lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: UKTPIKKOBBTSDN-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 392.98, ALogP 3.68, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: JLOYRWNVJPTEPM-SAABIXHNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): COc1ccc(-c2c(=O)ncn3nc(Sc4ccccc4)ccc23)cc1
InChIKey: YYQVWVIXANHAAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.43, ALogP 3.92, HBA 6, HBD 0, PSA 56.49, QED 0.55
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccc(Cl)c(Cl)c1
InChIKey: AGQUYTBMSDTCRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.29, ALogP 5.21, HBA 5, HBD 0, PSA 47.26, QED 0.47
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1c(F)cccc1C(F)(F)F
InChIKey: XMBLHMXQDVBZKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.39, ALogP 5.07, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1c(F)cccc1F
InChIKey: AICUJWQOAAPVKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 367.38, ALogP 4.19, HBA 5, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): CCc1ccccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: QDMADPOVSXTYKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.34, ALogP 5.78, HBA 5, HBD 0, PSA 47.26, QED 0.41
Compound (SMILES): CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
InChIKey: GACOFEKSDCOVMV-RRYXBOBMSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Agonist activity at human TRPC5 stably expressed in HEK293 cells assessed as increase in calcium flux by Fura-2AM dye based fluorescence plate reader assay
Measurement: EC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 442.55, ALogP 3.77, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): Cc1ccc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)nc1
InChIKey: BFYVDPGLTOOFNJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.65, ALogP 5.33, HBA 4, HBD 2, PSA 94.22, QED 0.36
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(CO)cn2)cc2cn[nH]c12
InChIKey: KOPBHMDKKLEDAD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.65, ALogP 4.51, HBA 5, HBD 3, PSA 114.45, QED 0.32
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(C=O)cn2)cc2cn[nH]c12
InChIKey: DGLCQJOSRUUFHF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 536.64, ALogP 4.83, HBA 5, HBD 2, PSA 111.29, QED 0.33
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(CN3CCCCC3)cn2)cc2cn[nH]c12
InChIKey: VCAWQPVISZKOIS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 605.79, ALogP 6.01, HBA 5, HBD 2, PSA 97.46, QED 0.26
Compound (SMILES): Cc1cc(CC(CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: KTPUQSUFFOWMFC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.62, ALogP 5.23, HBA 4, HBD 2, PSA 94.74, QED 0.33
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: HYLCZFDYURFPAG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 509.61, ALogP 4.77, HBA 4, HBD 3, PSA 106.25, QED 0.36
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: XCCHLDYKKZLVEC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 510.6, ALogP 5.2, HBA 5, HBD 2, PSA 103.45, QED 0.38
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12
InChIKey: WMDGAMLPNNVJHK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 588.51, ALogP 5.53, HBA 4, HBD 3, PSA 106.25, QED 0.27
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12
InChIKey: CPXKATNSXAJTHU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 589.49, ALogP 5.96, HBA 5, HBD 2, PSA 103.45, QED 0.28
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc3ccccc3n2)cc2cn[nH]c12
InChIKey: WCQMLBNYZPHMHN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.67, ALogP 5.93, HBA 4, HBD 3, PSA 106.25, QED 0.25
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc3ccccc3n2)cc2cn[nH]c12
InChIKey: VDCXGJLJVRTRJB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 560.66, ALogP 6.35, HBA 5, HBD 2, PSA 103.45, QED 0.26
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIKey: LPRVGURBXRUWCY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 559.67, ALogP 5.93, HBA 4, HBD 3, PSA 106.25, QED 0.25
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIKey: BOVHPYCITWCKTH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 560.66, ALogP 6.35, HBA 5, HBD 2, PSA 103.45, QED 0.26
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(-c3ccccc3)n2)cc2cn[nH]c12
InChIKey: QLRQZSMAMXAVSB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 585.71, ALogP 6.44, HBA 4, HBD 3, PSA 106.25, QED 0.21
Compound (SMILES): Cc1cccc(C(Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)n1
InChIKey: AUZLOKAXTQLSIP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 523.64, ALogP 5.08, HBA 4, HBD 3, PSA 106.25, QED 0.34
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(CO)ccn2)cc2cn[nH]c12
InChIKey: DJOXYUXNVWJCNJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.62, ALogP 4.69, HBA 6, HBD 3, PSA 123.68, QED 0.33
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C=O)ccn2)cc2cn[nH]c12
InChIKey: KNIQJRWXQKXCBT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 538.61, ALogP 5.01, HBA 6, HBD 2, PSA 120.52, QED 0.33
Compound (SMILES): COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccccc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: RXLZVJXUTRDUPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 558.96, ALogP 5.01, HBA 7, HBD 1, PSA 103.82, QED 0.33
Compound (SMILES): COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: NFBIZSDAEFXMOW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 593.41, ALogP 5.66, HBA 7, HBD 1, PSA 103.82, QED 0.29
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: SCGVVJKHPNMMJC-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.98, ALogP 5.22, HBA 7, HBD 1, PSA 103.82, QED 0.27
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)C(C)Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: YEPKPEINPSQPGF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 567.03, ALogP 5.39, HBA 7, HBD 1, PSA 103.82, QED 0.31
Compound (SMILES): CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.[Na+]
InChIKey: JUFSIMAJPNXMQX-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 581.05, ALogP 5.78, HBA 7, HBD 1, PSA 103.82, QED 0.28
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)C1CC1c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: PZIWUQBCQDVZIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 565.01, ALogP 5.31, HBA 7, HBD 1, PSA 103.82, QED 0.33
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C(C)=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: QZXMWWNXUHGWHR-FOWTUZBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 565.01, ALogP 5.61, HBA 7, HBD 1, PSA 103.82, QED 0.25
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)C(Cc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl)OC
InChIKey: ADFCNDWZLVACPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 583.03, ALogP 4.77, HBA 8, HBD 1, PSA 113.05, QED 0.3
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)OCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: TZJOABJLRJSUSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.97, ALogP 5.32, HBA 8, HBD 1, PSA 113.05, QED 0.33
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: GWFAEYCHXYTENX-YRNVUSSQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 550, ALogP 5.83, HBA 6, HBD 1, PSA 90.93, QED 0.25
Compound (SMILES): CCCCCS(=O)(=O)[N-]C(=O)/C=C/c1ccc(OCCOC)cc1Oc1ccc(C(F)(F)F)cn1.[K+]
InChIKey: WZYDVPRGVISVIY-HCUGZAAXSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.54, ALogP 4.57, HBA 7, HBD 1, PSA 103.82, QED 0.31
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncccc1Cl
InChIKey: PBLUAYDREMPFRL-PKNBQFBNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.99, ALogP 4.2, HBA 7, HBD 1, PSA 103.82, QED 0.34
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl
InChIKey: REBPRQNYBGIGJK-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 517.43, ALogP 4.86, HBA 7, HBD 1, PSA 103.82, QED 0.3
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(NC(C)=O)cc1C
InChIKey: DQGPXTGUPAEMKA-PKNBQFBNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.62, ALogP 3.82, HBA 8, HBD 2, PSA 132.92, QED 0.28
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OC(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: HQPFJKONHMKXFM-CSKARUKUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 534.98, ALogP 5.98, HBA 6, HBD 1, PSA 94.59, QED 0.28
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC2CC2)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: ZOOSHEJINWRHHY-UXBLZVDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 577.02, ALogP 5.75, HBA 7, HBD 1, PSA 103.82, QED 0.23
Compound (SMILES): C=CCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LBJFMELQLNDMGE-JYVVQSDUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 14870 nM (pChEMBL 4.829999923706055)
Descriptors: MW 524.79, ALogP 7.45, HBA 4, HBD 1, PSA 63.6, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: ZNHOGEYKWPVSOO-IDZRBWSNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 919.13, ALogP -3.51, HBA 13, HBD 15, PSA 409.5, QED 0.02
Compound (SMILES): C=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: QWRCWFAUEDXYLH-WRVRXEDSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 975.19, ALogP -3.86, HBA 15, HBD 15, PSA 414.75, QED 0.02
Compound (SMILES): C=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: GRNNWKAWCAPXGN-CKOYEXALSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 989.22, ALogP -3.47, HBA 15, HBD 15, PSA 414.75, QED 0.02
Compound (SMILES): C=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCNC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: AZEUFZHXUKCFHE-YAFWASLJSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1003.25
Compound (SMILES): C=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)c1ccc(CNC(=O)CNCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1)C(N)=O
InChIKey: IXFYKEMEPQAUKU-CCUSMBMVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1051.29
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: ZNHOGEYKWPVSOO-DYIKCSJPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 919.13, ALogP -3.51, HBA 13, HBD 15, PSA 409.5, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNCC(=O)NCCNS(=O)(=O)c1cccc2cnccc12)C(N)=O
InChIKey: BMWWHHBDXGBVBK-WOJBJXKFSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1042 from His6-tagged recombinant human ROCK2 by fluorescence anisotropy assay
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 677.79, ALogP -3.8, HBA 10, HBD 12, PSA 325.28, QED 0.03
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2cc[nH]c12
InChIKey: GXTDSKILHSBKND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.73, ALogP 5.48, HBA 1, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2nn[nH]c12
InChIKey: LMDRMWZHKCPCPA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.71, ALogP 4.27, HBA 3, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2[nH]ccc12
InChIKey: RKGLKMGUGFDKAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 353.73, ALogP 5.48, HBA 1, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2nc(C(F)(F)F)[nH]c12
InChIKey: XYUBWZQJSZMHLF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 422.72, ALogP 5.9, HBA 2, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): Cc1nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2[nH]1
InChIKey: DMIBCQGHRNHFSI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 368.75, ALogP 5.19, HBA 2, HBD 3, PSA 69.81, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1CCCO
InChIKey: PQCGIXKLEINJLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.77, ALogP 4.93, HBA 2, HBD 3, PSA 61.36, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1CCO
InChIKey: RKMISLYLFXYGMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 358.75, ALogP 4.54, HBA 2, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1CO
InChIKey: RTJKVGVMDMKVEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 344.72, ALogP 4.5, HBA 2, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): NCCc1ccccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VJFVCXVYJNCNIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.76, ALogP 4.5, HBA 2, HBD 3, PSA 67.15, QED 0.75
Compound (SMILES): O=C(Nc1cccc(CCO)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BKCXLZYKRXUEKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.75, ALogP 4.54, HBA 2, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1CCO
InChIKey: FUMUXLGDNRITKW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.77, ALogP 4.85, HBA 2, HBD 3, PSA 61.36, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2
InChIKey: IQPMSDJIRGAEEF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 384.79, ALogP 4.85, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1CC(CO)CC2
InChIKey: RBZCLYLJEQTULY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.81, ALogP 5.1, HBA 2, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): CC1CCc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2C1
InChIKey: MZNMKDFLQQJXCI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 382.81, ALogP 6.13, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ZWKOTPCHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: ZABQVUZXDYHZPO-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 257.29, ALogP 0.93, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1
InChIKey: IQIYWEWUYQHYOE-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 287.32, ALogP 0.94, HBA 4, HBD 1, PSA 82.43, QED 0.89
Compound (SMILES): CC(C)CC(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: XCXDAEWFUWZUBU-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 237.3, ALogP 0.66, HBA 3, HBD 1, PSA 73.2, QED 0.78
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(Cl)ccc3Cl)CC2)CC1
InChIKey: ZOFQSWIVLXQEOJ-SAABIXHNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: FUTLCWMQHXZFBX-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)CC1
InChIKey: HEXCASWJNLTLBO-RUCARUNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)CCCCCCC
InChIKey: NYZFADNSXWSJDZ-PPEFQKSUSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15121
Assay: Inhibition of Des1 in human A549 cells assessed as formation of CerC6NBD from dhCerC6NBD after 4 hrs by HPLC-FD analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 427.74, ALogP 7.38, HBA 3, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)C(C)(C)C
InChIKey: UAOVJHCCALTSRX-BONDDZEJSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of aCDase in Moh.pAS AcCer10X cells using RBM14C12 as substrate after 1 hr by HPLC-FD analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 385.66, ALogP 6.07, HBA 3, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1cccc(-n2nccc2-c2ccc3ncn(C)c(=O)c3c2)n1
InChIKey: OWIYYKSTVQMPLM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.35, ALogP 2.49, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): C=Cn1cnc2ccc(-c3ccnn3-c3cccc(C)n3)cc2c1=O
InChIKey: HDAOYJBJKHMXID-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.36, ALogP 3.05, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): Cc1cccc(-n2ncc(C)c2-c2ccc3ncn(C)c(=O)c3c2)n1
InChIKey: WRRBXVWTRLBKNK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.38, ALogP 2.8, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1cccc(-n2nc(C)cc2-c2ccc3ncn(C)c(=O)c3c2)n1
InChIKey: MXPCSPZWJDZMDL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 331.38, ALogP 2.8, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1cccc(-n2ncc(C)c2-c2ccc3nc[nH]c(=O)c3c2)n1
InChIKey: LEONGETUBMSWJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 317.35, ALogP 2.79, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CCc1cc(-c2ccc3ncn(C)c(=O)c3c2)n(-c2cccc(C)n2)n1
InChIKey: VJMHEUYXAZSMMN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.41, ALogP 3.05, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1cccc(-n2nccc2-c2ccc3nc[nH]c(=O)c3c2)n1
InChIKey: QJNPMPKTEIRZQN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 303.32, ALogP 2.48, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CCc1cnn(-c2cccc(C)n2)c1-c1ccc2nc[nH]c(=O)c2c1
InChIKey: NRDQOTCLIZWXMH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.38, ALogP 3.04, HBA 5, HBD 1, PSA 76.46, QED 0.63
Compound (SMILES): CCn1cnc2ccc(-c3ccnn3-c3cccc(C)n3)cc2c1=O
InChIKey: SVYUNLDRUFJWNV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 331.38, ALogP 2.97, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): Cc1cccc(-n2nc3c(c2-c2ccc4nc[nH]c(=O)c4c2)CCC3)n1
InChIKey: LJGUXIRWUQBCMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.39, ALogP 2.97, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccc(-c2nc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2
InChIKey: DQZVPTNJOCBERV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 559.6, ALogP 6.35, HBA 7, HBD 0, PSA 76.06, QED 0.17
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4o2)cc1)CCc1cc2c(cc1-3)OCO2
InChIKey: RXYYOMFBFZYPJM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 573.63, ALogP 6.74, HBA 7, HBD 0, PSA 76.06, QED 0.15
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: KPWSJANDNDDRMB-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c1
InChIKey: OINUBRUVZASSAQ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 321.31, ALogP 3.81, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: MFSAGTMHCKNNCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.33, ALogP 0.31, HBA 9, HBD 0, PSA 108.97, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(N3CCN(C(=O)C4CCCCC4)CC3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: CLJWLZOKIOKORQ-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.67, ALogP 5.47, HBA 6, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): CCOc1ccccc1CN1CCc2nc3cc(C(C)(C)C)nn3c(O)c2C1
InChIKey: COULAVLDMWPPTB-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 380.49, ALogP 3.69, HBA 6, HBD 1, PSA 62.89, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1
InChIKey: BOJAXOHWYZMMKZ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 519.98, ALogP 5.52, HBA 6, HBD 1, PSA 62.53, QED 0.38
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(c2cccs2)N2CCN(c3ccccc3)CC2)c1C
InChIKey: LOZZMOMMUQKBDU-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 487.69, ALogP 6.59, HBA 5, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(Cc3ccccc3)CC2)c1C
InChIKey: QYUQRGXIYNUYLQ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 485.65, ALogP 6.65, HBA 5, HBD 1, PSA 58.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc12
InChIKey: NLYAJWBXKKMDFW-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 489.52, ALogP 5.36, HBA 8, HBD 0, PSA 85.22, QED 0.24
Compound (SMILES): COc1cc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc(OC)c1OC
InChIKey: FXAACWMPVQEXMR-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 420.49, ALogP 4.83, HBA 6, HBD 1, PSA 69.68, QED 0.5
Compound (SMILES): Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)CCc3ccccc3)cc2)n1
InChIKey: ZPWUTBCALSFPJQ-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 401.51, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.6
Compound (SMILES): O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIKey: HJNQYIKLYITOGQ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 396.48, ALogP 5.11, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: CHKCMNYNCPRLNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.91, ALogP 5.81, HBA 6, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: HKNNPGWJKJDXCN-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 11335 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.91, ALogP 6.11, HBA 5, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIKey: ZGEHZPOONRJVHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.45, ALogP 5.3, HBA 7, HBD 1, PSA 78.27, QED 0.44