lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCCC[C@H]1CCOc1ccc(F)cc1F
InChIKey: DBOQFZYFAREFRH-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 421.49, ALogP 6.1, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccccc1
InChIKey: VEDWDLGLQNCUCW-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.51, ALogP 4.78, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccc(F)cc1
InChIKey: XHZWYNZVBWJJCI-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 416.5, ALogP 4.92, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): O=C(NC[C@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccc(F)cc1
InChIKey: XHZWYNZVBWJJCI-JOCHJYFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 416.5, ALogP 4.92, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CN(C[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)C(=O)c1ccc(F)cc1
InChIKey: NGTJQUZOKBPHCP-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.52, ALogP 5.26, HBA 2, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): O=C(C[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1
InChIKey: QFWLXMKJPUIGBV-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 398.51, ALogP 5.38, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(CC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccccc1
InChIKey: PHXCUOPWSBXUHY-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.52, ALogP 6.01, HBA 2, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1
InChIKey: VCZBQPUFKCYVDZ-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.52, ALogP 5.17, HBA 2, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12
InChIKey: KCCAYCIGOLFFDQ-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 chloroquine resistance transporter expressed in xenopus laevis oocytes assessed as inhibition of [3H]chloroquine uptake after 1 to 2 hrs
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 401.94, ALogP 6.13, HBA 3, HBD 1, PSA 28.16, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1
InChIKey: KRBUJCVQKVLUHL-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 chloroquine resistance transporter expressed in xenopus laevis oocytes assessed as inhibition of [3H]chloroquine uptake after 1 to 2 hrs
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 401.94, ALogP 6.13, HBA 3, HBD 1, PSA 28.16, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1
InChIKey: KRFAQKYUWVQMIX-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 chloroquine resistance transporter expressed in xenopus laevis oocytes assessed as inhibition of [3H]chloroquine uptake after 1 to 2 hrs
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 401.94, ALogP 6.13, HBA 3, HBD 1, PSA 28.16, QED 0.4
Compound (SMILES): Cc1ccccc1C(OCCN1CCCCC1)c1ccccc1
InChIKey: DNTBVGOIAFWLAF-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.45, ALogP 4.59, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc2c3c([nH]c2c1)C1CCCN1CC3
InChIKey: LXJWBHIVLXMHDZ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CC1CC[N+]2(C)CCc3c([nH]c4ccccc34)C2C1
InChIKey: GNYLBMQRZQXDNA-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.38, ALogP 3.64, HBA 0, HBD 1, PSA 15.79, QED 0.69
Compound (SMILES): CC1CCN(CCc2cc3ccccc3[nH]2)CC1
InChIKey: IYTDJFCDFCKMGJ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 242.37, ALogP 3.44, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1C2NC12CC3CC(CC(C3)C1)C2
InChIKey: RJFOVFCXHRHCLY-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 343.51, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc(C2CCN(CCc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: PXWYOBGHDFLUNG-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 304.44, ALogP 4.59, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CC1NCCOC1c1ccc(Cl)cc1
InChIKey: LKRMGIFWZXHLGL-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.69, ALogP 2.39, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CN1CC2Cc3ccccc3C1c1ccccc12
InChIKey: CAPLZWSPLRNADS-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 235.33, ALogP 3.36, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): c1ccc2c(c1)CC1CNC2c2ccccc21
InChIKey: WJBGPJTZOSLZQG-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.3, ALogP 3.02, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): c1ccc(C2CCN(CCc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: FKBXEHAVEDPWTC-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.42, ALogP 3.99, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): Cc1ccc(C(OCC2CCC[N+](C)(C)C2)c2ccccc2)cc1
InChIKey: CVQIGMGFZWIMNM-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.49, ALogP 4.59, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N(C)C)cc1
InChIKey: RTUAIBACJCHLIS-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 239.36, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C1CN(Cc2ccccc2)Cc2ccsc21
InChIKey: SSMZARQIBIGAFW-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 243.33, ALogP 2.95, HBA 3, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): NCc1ccsc1C(O)c1ccccc1
InChIKey: ZWRVNGVRWVVOMO-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.31, ALogP 2.29, HBA 3, HBD 2, PSA 46.25, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(C(CN)c2ccccc2)cc1
InChIKey: HOVUNCHZSZVWIN-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 253.39, ALogP 4.07, HBA 1, HBD 1, PSA 26.02, QED 0.88
Compound (SMILES): NCC(OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: KIWGIRPVCUYQKI-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.2, ALogP 4.21, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): NCC(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1
InChIKey: ABMWLOGCDSAWPT-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 339.89, ALogP 5.58, HBA 2, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): NCC(OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: KFVPLCBTGAXYHI-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.75, ALogP 3.56, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(C)(C)C(N)/C=C/c1ccc(Cl)cc1Cl
InChIKey: IEJVKGOCPPYGHN-FNORWQNLSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.19, ALogP 4.38, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): NCC(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: REEGNXUZOAFZKE-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.38, ALogP 4.44, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): c1ccc(CN2CCN(CCCSc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: HQJHECLPPWWBMM-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.55, ALogP 4.47, HBA 3, HBD 1, PSA 22.27, QED 0.49
Compound (SMILES): C[N+]1(CCO)Cc2sc3ccc(Cl)cc3c2C1
InChIKey: MCCRVVXXYSKXAG-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 268.79, ALogP 3.01, HBA 2, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): Cc1ccc(C2c3c4c(c(-c5ccccc5)n3-c3ccccc3N2N=O)c(=O)n(C)c(=O)n4C)o1
InChIKey: NCYBVCIDTOWOQC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.49, ALogP 4.19, HBA 8, HBD 0, PSA 94.74, QED 0.37
Compound (SMILES): Cc1ccc(C2c3c4c(c(-c5ccccc5)n3-c3ccccc3N2C)c(=O)n(C)c(=O)n4C)o1
InChIKey: JIDDZVVFHRQWKU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.51, ALogP 4.14, HBA 7, HBD 0, PSA 65.31, QED 0.4
Compound (SMILES): CCc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: CWYFCIDFMXQRRF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.51, ALogP 4.37, HBA 7, HBD 1, PSA 74.1, QED 0.44
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)s1
InChIKey: LMYYPGVGVUETTR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.56, ALogP 4.58, HBA 7, HBD 1, PSA 60.96, QED 0.42
Compound (SMILES): Cc1cc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)oc1C
InChIKey: BVOYIPGLBAGFQD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 452.51, ALogP 4.42, HBA 7, HBD 1, PSA 74.1, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Cl)o1)Nc1ccccc1-3
InChIKey: AQALXPHLZZZACW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.91, ALogP 4.46, HBA 7, HBD 1, PSA 74.1, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Nc1ccccc1-3
InChIKey: LOMINHCQXDRUSO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 503.36, ALogP 4.57, HBA 7, HBD 1, PSA 74.1, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(I)o1)Nc1ccccc1-3
InChIKey: HFUIHFOYQSXLMC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 550.36, ALogP 4.41, HBA 7, HBD 1, PSA 74.1, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(C(F)(F)F)o1)Nc1ccccc1-3
InChIKey: OHFUKFJVNFUBSE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.46, ALogP 4.82, HBA 7, HBD 1, PSA 74.1, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccccc1-3
InChIKey: ABSSHLAHTVFMGJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.34, ALogP 4.53, HBA 7, HBD 0, PSA 71.3, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(I)o1)Oc1ccccc1-3
InChIKey: RJHCLYJXUNDUIS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.34, ALogP 4.37, HBA 7, HBD 0, PSA 71.3, QED 0.31
Compound (SMILES): Cc1ccc(C2Oc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: BZTYLVNAMCOAAZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.47, ALogP 4.08, HBA 7, HBD 0, PSA 71.3, QED 0.42
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccc(Cl)o2)c1
InChIKey: WBHDWTSWZKHGQU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 473.92, ALogP 4.73, HBA 7, HBD 0, PSA 71.3, QED 0.37
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccc(C)o2)c1
InChIKey: PYNNDNNVLFJCKY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.5, ALogP 4.39, HBA 7, HBD 0, PSA 71.3, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc([N+](=O)[O-])cc1-3
InChIKey: XERLRWOCXYTJQZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.34, ALogP 4.44, HBA 9, HBD 0, PSA 114.44, QED 0.24
Compound (SMILES): Cc1ccc(C2Oc3ccc([N+](=O)[O-])cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: IIZCJQFJPKOJCG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.47, ALogP 3.99, HBA 9, HBD 0, PSA 114.44, QED 0.28
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Nc1ccc([N+](=O)[O-])cc1-3
InChIKey: GTHCSYYBUUCKLJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548.35, ALogP 4.47, HBA 9, HBD 1, PSA 117.24, QED 0.26
Compound (SMILES): Cc1ccc(C2Oc3cc([N+](=O)[O-])c(Cl)cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: DPJNZDUVKPRIQR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 518.91, ALogP 4.64, HBA 9, HBD 0, PSA 114.44, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc2c(c1)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccc(Br)o1)O2
InChIKey: IQTUORHYHHBSMV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 576.4, ALogP 4.71, HBA 9, HBD 0, PSA 97.6, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc2c(c1)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccc(C)o1)O2
InChIKey: MVMQEXOFACYJAQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.53, ALogP 4.25, HBA 9, HBD 0, PSA 97.6, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc(C(=O)O)cc1-3
InChIKey: GNHIGSRGYXEQEP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells coexpressing YFP-H148Q assessed as inhibition of cAMP agonist-induced iodide influx after 45 mins by fluorescence plate-reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 548.35, ALogP 4.23, HBA 8, HBD 1, PSA 108.6, QED 0.36
Compound (SMILES): CNc1nc2cc(-c3cccc(CC(C)=O)c3)sc2n2c(C)cnc12
InChIKey: OSOBQJBIJAHMTO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.45, ALogP 4.09, HBA 6, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(NC(N)=O)c(C(N)=O)s2)cc1
InChIKey: PYQXCBITORSUDH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.33, ALogP 2.01, HBA 4, HBD 3, PSA 107.44, QED 0.8
Compound (SMILES): NC(=O)Nc1cc(-c2ccsc2)sc1C(N)=O
InChIKey: AZFVZMKCOBJRAW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 267.33, ALogP 2.07, HBA 4, HBD 3, PSA 98.21, QED 0.79
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(O)c2)sc1C(N)=O
InChIKey: GIDGPFNZBRRNRV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.31, ALogP 1.71, HBA 4, HBD 4, PSA 118.44, QED 0.68
Compound (SMILES): CC(C)(C(=O)O)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: RTYXQMMUWJBPMQ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.47, ALogP 5.48, HBA 4, HBD 2, PSA 67.15, QED 0.46
Compound (SMILES): CCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: GJYCFJGZPVJOKR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 413.52, ALogP 5.96, HBA 5, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): CCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: PRMYIDMFDBPNTK-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.58, ALogP 6.74, HBA 5, HBD 1, PSA 56.15, QED 0.23
Compound (SMILES): CCCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: HWUQWWJQASMRAY-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.6, ALogP 7.13, HBA 5, HBD 1, PSA 56.15, QED 0.2
Compound (SMILES): CC(C)OC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: ARPLVMIRPYYABB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 427.55, ALogP 6.35, HBA 5, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): CC(C)(C(=O)OCc1ccccc1)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: GLPULBIVDYAUQN-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.59, ALogP 7.14, HBA 5, HBD 1, PSA 56.15, QED 0.24
Compound (SMILES): CC(C)(C(N)=O)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: DHADYTVQZADBKR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.48, ALogP 4.88, HBA 4, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): CNC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: CJPBDDWMTPIOHJ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.51, ALogP 5.14, HBA 4, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): CC(C)NC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: VKUPJDJTVJDNPB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.56, ALogP 5.92, HBA 4, HBD 2, PSA 58.95, QED 0.39
Compound (SMILES): CN(C)C(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: RMMKCNRVMPRUQW-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.54, ALogP 5.48, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): COc1ccc2cc(Nc3ccc(C(n4ccnc4)C(C)(C)CO)cc3)ccc2c1
InChIKey: JTSQVNPRXLAENY-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.51, ALogP 5.4, HBA 5, HBD 2, PSA 59.31, QED 0.44
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIKey: UXFHVEVFSFZCGS-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 400.48, ALogP 4.96, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): CC(C)(C(=O)O)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIKey: CIPZEHKIDTWFSG-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.46, ALogP 4.88, HBA 5, HBD 2, PSA 80.04, QED 0.49
Compound (SMILES): CNC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIKey: USSPWQGMEIGGND-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.5, ALogP 4.54, HBA 5, HBD 2, PSA 71.84, QED 0.5
Compound (SMILES): Fc1ccc(N2CCN(CCCCn3ccc4ccccc43)CC2)cc1
InChIKey: KRXYVKJBVSRNHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 351.47, ALogP 4.38, HBA 3, HBD 0, PSA 11.41, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1ccc3ccccc31)CC2
InChIKey: HDRNEAMIVJIRBJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 140.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.49, ALogP 4.5, HBA 4, HBD 0, PSA 26.63, QED 0.58
Compound (SMILES): CC(=O)c1ccc2c(ccn2CCCCN2CCN(C3CCCCC3)CC2)c1
InChIKey: VKNQVKGJLRHBSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 381.56, ALogP 4.57, HBA 4, HBD 0, PSA 28.48, QED 0.52
Compound (SMILES): CC(=O)c1ccc2c(ccn2CCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: GLQQUGUBVVQXQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 393.51, ALogP 4.59, HBA 4, HBD 0, PSA 28.48, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1ccc3cc(C(C)=O)ccc31)CC2
InChIKey: VVSUMXAACBWRKL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 14.55 nM (pChEMBL 7.840000152587891)
Descriptors: MW 406.53, ALogP 4.7, HBA 5, HBD 0, PSA 43.7, QED 0.4
Compound (SMILES): c1ccc(-c2cn(CCCCN3CCN(C4CCCCC4)CC3)c3ccccc23)cc1
InChIKey: XQHZYDSGAKUASD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 92.43 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.63, ALogP 6.04, HBA 3, HBD 0, PSA 11.41, QED 0.44
Compound (SMILES): Fc1ccc(N2CCN(CCCCn3cc(-c4ccccc4)c4ccccc43)CC2)cc1
InChIKey: ZKDZDSMZQJYIGS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 222.33 nM (pChEMBL 6.650000095367432)
Descriptors: MW 427.57, ALogP 6.05, HBA 3, HBD 0, PSA 11.41, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccccc3)c3ccccc31)CC2
InChIKey: NZHTXBSKWVCFQC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 713.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 440.59, ALogP 6.16, HBA 4, HBD 0, PSA 26.63, QED 0.31
Compound (SMILES): Fc1ccc(-c2cn(CCCCN3CCN(C4CCCCC4)CC3)c3ccccc23)cc1
InChIKey: KCRWYMDZCWQGNF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 90.87 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.62, ALogP 6.18, HBA 3, HBD 0, PSA 11.41, QED 0.41
Compound (SMILES): Fc1ccc(-c2cn(CCCCN3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1
InChIKey: CMLNSXADDBXCGP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.56, ALogP 6.19, HBA 3, HBD 0, PSA 11.41, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2
InChIKey: SAUWBVJOXSKPQX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 2948.4 nM (pChEMBL 5.53000020980835)
Descriptors: MW 458.58, ALogP 6.3, HBA 4, HBD 0, PSA 26.63, QED 0.29
Compound (SMILES): c1ccc2c(c1)c(-c1ccoc1)cn2CCCCN1CCN(C2CCCCC2)CC1
InChIKey: LCIPPUOTHXMYMD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.59, ALogP 5.63, HBA 4, HBD 0, PSA 24.55, QED 0.48
Compound (SMILES): Fc1ccc(N2CCN(CCCCn3cc(-c4ccoc4)c4ccccc43)CC2)cc1
InChIKey: PEMATLYHNQVAPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.53, ALogP 5.64, HBA 4, HBD 0, PSA 24.55, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccoc3)c3ccccc31)CC2
InChIKey: HDPQGGCUKVMKGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane after 120 mins
Measurement: Ki = 613.66 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.55, ALogP 5.76, HBA 5, HBD 0, PSA 39.77, QED 0.33
Compound (SMILES): CCc1cc([C@@H]2CC(=O)N2c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: YWKSWCPWMZECQV-AWEZNQCLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-labeled geldanamycin from human recombinant HSP90alpha after 24 hrs by fluorescence displacement assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 341.36, ALogP 2.91, HBA 5, HBD 2, PSA 79.23, QED 0.84
Compound (SMILES): CCc1cc(/C=N/c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: CKICRPOAFWWYHW-VCHYOVAHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-labeled geldanamycin from human recombinant HSP90alpha after 24 hrs by fluorescence displacement assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 299.33, ALogP 3.18, HBA 5, HBD 2, PSA 71.28, QED 0.85
Compound (SMILES): CCc1cc(/C=N/c2ccc3c(c2)OCO3)c(O)cc1O
InChIKey: VEGHCLVTJGJUNQ-CAOOACKPSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-labeled geldanamycin from human recombinant HSP90alpha after 24 hrs by fluorescence displacement assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 285.3, ALogP 3.14, HBA 5, HBD 2, PSA 71.28, QED 0.85
Compound (SMILES): COc1cccc(-c2cc(NC(N)=O)c(C(N)=O)s2)c1
InChIKey: TZNIVANCRGBJFY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.33, ALogP 2.01, HBA 4, HBD 3, PSA 107.44, QED 0.8
Compound (SMILES): CC(C)C(O)c1cc(C(=O)Nc2cccc(C#Cc3cc(C(N)=O)c(NC(N)=O)s3)c2)cs1
InChIKey: ACNXLSPUADMRQH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 482.59, ALogP 3.74, HBA 6, HBD 5, PSA 147.54, QED 0.34
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3cccc(N)c3)c2)cc1C(N)=O
InChIKey: GKCMBABUZMJUCY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.47, ALogP 2.57, HBA 5, HBD 5, PSA 153.33, QED 0.33
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3cccc(NC(=O)C(F)(F)F)c3)c2)cc1C(N)=O
InChIKey: NIGYTAKRFUXUNQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 515.47, ALogP 3.49, HBA 5, HBD 5, PSA 156.41, QED 0.33
Compound (SMILES): NC(=O)c1sc(-c2ccccc2)cc1S(=O)(=O)c1ccc(F)cc1
InChIKey: YIYZJVBGTOYWHX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.42, ALogP 3.49, HBA 4, HBD 1, PSA 77.23, QED 0.72
Compound (SMILES): CNC1=Nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2N2C(C)=CNC12
InChIKey: MDVCRDNXXSCQRA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.55, ALogP 1.61, HBA 7, HBD 4, PSA 111.85, QED 0.59
Compound (SMILES): CNC1=Nc2cc(-c3cccc(CC(N)=O)c3)sc2N2C(C)=CNC12
InChIKey: ILOLEBQEKSFTEC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.45, ALogP 2.3, HBA 6, HBD 3, PSA 82.75, QED 0.79
Compound (SMILES): CNC1=Nc2cc(-c3cccc(CN)c3)sc2N2C(C)=CNC12
InChIKey: UIYJIZBIQOKDSA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 325.44, ALogP 2.73, HBA 6, HBD 3, PSA 65.68, QED 0.79
Compound (SMILES): CNC1=Nc2cc(-c3cccc(CCC(=O)O)c3)sc2N2C(C)=CNC12
InChIKey: KDLOHLHNQUFWGR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.46, ALogP 3.29, HBA 6, HBD 3, PSA 76.96, QED 0.77
Compound (SMILES): CNC1=Nc2cc(-c3ccccc3)sc2N2C(C)=CNC12
InChIKey: GKQQGICRIKPLES-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.4, ALogP 3.28, HBA 5, HBD 2, PSA 39.66, QED 0.85
Compound (SMILES): CC1=CNC2C(NCCN3CCCCC3)=Nc3cc(-c4ccccc4)sc3N12
InChIKey: DRCPFHFXRDRXPZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.56, ALogP 4.13, HBA 6, HBD 2, PSA 42.9, QED 0.82
Compound (SMILES): CNC(=O)Nc1cc(-c2ccccc2OC)sc1C(N)=O
InChIKey: COSAPENZINNXAK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.36, ALogP 2.27, HBA 4, HBD 3, PSA 93.45, QED 0.81
Compound (SMILES): CC(=O)c1cc(C#Cc2cccc(NC(=O)C3CC3)c2)sc1NC(N)=O
InChIKey: QNOMKDSWBSGMEE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 367.43, ALogP 3.19, HBA 4, HBD 3, PSA 101.29, QED 0.57
Compound (SMILES): CNC(=O)Nc1cc(-c2cccc(OC)c2)sc1C(N)=O
InChIKey: WTHSSEJAXLDFQE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.36, ALogP 2.27, HBA 4, HBD 3, PSA 93.45, QED 0.81
Compound (SMILES): CC(=O)c1cc(C#Cc2cccc(NC(=O)c3cccc(F)c3)c2)sc1NC(N)=O
InChIKey: ZDMXRCLVRNJOCF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.45, ALogP 4.23, HBA 4, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): CC1=CNC2C(N)=Nc3cc(-c4ccccc4)sc3N12
InChIKey: DPNDYWSLYDLBLA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 282.37, ALogP 3.01, HBA 5, HBD 2, PSA 53.65, QED 0.85
Compound (SMILES): CC(=O)c1cc(C#Cc2cccc(NC(=O)c3ccsc3)c2)sc1NC(N)=O
InChIKey: UAPQRNCGLGJDLP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.49, ALogP 4.15, HBA 5, HBD 3, PSA 101.29, QED 0.45