lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: DCWCMCDCSBJJQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 257.34, ALogP 2.92, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(F)cc1
InChIKey: BGWADTFLQQUACM-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 216.21, ALogP 3.31, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): O=C(NC1CCCC1)c1cnc2ccccc2n1
InChIKey: WZLJUOKACAQFQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 241.29, ALogP 2.3, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C(NC1CCCCC1)c1cnc2ccccc2n1
InChIKey: OYSJIQNTHWBODO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 255.32, ALogP 2.69, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(OC1C2CC3CC(C2)CC1C3)N1CCCCC1
InChIKey: VAQVMFMOXWTAGF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 263.38, ALogP 3.43, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YRTJBUGCGGXTRV-PMERELPUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at GluR1 expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced current at -60mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 535.78, ALogP 4.24, HBA 5, HBD 5, PSA 108.28, QED 0.18
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12
InChIKey: BKXZRLFPGYWHTM-LJAQVGFWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at GluR1 expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced current at -60mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 523.77, ALogP 3.65, HBA 5, HBD 5, PSA 108.28, QED 0.19
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: BSXAXDHXYFYFPY-BFBPZRSYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at GluR1 expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced current at -60mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 531.83, ALogP 3.86, HBA 5, HBD 5, PSA 108.28, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1
InChIKey: HXLQLJFWNKMGET-NVLPUFGLSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 608.78, ALogP 3.4, HBA 7, HBD 4, PSA 159.66, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(C(=O)N2CCC(CN)CC2)CC1
InChIKey: BGUZNKWHYVIOKM-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 586.78, ALogP 2.71, HBA 7, HBD 3, PSA 150.87, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)Nc1ccc(C(=O)N2CCC(CN)CC2)cc1
InChIKey: XEHDNUAZHGCRFS-PTJQVGQKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 594.76, ALogP 3.72, HBA 7, HBD 4, PSA 159.66, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)Nc1ccc(CC(=O)N2CCC(CN)CC2)cc1
InChIKey: SUTVCQKAKUHGLH-NBTVYNQOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 608.78, ALogP 3.65, HBA 7, HBD 4, PSA 159.66, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccc(C(=O)N2CCC(CN)CC2)cc1
InChIKey: YPCZXKXNUAMVPU-NVLPUFGLSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 608.78, ALogP 3.4, HBA 7, HBD 4, PSA 159.66, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCCC(C(=O)N2CCC(CN)CC2)C1
InChIKey: AMNLTFLUWVERKC-LNCZRNRQSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 586.78, ALogP 2.71, HBA 7, HBD 3, PSA 150.87, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)Nc1cccc(C(=O)N2CCC(CN)CC2)c1
InChIKey: JNVWQTNIDLAFGO-PTJQVGQKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 594.76, ALogP 3.72, HBA 7, HBD 4, PSA 159.66, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCCCC1C(=O)N1CCC(CN)CC1
InChIKey: HCWCVFOWRLDSMC-DNRLNLDBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 586.78, ALogP 2.85, HBA 7, HBD 3, PSA 150.87, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CC(=O)N2C(C1)SCC2C(=O)N1CCC(CN)CC1
InChIKey: DHVZCPVEXQADNW-DDMDPKJZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 659.85, ALogP 1.58, HBA 9, HBD 3, PSA 171.18, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NC1CCN([C@@H](CC(C)C)C(=O)N2CCC(CN)CC2)C1=O
InChIKey: QCKIXSSTLJKSFU-MNHHTFQUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 receptor in human HT-29 cells assessed as induction of intracellular calcium release
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 671.88, ALogP 2.6, HBA 8, HBD 4, PSA 179.97, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)Nc1ccc(CC(=O)N2CCOCC2)cc1
InChIKey: MWOTZEOYDURMEW-QLADTWODSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 receptor in human HT-29 cells assessed as inhibition of intracellular calcium release
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 581.71, ALogP 3.31, HBA 7, HBD 3, PSA 142.87, QED 0.35
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(CCc3ccccc3)nn2)[C@H]1NC(C)=O.N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: COYCGWIPUCBXNK-GMJOSESDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.54, ALogP 3.1, HBA 6, HBD 2, PSA 106.34, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: OTOZLTSLQBBOIB-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)C=C(n2cc(CCc3ccccc3)nn2)[C@H]1NC(C)=O.N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: MMZXOCDKKDORLL-AJDAEXCWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 440.54, ALogP 3.09, HBA 6, HBD 2, PSA 106.34, QED 0.59
Compound (SMILES): CC[C@@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC[C@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-JTQLQIEISA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): Cc1[nH]c(-c2cccc(C(F)(F)F)c2)nc1C(=O)O
InChIKey: HRUGKWPGIJLEOT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 270.21, ALogP 3.1, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): Cc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1
InChIKey: QKGAYNNYZHJULN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 216.24, ALogP 2.39, HBA 2, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): Cc1[nH]c(-c2cccc(C#N)c2)nc1C(=O)O
InChIKey: FROPTPDYAOFRDB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 227.22, ALogP 1.96, HBA 3, HBD 2, PSA 89.77, QED 0.82
Compound (SMILES): Cc1nccn1Cc1ccccc1
InChIKey: FBHPRUXJQNWTEW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1nccn1C(C)c1ccccc1
InChIKey: CILDGVODBJAMGO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 186.26, ALogP 2.8, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): Cc1nccn1Cc1ccncc1
InChIKey: MNSNMTASPOHKEI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 1.63, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)Nc2cccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2C(=O)O)cc1
InChIKey: XFMSSWZZPCOHHS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue-7 cells assessed as increase in NF-kappaB activation by sAP assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 748.87, ALogP 8.33, HBA 9, HBD 5, PSA 168.53, QED 0.07
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)Nc2ccc(-c3c4ccc(=[N+](CC)CC)cc-4oc4cc(N(CC)CC)ccc34)c(C(=O)O)c2)cc1
InChIKey: XAPIFXNWDIMXMJ-UHFFFAOYSA-O
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue-7 cells assessed as increase in NF-kappaB activation by sAP assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 860.12, ALogP 9.92, HBA 8, HBD 4, PSA 137.48, QED 0.04
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)NCCCCCNC(=O)COc2ccc(C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)cc1
InChIKey: FETUQBODLIGSQE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue-7 cells assessed as increase in NF-kappaB activation by sAP assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 909.94
Compound (SMILES): COc1cccc2c1C(=O)c1c(C)cc(=O)[nH]c1C2=O
InChIKey: AMXHYKPAYOGDPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 269.26, ALogP 1.47, HBA 4, HBD 1, PSA 76.23, QED 0.73
Compound (SMILES): OC1C2CC3CC(C2)CC1C3
InChIKey: FOWDOWQYRZXQDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.24, ALogP 1.8, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)c2cnc(C)cn2)cc1
InChIKey: ORAVQZCTZZMRFE-IGMOWHQGSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit in human erythrocytes using Z-LLE-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 724.91, ALogP 5.38, HBA 6, HBD 4, PSA 142.18, QED 0.1
Compound (SMILES): COc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1
InChIKey: AUDLYIASJFZXMS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 270000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 232.24, ALogP 2.09, HBA 3, HBD 2, PSA 75.21, QED 0.85
Compound (SMILES): O=C(O)c1nc(-c2cccc(F)c2)[nH]c1C(=O)O
InChIKey: NHZNPJYDBNMLLJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 250.19, ALogP 1.61, HBA 3, HBD 3, PSA 103.28, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(NCCO)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: ZANYMBSKGFGGCY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.57, ALogP 1.9, HBA 4, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): CN(C)C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: UJVSRUOVYSHYAG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 319.58, ALogP 2.88, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(OCCOc3ccccc3)cc2n1-c1ccccc1
InChIKey: VSKXHTKFUAQYIC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 563.67, ALogP 6.17, HBA 5, HBD 1, PSA 55.73, QED 0.22
Compound (SMILES): CNC(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: WSDXLTVPUSBKGY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.24, ALogP 1.13, HBA 3, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): CCNC(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: VTFMOOFMNZMPQV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 140000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 259.26, ALogP 1.52, HBA 3, HBD 3, PSA 95.08, QED 0.78
Compound (SMILES): CN1C[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)N(C)C1=O
InChIKey: VOIBQLQMQDRWAO-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 316.19, ALogP 1.98, HBA 2, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): CN1C(=O)NC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: VIXOZHAIHKRRKM-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.16, ALogP 1.63, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CN1C[C@@H](C(=O)NCc2cccc(Cl)c2Cl)N(C)C1=O
InChIKey: AGRUVZOPOWHVQX-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.19, ALogP 1.98, HBA 2, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1
InChIKey: AQDKTHFYGXJVBN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using biotinylated histone H4 as substrate preincubated for 5 mins followed by substrate addition measured after 1 hr by DELFIA assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.31, ALogP 3.97, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): CC(C)CC(=O)/C=C1\Nc2cc(Cl)ccc2OC1=O
InChIKey: HLCCIVYFAKRNRO-GHXNOFRVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.72, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: CABBMMXFOOZVMS-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Nc2cccc(C(=O)O)c2)c2nnc(-c3ccccc3)n2-c2ccccc21)c1ccccc1
InChIKey: NDYDWAHMAKSSPE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 586.65, ALogP 5.57, HBA 7, HBD 2, PSA 120.66, QED 0.24
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2cccc(C(=O)O)c2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: RQXKSSUCNKSXAB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 600.68, ALogP 5.57, HBA 7, HBD 2, PSA 120.66, QED 0.23
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: YEXFDDZWQJXAEC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 556.67, ALogP 5.87, HBA 6, HBD 1, PSA 83.36, QED 0.26
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Oc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: OAWHDKLJQXYJNG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 557.65, ALogP 5.84, HBA 6, HBD 0, PSA 80.56, QED 0.24
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(c2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: NWMICPFRYRCYBN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 581.68, ALogP 5.73, HBA 6, HBD 1, PSA 100.01, QED 0.26
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@H](c2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: CFRYWCUTRXGKBW-MGBGTMOVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 580.69, ALogP 6.33, HBA 5, HBD 1, PSA 87.12, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N(C)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JMPAVZYYYUPQJB-IREBYWSLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-3H]-cortisol to cortisone by scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 541.77, ALogP 6.75, HBA 5, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): CCCCCN1CCN(c2ccccc2OC)CC1
InChIKey: KOQVTIBXMDYTOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 262.4, ALogP 3.01, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): CCN(CC)c1ccc2cc(/C=C/C3=[N+](CCCCCC(=O)Oc4cccc(CCN5CCN(c6ccccc6OC)CC5)c4)c4ccccc4C3(C)C)c(=O)oc2c1.[Br-]
InChIKey: IEZATBQSACZKON-UHFFFAOYSA-M
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 796.04, ALogP 9.27, HBA 8, HBD 0, PSA 78.47, QED 0.03
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2ccc(SC3=C(/C=C/C4=[N+](CCCCS(=O)(=O)[O-])c5ccccc5C4(C)C)CCC/C3=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)cc2)CC1.[Cl-].[Na+].[Na+]
InChIKey: WWKFIOYNTKFHMX-UHFFFAOYSA-L
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1104.51
Compound (SMILES): O=C(NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)OCCOCCOCCOC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: YNVYQJGEOYPMMJ-ZPGRZCPFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1115.21
Compound (SMILES): O=C(NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)OCCOCCOCCOCCOC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: DOULIFPELQSYIR-UWXQCODUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1159.27
Compound (SMILES): O=C(NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: OVLTXZRGJNTGSK-ZYBCLOSLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1335.48
Compound (SMILES): CC(C)(CNC(=O)OCCOCCOCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: CFHPIPZTEAYFIR-CXNSMIOJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1373.53
Compound (SMILES): CC(C)(CNC(=O)OCCOCCOCCOCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: KSQUEZUEYFZRQY-ZYBCLOSLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1417.58
Compound (SMILES): CC(C)(CNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
InChIKey: PDPLWPUOLLTXCX-PJYGOTMFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1593.8
Compound (SMILES): Nc1ccc(-c2nc(O)cc(C(F)(F)F)n2)nc1
InChIKey: ZLWLBLFYRVEQCP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.19, ALogP 1.85, HBA 5, HBD 2, PSA 84.92, QED 0.81
Compound (SMILES): CN1C(=O)NC[C@H]1C(=O)NCc1cccc(Cl)c1Cl
InChIKey: HFZRDXVNQAFPSV-VIFPVBQESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.16, ALogP 1.63, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): Cc1nc2ccc(F)cc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1cccc(F)c1
InChIKey: MKBMJDPTELZANI-UEEAVMEZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.71, ALogP 4.86, HBA 6, HBD 1, PSA 84.3, QED 0.44
Compound (SMILES): CCSCc1cc(=O)c(O)co1
InChIKey: BOZGBIVLELURMD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 186.23, ALogP 1.6, HBA 4, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CCCSCc1cc(=O)c(O)co1
InChIKey: DKYLUTJQQPXXLM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 200.26, ALogP 1.99, HBA 4, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: BYWZPUPRVIECEC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.36, ALogP 1.79, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)N/C(=C\C(=O)CC(C)C)C(=O)O2
InChIKey: HDOSJJFSGPYRKO-JYRVWZFOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.31, ALogP 2.83, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): COC(=O)/C=C1\Nc2ccccc2OC1=O
InChIKey: HYUHHJZPKDHFRH-VURMDHGXSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.2, ALogP 1.07, HBA 5, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): COC(=O)/C=C1\Nc2c(C)cccc2OC1=O
InChIKey: CVMXCDAUCYEATO-VURMDHGXSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 233.22, ALogP 1.38, HBA 5, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): COC(=O)/C=C1\Nc2cc(C)ccc2OC1=O
InChIKey: BQNDINDPXYNXTK-TWGQIWQCSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 233.22, ALogP 1.38, HBA 5, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(=O)(=O)CC(F)(F)F)CC3)C[C@H]2C1
InChIKey: CCCRTBYFTKRTGH-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 593.72, ALogP 3.88, HBA 6, HBD 0, PSA 86.71, QED 0.46
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(=O)(=O)C4CCCC4)CC3)C[C@H]2C1
InChIKey: CQYCMWWFCABFOP-SCPSXFHPSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 579.81, ALogP 4.26, HBA 6, HBD 0, PSA 86.71, QED 0.46
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CCN(S(=O)(=O)c4ccccc4)CC3)C[C@H]2C1
InChIKey: KJFNDKFSVSMVDV-SWRQNJEFSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 605.78, ALogP 4.51, HBA 6, HBD 0, PSA 86.71, QED 0.38
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: DWWHWVCKVLLGRC-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 608.23, ALogP 4.25, HBA 6, HBD 0, PSA 95.07, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)S(=O)(=O)c4ccc(C#N)cc4Cl)C[C@@H]3C2)c2ccccc2)CC1
InChIKey: KNHCVYDKPHQRAR-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 619.21, ALogP 3.81, HBA 7, HBD 0, PSA 118.86, QED 0.46
Compound (SMILES): Oc1ccc(Oc2ccc(O)c(O)c2)cc1O
InChIKey: OEJQEJBKJINOFJ-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.21, ALogP 2.3, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): Oc1ccc(Oc2cc(O)c(O)cc2Br)cc1O
InChIKey: PIMIKPXOETZORZ-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 68190 nM (pChEMBL 4.170000076293945)
Descriptors: MW 313.1, ALogP 3.06, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(N)cn2)nc(O)c1Cl
InChIKey: KOWIVPQBUIHTSO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.66, ALogP 1.79, HBA 5, HBD 2, PSA 84.92, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc(N)cn2)nc(O)c1C
InChIKey: BKBOUEHARKABDE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 216.24, ALogP 1.44, HBA 5, HBD 2, PSA 84.92, QED 0.75
Compound (SMILES): CCc1c(C)nc(-c2ccc(N)cn2)nc1O
InChIKey: AGQQOGJNPUDIRH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.27, ALogP 1.7, HBA 5, HBD 2, PSA 84.92, QED 0.82
Compound (SMILES): Nc1ccc(-c2nc(O)cc(CCl)n2)nc1
InChIKey: WEXIMUHIBVNFJN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 236.66, ALogP 1.57, HBA 5, HBD 2, PSA 84.92, QED 0.77
Compound (SMILES): CCCCSCc1cc(=O)c(O)co1
InChIKey: PJEUFTMKXABORH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 214.29, ALogP 2.38, HBA 4, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): CCCCCSCc1cc(=O)c(O)co1
InChIKey: BSUYJCKSLPFPSA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 228.31, ALogP 2.77, HBA 4, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): CCCCCCSCc1cc(=O)c(O)co1
InChIKey: TWEMRPGKBWBOSQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 242.34, ALogP 3.16, HBA 4, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): CCCCCCCSCc1cc(=O)c(O)co1
InChIKey: ZRHZWPMLQKIVHQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 256.37, ALogP 3.55, HBA 4, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)N3C(=O)OC[C@@H]3c3ccccc3)c2)n1
InChIKey: RUSLPMKOXLTKJR-MUUNZHRXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.65, ALogP 7.3, HBA 6, HBD 2, PSA 105.56, QED 0.23
Compound (SMILES): COC(=O)/C=C1\Nc2cc(F)ccc2OC1=O
InChIKey: CHIMHBQWFMVDSE-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 237.19, ALogP 1.21, HBA 5, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): COC(=O)/C=C1\Nc2cc(Cl)ccc2OC1=O
InChIKey: ZTENAAHURFCLOO-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 253.64, ALogP 1.73, HBA 5, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): COC(=O)/C=C1\Nc2cc([N+](=O)[O-])ccc2OC1=O
InChIKey: LKRBQTLFKWQKMU-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.19, ALogP 0.98, HBA 7, HBD 1, PSA 107.77, QED 0.28
Compound (SMILES): COC(=O)/C=C1\Nc2ccc(C)cc2OC1=O
InChIKey: JBPDUKBODBPEBG-TWGQIWQCSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 233.22, ALogP 1.38, HBA 5, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCC#CC(=O)O
InChIKey: VHVMWCWIYITOLN-UHFFFAOYSA-N
Target: DNA topoisomerase type IB small subunit (SINGLE PROTEIN), Leishmania major
UniProt: Q95Z89
Assay: Inhibition of Leishmania donovani topoisomerase 1B-mediated relaxation of supercoiled pSK DNA after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: EC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 266.42, ALogP 5.17, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): O=c1c(F)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: HYHCJHBDDKMCTD-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 208.24, ALogP 0.69, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): O=c1c(C(F)(F)F)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: XYMFSLYJUKLULF-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 258.24, ALogP 1.57, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIKey: MYEABNSFVNHLCV-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Oc1cc(Br)c(Oc2cc(O)c(O)cc2Br)cc1O
InChIKey: DKSXYZJLEQAKEC-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 30880 nM (pChEMBL 4.510000228881836)
Descriptors: MW 392, ALogP 3.83, HBA 5, HBD 4, PSA 90.15, QED 0.58
Compound (SMILES): O=C(c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: XZXMWAHILBWKBI-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 22580 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.22, ALogP 1.74, HBA 5, HBD 4, PSA 97.99, QED 0.48
Compound (SMILES): O=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIKey: QWGGKBRLOGNRAY-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.01, ALogP 3.27, HBA 5, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(N)cn2)nc(O)c1F
InChIKey: ZKZLJTSNGKGOLG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.21, ALogP 1.27, HBA 5, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)CCl)cn2)nc(O)c1Cl
InChIKey: HXFVVJQIUYONTQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.14, ALogP 2.38, HBA 5, HBD 2, PSA 88, QED 0.85
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)CCl)cn2)nc(O)c1C
InChIKey: AGKSGGKPXNNQAV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.73, ALogP 2.04, HBA 5, HBD 2, PSA 88, QED 0.85
Compound (SMILES): CCCCCCCCSCc1cc(=O)c(O)co1
InChIKey: XLEDXHZBLXMDOX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 46180 nM (pChEMBL 4.340000152587891)
Descriptors: MW 270.39, ALogP 3.94, HBA 4, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=c1cc(CSC2CCCCC2)occ1O
InChIKey: QOQLSVLZCVJKQA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 240.32, ALogP 2.91, HBA 4, HBD 1, PSA 50.44, QED 0.88
Compound (SMILES): CCCCC[S+]([O-])Cc1cc(=O)c(O)co1
InChIKey: OSIRRBRGCVODLZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 79870 nM (pChEMBL 4.099999904632568)
Descriptors: MW 244.31, ALogP 1.78, HBA 4, HBD 1, PSA 73.5, QED 0.61
Compound (SMILES): CCCCCC[S+]([O-])Cc1cc(=O)c(O)co1
InChIKey: JJUXBNLPFGEFQH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 73750 nM (pChEMBL 4.130000114440918)
Descriptors: MW 258.34, ALogP 2.17, HBA 4, HBD 1, PSA 73.5, QED 0.6
Compound (SMILES): COC(=O)/C=C1\Nc2ccc(F)cc2OC1=O
InChIKey: BHWFDGHKXIHIET-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 237.19, ALogP 1.21, HBA 5, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): COC(=O)/C=C1\Nc2ccc(Cl)cc2OC1=O
InChIKey: CJBPPRMVYLDKJM-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.64, ALogP 1.73, HBA 5, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): COC(=O)/C=C1\Nc2ccc([N+](=O)[O-])cc2OC1=O
InChIKey: GRGBLSNLDMZIBR-YVMONPNESA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by double-reciprocal plot analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 264.19, ALogP 0.98, HBA 7, HBD 1, PSA 107.77, QED 0.28
Compound (SMILES): CCOC(=O)c1c(O)c2cccnc2n(O)c1=O
InChIKey: FEJQTVAEPDWTLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNasH activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 250.21, ALogP 0.52, HBA 7, HBD 2, PSA 101.65, QED 0.59
Compound (SMILES): O=c1cccc2n1C[C@@H]1C[C@@H]2CN(I)C1
InChIKey: FUMWGDVEPUJNAC-RKDXNWHRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 0.165 nM (pChEMBL 9.779999732971191)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 0, PSA 25.24, QED 0.54