lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: XLIAJTYUKXFSJS-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 490.57, ALogP 3.03, HBA 9, HBD 2, PSA 117.63, QED 0.56
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: UTIWIXSCWJJPJB-FGZHOGPDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 588.72, ALogP 2.78, HBA 11, HBD 2, PSA 124.11, QED 0.44
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: JODYFYSTHIYITN-DHIUTWEWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 587.73, ALogP 3.38, HBA 10, HBD 2, PSA 111.22, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: CRPBRHLJMIPXTQ-DNQXCXABSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 615.78, ALogP 4.16, HBA 10, HBD 2, PSA 111.22, QED 0.4
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(CN(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: HJEBTNWYYOYFPM-NHCUHLMSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.68, ALogP 3.69, HBA 9, HBD 2, PSA 107.98, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: VVMPOCLKGFBZER-FGZHOGPDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 576.7, ALogP 3.57, HBA 10, HBD 2, PSA 117.21, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: PXSMNVPKWLGGBS-DHIUTWEWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.43
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: ANWOYUPFMOJPEZ-DNQXCXABSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 643.79, ALogP 3.8, HBA 10, HBD 2, PSA 128.29, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIKey: FTGGQWUZBZJPHS-WOJBJXKFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 560.66, ALogP 3.33, HBA 9, HBD 2, PSA 125.05, QED 0.47
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)nc(C2CCOCC2)n1
InChIKey: DZZPVIOERIZDNA-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 573.7, ALogP 3.45, HBA 10, HBD 2, PSA 120.87, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nc(C2CCOCC2)n1
InChIKey: LCENFJFNEOFBCJ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 572.71, ALogP 4.05, HBA 9, HBD 2, PSA 107.98, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)cc3)cc2)nc(C2CCOCC2)n1
InChIKey: GYCIIGYCIFEYFA-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 558.69, ALogP 3.71, HBA 9, HBD 3, PSA 116.77, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)nc(C2CCOCC2)n1
InChIKey: YHJPQQAQUNHBPK-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 600.77, ALogP 4.83, HBA 9, HBD 2, PSA 107.98, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(C2CCOCC2)n1
InChIKey: XACUZCZRNNOQMH-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 600.72, ALogP 3.69, HBA 9, HBD 2, PSA 125.05, QED 0.44
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5CCOC[C@H]5C)n4)cc3)cc2)CC1
InChIKey: VYYATPJQKLXUAP-XMMPIXPASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of rat brain mTOR assessed as p70S6k-GST protein phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 628.78, ALogP 4.47, HBA 9, HBD 2, PSA 125.05, QED 0.39
Compound (SMILES): CN1CCC(c2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)CC1
InChIKey: XVMHQRZQSNTHKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.42, ALogP 4.97, HBA 3, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CN1CCC(c2[nH]nc(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)CC1
InChIKey: OCCAGIJVJIBTPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.42, ALogP 4.97, HBA 3, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccc(-c2n[nH]c(C3CCN(C)CC3)c2-c2ccncc2)cc1
InChIKey: NHAUEEJNXMIPKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 332.45, ALogP 4.26, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1cccc(-c2n[nH]c(C3CCN(C)CC3)c2-c2ccncc2)c1
InChIKey: YHIXTLKAKCYDJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 332.45, ALogP 4.26, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: ZINGHIPCXWTDLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 382.9, ALogP 3.96, HBA 4, HBD 2, PSA 65.04, QED 0.7
Compound (SMILES): COc1cc(CCCNC(C)=O)ccc1O
InChIKey: YOLSQHAXCLGSKL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 223.27, ALogP 1.47, HBA 3, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): COc1cccc(COc2ccc(CCCNC(C)=O)cc2OC)c1
InChIKey: RFHWEPWAIFIXJW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 343.42, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.71
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
InChIKey: MHJBZVSGOZTKRH-IZHYLOQSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant placental aromatase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 373.5, ALogP 5.36, HBA 3, HBD 2, PSA 41.49, QED 0.41
Compound (SMILES): Cc1cncc(CC2=C(CCN(C)C)Cc3ccccc32)n1
InChIKey: IVVSQFRLZUQKBC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): CCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JFOGNLDWQBZRQJ-NGJRWZKOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as p-nitrophenolate accumulation preincubated for 10 mins before p-nitrophenyl-beta-d-glucopyranoside addition measured after 10 mins by fluorescence spectrophotometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 175.23, ALogP -1.16, HBA 4, HBD 4, PSA 72.72, QED 0.43
Compound (SMILES): CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZSNFEMNRWFDMNU-HOTMZDKISA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human beta-glucocerebrosidase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CCCCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CNCWFVJLRHKDJX-YBXAARCKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as p-nitrophenolate accumulation preincubated for 10 mins before p-nitrophenyl-beta-d-glucopyranoside addition measured after 10 mins by fluorescence spectrophotometry
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccncc1)C(=O)OCc1ccccc1
InChIKey: BCSIHUNVUSFRLY-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.41, ALogP 2.75, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccsc1)C(=O)OCc1ccccc1
InChIKey: ZGBCANXCDKJHJR-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.45, ALogP 3.42, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(C)cc1)C(=O)OCc1ccccc1
InChIKey: OAWCHBXEFXVIEN-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.45, ALogP 3.66, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): COc1ccc(CC2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1
InChIKey: QWUPCCXKZNXDBJ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.45, ALogP 3.36, HBA 4, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1
InChIKey: ZGAKVJHXDPZTOY-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.42, ALogP 4.37, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): NNC(O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1c(F)c(F)c(F)c(F)c1F
InChIKey: CZAKJQBUQGUHQT-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 422.33, ALogP 1.63, HBA 5, HBD 5, PSA 134.23, QED 0.11
Compound (SMILES): CN1CCC(n2c(CN(C)C3CCCc4cccnc43)nc3ccccc32)CC1
InChIKey: FFROZRURSWKTSQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of human CXCR4
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.55, ALogP 4.21, HBA 5, HBD 0, PSA 37.19, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2c(C)nn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: NISZJNAEAPTRHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.47, ALogP 4.18, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2Cl)cc2cnn(-c3c(F)cccc3F)c21
InChIKey: SBVVPLRDGQGTMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.86, ALogP 4.22, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: AMMFJRHKDLEQCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 452.44, ALogP 4.01, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: QASNDHGPPPPIOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 394.38, ALogP 3.08, HBA 5, HBD 1, PSA 82.91, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: DMKMKCDASKTBRN-GBTQTLIESA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.29, ALogP 1.68, HBA 8, HBD 2, PSA 115.03, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: MNYPSYJHVXNBMF-CGXZTUQUSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 494.73, ALogP 2.34, HBA 8, HBD 2, PSA 115.03, QED 0.56
Compound (SMILES): CCC(=O)C1(c2ccccc2)CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: GSPDXSBHKVFVGG-QZTJIDSGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.46, ALogP 3.3, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4c(C)n[nH]c4c3)CC1)O2
InChIKey: SFTYVWKSSUOPMW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.45, ALogP 3.52, HBA 5, HBD 1, PSA 84.52, QED 0.71
Compound (SMILES): CCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(C)c(C)cc2O3)cc2cn[nH]c12
InChIKey: HAQUGOAYIOFJRP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 417.51, ALogP 4.38, HBA 4, HBD 1, PSA 75.29, QED 0.67
Compound (SMILES): CCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(OC)cccc2O3)cc2cn[nH]c12
InChIKey: WNWMBBOWDDUFOF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 419.48, ALogP 3.77, HBA 5, HBD 1, PSA 84.52, QED 0.7
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]nc(C)c4c3)CC1)O2
InChIKey: SFQNJYPSTQRBCJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.48, ALogP 3.83, HBA 5, HBD 1, PSA 84.52, QED 0.68
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(O)n3)cc2)n1
InChIKey: CQGYWEOGNSVKSP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 349.48, ALogP 4.94, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(N)n3)cc2)n1
InChIKey: CDWIMKPECRQBRI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 348.49, ALogP 4.82, HBA 3, HBD 2, PSA 67.59, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C#N)n3)cc2)n1
InChIKey: MVQMDJWCPZYYJP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.49, ALogP 5.11, HBA 3, HBD 1, PSA 65.36, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: KYTBMJJCUATLFE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.47, ALogP 5.37, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccns3)cc2)n1
InChIKey: GRCKAQPBPSKRBX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: LOJBBIAOHTVLEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 368.23, ALogP 4.87, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: UATWOAYHIISFBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.25, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
InChIKey: CMRVVFISLQYZNR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 452.95, ALogP 6.03, HBA 6, HBD 2, PSA 81.65, QED 0.33
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1
InChIKey: PDJLJWDUNPWSBA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 506.05, ALogP 6.44, HBA 6, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1
InChIKey: JUOGTZUVNDFPCE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 505.06, ALogP 6.47, HBA 6, HBD 3, PSA 85.33, QED 0.19
Compound (SMILES): COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: YWQKKXCQKRAICT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.92, ALogP 4.62, HBA 4, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): COCCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: WLBLFYZQNPYCCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 410.95, ALogP 5.01, HBA 4, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: KQAVUCRLPGIYGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.92, ALogP 3.18, HBA 4, HBD 2, PSA 104.97, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: PDHAKQLCRAEXKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.93, ALogP 3.93, HBA 4, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): O=C(O)CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: XEQCXVDHGCIQKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.88, ALogP 4.06, HBA 4, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): Cc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21
InChIKey: LLKGAHXEIBHUNC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): Cc1cnc(CC2=C(CCN(C)C)Cc3ccccc32)cn1
InChIKey: LCEUDZGEEHIOMS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21
InChIKey: QKNADAQNYDFJFJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccccc2C1
InChIKey: JYRXHQCPLUTCMM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CN(C)CCC1=C(Cc2ncccn2)c2ccccc2C1
InChIKey: SNPICWUEPVAZAM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CNCWFVJLRHKDJX-RMPHRYRLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase preincubated for 10 mins before 4-methylumbelliferyl-betaD-glucopyranoside addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JVCIUBNETYXXOR-ZNSHCXBVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as p-nitrophenolate accumulation preincubated for 10 mins before p-nitrophenyl-beta-d-glucopyranoside addition measured after 10 mins by fluorescence spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 217.31, ALogP 0.01, HBA 4, HBD 4, PSA 72.72, QED 0.49
Compound (SMILES): CCCCCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WVYPOMDXOXCTJU-MQYQWHSLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as p-nitrophenolate accumulation preincubated for 10 mins before p-nitrophenyl-beta-d-glucopyranoside addition measured after 10 mins by fluorescence spectrophotometry
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 259.39, ALogP 1.18, HBA 4, HBD 4, PSA 72.72, QED 0.49
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIKey: XBNKNACFODRULP-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.41, ALogP 3.49, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIKey: JFJYCQYCQYPTAV-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 371.86, ALogP 4.01, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OCc1ccccc1
InChIKey: XFXZWVGQXNFWDE-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.51, ALogP 2.76, HBA 5, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1
InChIKey: FBNCSUZBGQASMG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.47, ALogP 1.57, HBA 6, HBD 0, PSA 93.22, QED 0.62
Compound (SMILES): CC(C)N1CCC[C@H](Cn2c(CN(C)[C@H]3CCCc4cccnc43)nc3ccccc32)C1
InChIKey: QSKQVYGGIODIIN-OFVILXPXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of human CXCR4
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.63, ALogP 5.06, HBA 5, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NC2(C)CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: BVVDNNRTLLGBLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 448.47, ALogP 4.26, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: UXETXPAEAHPUNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 461.43, ALogP 4.22, HBA 7, HBD 1, PSA 94.95, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O
InChIKey: GYWNOAVEKDTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha by scintillation proximity assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 416.46, ALogP 3.73, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: LMNYHONHRLWHOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.37, ALogP 3.68, HBA 5, HBD 1, PSA 77.12, QED 0.57
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(C(N)=O)nc4c3)CC1)O2
InChIKey: ZYVJMXHKISGGOQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.45, ALogP 2.31, HBA 6, HBD 2, PSA 127.61, QED 0.65
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]cnc4c3)CC1)O2
InChIKey: KSSPNAZKQNRMKC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.43, ALogP 3.21, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]cnc4c3)CC1)O2
InChIKey: NHOXYJIQUZUURO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 405.45, ALogP 3.52, HBA 5, HBD 1, PSA 84.52, QED 0.71
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(C)nc4c3)CC1)O2
InChIKey: ODAVZTIHKPRRJE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.45, ALogP 3.52, HBA 5, HBD 1, PSA 84.52, QED 0.71
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3csnn3)cc2)n1
InChIKey: APZIDMYPKSRDGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 340.5, ALogP 4.69, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnsc3)cc2)n1
InChIKey: WAJFKFSHTYDHTE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnccn3)cc2)n1
InChIKey: WMYBOXWNDQSHHB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.47, ALogP 4.63, HBA 3, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cccn3)cc2)n1
InChIKey: IHPQVRDFFGMWRN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 322.46, ALogP 4.36, HBA 3, HBD 1, PSA 46.5, QED 0.7
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cncn3)cc2)n1
InChIKey: FUZUDDMIKYZEQI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ccnn3)cc2)n1
InChIKey: KEVUKBLXWDZLED-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: PHFAEZLTGYDQNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.35, ALogP 5.02, HBA 4, HBD 2, PSA 57.26, QED 0.56
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: QKNUBNZRMFTLIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.33, ALogP 4.42, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: ZQYQKUIFZATHRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.46, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.42
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1
InChIKey: PBMMEMHFZBWZEJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 519.09, ALogP 6.86, HBA 6, HBD 3, PSA 85.33, QED 0.17
Compound (SMILES): Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO
InChIKey: BWTCKKGQSUGPNA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 513.99, ALogP 5.45, HBA 8, HBD 2, PSA 108.31, QED 0.27
Compound (SMILES): Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO
InChIKey: OBJNEXKJNRYAJJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 513, ALogP 5.49, HBA 8, HBD 3, PSA 111.11, QED 0.24
Compound (SMILES): CC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: VCXWHUFKKZDTOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 380.88, ALogP 4.52, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: FOAIHZWTVRCBAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.88, ALogP 3.49, HBA 4, HBD 2, PSA 82.11, QED 0.71
Compound (SMILES): COCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: DMSZROMUVZKINV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 410.91, ALogP 4.14, HBA 4, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CN(C)CC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIKey: AJSYPQYHRHMICL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.95, ALogP 4.06, HBA 4, HBD 1, PSA 65.12, QED 0.67
Compound (SMILES): CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: WYWOBCJMDNZHAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 353.86, ALogP 4, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc21
InChIKey: VNNFGZRIODMCIW-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1nccs1
InChIKey: DTQWVENQVGQFAP-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 298.46, ALogP 4.21, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1csc([C@H](C)C2=C(CCN(C)C)Cc3ccccc32)n1
InChIKey: SQDIKQKCDLMHCF-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: CZXWYWSRENNIBD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: VWGHJDXVTAUEQY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1
InChIKey: UUEDQZRCAVWNIH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at histamine H1 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): O=c1[nH]nc(SCc2ccccc2)c(=O)[nH]1
InChIKey: OIJCGUQZJJNSLM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.27, ALogP 0.75, HBA 4, HBD 2, PSA 78.61, QED 0.77
Compound (SMILES): CCc1nc(CN2CCN(c3cncc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: YUZYLRYHIULMSV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.63, ALogP 4.84, HBA 5, HBD 2, PSA 76.73, QED 0.45
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4nc(-c5ccc(C(C)(C)C)cc5)cn34)CC2)c(C)[nH]1
InChIKey: JDDQKWHDEUDANN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.64, ALogP 5.21, HBA 5, HBD 1, PSA 52.46, QED 0.45
Compound (SMILES): CCc1nc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: QMCIWSPCULJWEO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 456.64, ALogP 5.21, HBA 5, HBD 1, PSA 52.46, QED 0.45
Compound (SMILES): NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
InChIKey: WOHISNQXTSCFOC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.53, ALogP 4.5, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(C#N)cc1)C(=O)OCc1ccccc1
InChIKey: SSXLGUJQULCFLD-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.43, ALogP 3.23, HBA 4, HBD 0, PSA 70.4, QED 0.77
Compound (SMILES): CC(=O)N1CCCC1(Cc1cccc(C#N)c1)C(=O)OCc1ccccc1
InChIKey: LFTTZRMZCVPKGF-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 362.43, ALogP 3.23, HBA 4, HBD 0, PSA 70.4, QED 0.77
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1C#N)C(=O)OCc1ccccc1
InChIKey: MCPABBXFSOEADZ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.43, ALogP 3.23, HBA 4, HBD 0, PSA 70.4, QED 0.77