNXUEIMNWOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 423.52, ALogP 4.85, HBA 4, HBD 2, PSA 69.71, QED 0.43
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C
InChIKey: RDUORFDQRFHYBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc3[nH]c(=O)c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)cc3c2)cn1
InChIKey: CRUSRZJJCKYHJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.55, ALogP 5.06, HBA 4, HBD 2, PSA 69.71, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c1ccncc1n2C
InChIKey: XBRYDHQDILJNCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 2.74, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): O=c1[nH]c2ccc(-c3cnsc3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: ZBOACVGUBMXGQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.57, ALogP 5.79, HBA 4, HBD 2, PSA 64.78, QED 0.37
Compound (SMILES): Cn1nnc(-c2ccc3[nH]c(=O)c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)cc3c2)n1
InChIKey: KQSPGFVWHKWOOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.52, ALogP 3.85, HBA 6, HBD 2, PSA 95.49, QED 0.44
Compound (SMILES): Oc1ccc2[nH]c3cnccc3c2c1
InChIKey: ZJFQROWBHQUHHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.2, ALogP 2.42, HBA 2, HBD 2, PSA 48.91, QED 0.56
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: XRSYNYGEEYTXJV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.38, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): O=c1[nH]c2ccc(-n3ccnn3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: BVMPOFIIMLEMOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 424.51, ALogP 4.24, HBA 5, HBD 2, PSA 82.6, QED 0.45
Compound (SMILES): Cn1c2ccc(O)cc2c2ccncc21
InChIKey: JRRFUIIDNJTOQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 2.43, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Cc1nccc2c1[nH]c1ccc(O)cc12
InChIKey: QMMOFTKCULGVPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 2.73, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1
InChIKey: OAILDJYOGMMAOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of human recombinant Hck by ProFlour assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 431.54, ALogP 4.33, HBA 8, HBD 3, PSA 91.13, QED 0.36
Compound (SMILES): O=c1[nH]c2ccc(-n3nccn3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: LNJCLGSHZRMFDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424.51, ALogP 4.24, HBA 5, HBD 2, PSA 82.6, QED 0.45
Compound (SMILES): Cc1nccc2c3cc(O)ccc3n(C)c12
InChIKey: IEGAEJKWYJMBPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 2.74, HBA 3, HBD 1, PSA 38.05, QED 0.62
Compound (SMILES): O=c1[nH]c2ccc(-c3cccc(O)c3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: ZUGRIAPYOYLOBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.55, ALogP 6.03, HBA 3, HBD 3, PSA 72.12, QED 0.31
Compound (SMILES): COc1cc(-c2ccc3[nH]c(=O)c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)cc3c2)ccc1O
InChIKey: QSCYNBDSVWIZMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 6.04, HBA 4, HBD 3, PSA 81.35, QED 0.29
Compound (SMILES): O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
InChIKey: ICHOLMVVOUHOKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.51, ALogP 5, HBA 3, HBD 3, PSA 80.57, QED 0.37
Compound (SMILES): O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: ULZYSIHDBMUGLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.49, ALogP 3.9, HBA 4, HBD 3, PSA 89.8, QED 0.41
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4cc5cc(-c6cnn(C)c6)ccc5[nH]c4=O)cc3c2)CC1
InChIKey: LDSLNFUFDXDXJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.57, ALogP 3.74, HBA 5, HBD 2, PSA 90.02, QED 0.41
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4cc5cc(-c6cn[nH]c6)ccc5[nH]c4=O)cc3c2)CC1
InChIKey: YZAHMIZAOIVVEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 466.55, ALogP 3.73, HBA 4, HBD 3, PSA 100.88, QED 0.38
Compound (SMILES): COCC(=O)N1CCN(Cc2ccc3[nH]c(-c4cc5cc(-c6cn[nH]c6)ccc5[nH]c4=O)cc3c2)CC1
InChIKey: ILLUPUCDIYNDAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 1142 nM (pChEMBL 5.940000057220459)
Descriptors: MW 496.57, ALogP 3.36, HBA 5, HBD 3, PSA 110.11, QED 0.33
Compound (SMILES): CCc1cc(NC(=O)Nc2ccccc2C)ccc1-c1cccn(Cc2ccc([C@H](C)CC(=O)O)cc2)c1=O
InChIKey: SUJIFZABSRZWCR-JOCHJYFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 523.63, ALogP 6.66, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)c(C)c1
InChIKey: BTYSVIBSJVRJTA-OAQYLSRUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 509.61, ALogP 6.4, HBA 4, HBD 3, PSA 100.43, QED 0.26
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C(C)C
InChIKey: CFTAOGKUPPQDSX-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 539.63, ALogP 6.36, HBA 5, HBD 3, PSA 109.66, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)cc1Cl
InChIKey: PUJRKGKDIKCRSV-HXUWFJFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 530.02, ALogP 6.75, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1OC
InChIKey: ZGVUZPIYOSOTEU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 527.58, ALogP 5.24, HBA 6, HBD 3, PSA 118.89, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)cc1C
InChIKey: YDWZFLXHAFVVPG-OAQYLSRUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 509.61, ALogP 6.4, HBA 4, HBD 3, PSA 100.43, QED 0.26
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1Br
InChIKey: OHOJPZUGJPTYSY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 576.45, ALogP 6, HBA 5, HBD 3, PSA 109.66, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)c(Cl)c1
InChIKey: ZSKXPSIETQZQJF-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.02, ALogP 6.75, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1NC(C)=O
InChIKey: YEJVFAXMJIJZFP-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 554.6, ALogP 5.19, HBA 6, HBD 4, PSA 138.76, QED 0.21
Compound (SMILES): CCOc1cc(NC(=O)Nc2ccccc2C)ccc1-c1cccn(Cc2ccc([C@@H](C)CC(=O)O)cc2)c1=O
InChIKey: JEBRWBXEAHSNTF-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.63, ALogP 6.49, HBA 5, HBD 3, PSA 109.66, QED 0.21
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1cccc(C)c1C
InChIKey: KOFUXMOAHAJCQT-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.61, ALogP 5.85, HBA 5, HBD 3, PSA 109.66, QED 0.25
Compound (SMILES): CCc1cc(NC(=O)Nc2ccccc2C)ccc1-c1cccn(Cc2ccc([C@@H](C)CC(=O)O)cc2)c1=O
InChIKey: SUJIFZABSRZWCR-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.63, ALogP 6.66, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccc(C)cc1C
InChIKey: HBEPZEPTRFMZPI-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.61, ALogP 5.85, HBA 5, HBD 3, PSA 109.66, QED 0.25
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1cc(C)ccc1C
InChIKey: FJQOIVAGPXCDDW-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.61, ALogP 5.85, HBA 5, HBD 3, PSA 109.66, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)c(C)c1
InChIKey: BTYSVIBSJVRJTA-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 509.61, ALogP 6.4, HBA 4, HBD 3, PSA 100.43, QED 0.26
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1c(C)cccc1C
InChIKey: IHZDVSSJVCEYBR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.61, ALogP 5.85, HBA 5, HBD 3, PSA 109.66, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1Cl
InChIKey: PUJRKGKDIKCRSV-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.02, ALogP 6.75, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1
InChIKey: BQGQVBGSESRXLR-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.58, ALogP 6.09, HBA 4, HBD 3, PSA 100.43, QED 0.28
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)cc1
InChIKey: BQGQVBGSESRXLR-OAQYLSRUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 495.58, ALogP 6.09, HBA 4, HBD 3, PSA 100.43, QED 0.28
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIKey: POFWSMHHXSOAAJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 525.61, ALogP 6.1, HBA 5, HBD 3, PSA 109.66, QED 0.24
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIKey: POFWSMHHXSOAAJ-OAQYLSRUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.61, ALogP 6.1, HBA 5, HBD 3, PSA 109.66, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)c(OC(F)(F)F)c1
InChIKey: NSGJGOWVFDUULW-HXUWFJFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 579.58, ALogP 6.99, HBA 5, HBD 3, PSA 109.66, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)c(OC(F)(F)F)c1
InChIKey: NSGJGOWVFDUULW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 579.58, ALogP 6.99, HBA 5, HBD 3, PSA 109.66, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)c(Cl)c1
InChIKey: ZSKXPSIETQZQJF-HXUWFJFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 530.02, ALogP 6.75, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1
InChIKey: HIUGMXDAZTUBDD-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.55, ALogP 5.23, HBA 5, HBD 3, PSA 109.66, QED 0.29
Compound (SMILES): CCOc1cc(NC(=O)Nc2ccccc2C)ccc1-c1cccn(Cc2ccc([C@H](C)CC(=O)O)cc2)c1=O
InChIKey: JEBRWBXEAHSNTF-JOCHJYFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.63, ALogP 6.49, HBA 5, HBD 3, PSA 109.66, QED 0.21
Compound (SMILES): Clc1ccc(C2C3CCC2NC3)cn1
InChIKey: JEYWCUOEFNZIIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.0785 nM (pChEMBL 10.109999656677246)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1CCC[C@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat brain cortex membrane
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-RQJHMYQMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat brain cortex membrane
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1cc(C2C3CCC2NC3)on1
InChIKey: KFULFWHCQIMTLB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.763 nM (pChEMBL 9.119999885559082)
Descriptors: MW 178.24, ALogP 1.45, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12
InChIKey: UMUMRNRVJNFLPT-SLEUVZQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)N(c4ccc(I)cc4)N=C3C)cc2)nc(OC)n1
InChIKey: AYEZXTMIKHBBGX-UYRXBGFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 620.43, ALogP 3.62, HBA 9, HBD 2, PSA 135.11, QED 0.29
Compound (SMILES): N=C(N)NC(=N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZVDJMZRPCBCFRP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.2, ALogP 2.55, HBA 2, HBD 5, PSA 97.78, QED 0.31
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(Cl)cc1Cl
InChIKey: YUOBDYAVSVCCNI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(F)c(Cl)c1
InChIKey: WEVBBIBQCXPDKL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 229.65, ALogP 1.31, HBA 2, HBD 5, PSA 97.78, QED 0.37
Compound (SMILES): Clc1ccc(C2C3CCC2NC3)cn1
InChIKey: JEYWCUOEFNZIIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1CCC[C@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-RQJHMYQMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1cc(C2C3CCC2NC3)on1
InChIKey: KFULFWHCQIMTLB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 178.24, ALogP 1.45, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12
InChIKey: UMUMRNRVJNFLPT-SLEUVZQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
InChIKey: HKDAECHYHSQLRG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 by fluorogenic substrate assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 292.79, ALogP 3.62, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: ZHNBFYMZDUSWSL-OWBHPGMISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.57, ALogP 2.93, HBA 7, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIKey: ODVUAHLXSDZCOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.41, ALogP 2.7, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): COc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: XMFWHLZTTUUQHL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 by fluorogenic substrate assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.33, ALogP 2.79, HBA 5, HBD 1, PSA 55.24, QED 0.68
Compound (SMILES): CCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1
InChIKey: RRXQHLQCQYPPMF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 by fluorogenic substrate assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 293.36, ALogP 2.69, HBA 3, HBD 2, PSA 89.62, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3c(-c4cccs4)csc3n2)o1
InChIKey: HLLDDDNIWYZZJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.49, ALogP 4.8, HBA 9, HBD 1, PSA 85.45, QED 0.29
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccc2ccccc12
InChIKey: SDOFUWGGNPWURO-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 76.11, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2ccccc2c1
InChIKey: PJWXRSJKBBPSHZ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 76.11, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: QRUXZHSOAGNMMU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 5.56, HBA 4, HBD 1, PSA 76.11, QED 0.6
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)ccc1OCc1c(F)cccc1Cl
InChIKey: TXIMXXRGVHGWDT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.98, ALogP 6.28, HBA 6, HBD 1, PSA 94.57, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1
InChIKey: VNLYWXSBBWPODL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 282.3, ALogP 3.42, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
InChIKey: MZWKUYWUBBRDEQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo luminescent assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3F)n2)cc1
InChIKey: DANKTKKLNXAGKW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.26, ALogP 3.55, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2)n1
InChIKey: QCTWQSIGJANDRV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccccc1-c1noc(-c2ccncc2)n1
InChIKey: POMSYFVYQLTSBL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccncc3)no2)c1
InChIKey: FEDNOYAGHHUWBI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): O=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12
InChIKey: IWCDJJOTDGAXEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 2.17, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1
InChIKey: YBMGNDPBARCLFT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Activity at human EAAT1 expressed in HEK293 cells assessed as inhibition of Glu-induced fluorescent response by FLIPR membrane potential blue assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.48, ALogP 5.06, HBA 5, HBD 1, PSA 85.34, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: AKOSAZUQCGCWJD-IWDGFTLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.46, ALogP 1.02, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): Oc1cccc(CNCCC=C(c2ccccc2)c2ccccc2)c1
InChIKey: OXXMHBHCRXLDSD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 329.44, ALogP 5, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): COc1ccc(CNCCC=C(c2ccccc2)c2ccccc2)cc1O
InChIKey: WEZXNINTRZYZHE-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 359.47, ALogP 5.01, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): Oc1ccccc1CNCCC(c1ccccc1)c1ccccc1
InChIKey: ZMXFPFXKJCTLTM-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): Oc1cccc(CNCCC(c2ccccc2)c2ccccc2)c1
InChIKey: KPMRPOZRUMKOJS-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): Cc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: JYAHFMKZJRVTDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Y181C mutant
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 292.27, ALogP 3.55, HBA 4, HBD 1, PSA 85.49, QED 0.78
Compound (SMILES): CCc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: SXPOHHRAMKMEHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase Y181C mutant
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 306.3, ALogP 3.8, HBA 4, HBD 1, PSA 85.49, QED 0.8
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccnc1
InChIKey: BPSSRMKDODSXFM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.39, ALogP 3.29, HBA 5, HBD 1, PSA 89, QED 0.9
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1c[nH]c2ccccc12
InChIKey: WDWSRUMPOOAPMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 4.38, HBA 4, HBD 2, PSA 91.9, QED 0.69
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl
InChIKey: UWJVRSIGHHSDSJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.34, ALogP 7.21, HBA 3, HBD 2, PSA 53.6, QED 0.37
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ACWHBXMNFZBKMU-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 574.76, ALogP 1.67, HBA 10, HBD 4, PSA 143.65, QED 0.26
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)C(CO)CO)c[nH]c12
InChIKey: KNDXZJHKOLSSIH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 0.469 nM (pChEMBL 9.329999923706055)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.42
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@@H](O)CO)c[nH]c12
InChIKey: IJHZSCKDZFXYFB-SSDOTTSWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 238.25, ALogP -1.31, HBA 5, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): COc1ccc(C(OCCNCc2ccccc2O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: ANIYXLFRLIXJHK-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 499.61, ALogP 5.52, HBA 6, HBD 2, PSA 69.18, QED 0.2
Compound (SMILES): COc1ccc(C(OCCNCc2cccc(O)c2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: XUSDGUGFYGXGBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 499.61, ALogP 5.52, HBA 6, HBD 2, PSA 69.18, QED 0.2
Compound (SMILES): COc1ccc(C(OCCNCc2ccc(OC)c(O)c2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: ABXMUSSRHPUIJT-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of [3H]GABA uptake at mouse GAT4 expressed in HEK cells
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 529.63, ALogP 5.52, HBA 7, HBD 2, PSA 78.41, QED 0.17
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: MCVFKNHXPZRVBQ-VLIAUNLRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 338.41, ALogP 2.74, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1
InChIKey: YMPQFKRHAIWZFT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.31, ALogP 2.59, HBA 8, HBD 1, PSA 124.57, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIKey: XZQMGGFIVXLGME-PTSROERVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 65.26 nM (pChEMBL 7.179999828338623)
Descriptors: MW 496.61, ALogP 3.91, HBA 5, HBD 3, PSA 82.03, QED 0.51
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1
InChIKey: FMKJJNOFXVDHKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing HN5 (head/neck carcinoma) cell line proliferation
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 562.67, ALogP 4.7, HBA 9, HBD 2, PSA 111.03, QED 0.2
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccnc3c(F)ccc(F)c23)cc1
InChIKey: AZFKSWSBVCFBCG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 342.35, ALogP 4.22, HBA 3, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): Cn1c(N/N=C(/C=C/c2cccs2)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: HUFCEAKJRIKLJE-GOBCUEOZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 69120 nM (pChEMBL 4.159999847412109)
Descriptors: MW 420.93, ALogP 5.18, HBA 6, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: QVNZBDLTUKCPGJ-SHQCIBLASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) using fluorescent substrate by fluorescence-based FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.58, ALogP 3.43, HBA 6, HBD 3, PSA 117.78, QED 0.34
Compound (SMILES): O=c1ccsn1-c1cccc(Cl)c1F
InChIKey: FLVXYAGCEOJNQC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 229.66, ALogP 2.69, HBA 3, HBD 0, PSA 22, QED 0.74
Compound (SMILES): CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
InChIKey: OKGGBPZMSDNNFA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.86, ALogP 5.66, HBA 3, HBD 2, PSA 36.95, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O
InChIKey: RXDALBZNGVATNY-CWLIKTDRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): COc1ccc(C(/C=C/c2ccco2)=N\Nc2nc3ccccc3c(=O)n2C)cc1
InChIKey: HDLQTTABRRDUNP-BDVGNSTOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 90550 nM (pChEMBL 4.039999961853027)
Descriptors: MW 400.44, ALogP 4.06, HBA 7, HBD 1, PSA 81.65, QED 0.39
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccccc2)c2ccccc2)nc2ccccc2c1=O
InChIKey: VDLWZPHDBLTFJX-GGAGPYIISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 70550 nM (pChEMBL 4.150000095367432)
Descriptors: MW 380.45, ALogP 4.46, HBA 5, HBD 1, PSA 59.28, QED 0.41
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: TWIFTACIIRLRTJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 393.28, ALogP 3.09, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccc(Cl)cc2)c2ccccc2)nc2ccccc2c1=O
InChIKey: KEQKTWWCSKNXQJ-JZZZJTMASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 414.9, ALogP 5.12, HBA 5, HBD 1, PSA 59.28, QED 0.36