lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Sc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: TUQIRRWFTAAAKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.87, ALogP 5.72, HBA 4, HBD 4, PSA 102.67, QED 0.3
Compound (SMILES): O=c1[nH]c2nccc(Oc3ccc(NC(=S)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1
InChIKey: QWJTVLQZCAHVHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 479.87, ALogP 5.52, HBA 4, HBD 4, PSA 94.83, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)c1ccccc1
InChIKey: DLQMGHZJQTUQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.35, ALogP 3.3, HBA 4, HBD 3, PSA 99.87, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XPCRMXRVIDPQEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.79, ALogP 4.97, HBA 4, HBD 3, PSA 99.87, QED 0.41
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: AVIKDFLJIFWPHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: LGXOFEQBKJYIPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.5, ALogP 3.57, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)Cc3ccccc32)CC1
InChIKey: DQBQZHQMSBSJGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.53, ALogP 3.58, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3C)cc2)no1
InChIKey: GXZWQEFIAGYAPU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.5, ALogP 3.9, HBA 5, HBD 3, PSA 96.26, QED 0.56
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)no1
InChIKey: RQZXRKDDMOWHSE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.47, ALogP 3.59, HBA 5, HBD 3, PSA 96.26, QED 0.57
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(Br)c3)cc2)no1
InChIKey: QPECIPZOCWPNBP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.37, ALogP 4.36, HBA 5, HBD 3, PSA 96.26, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1cc(Cl)ccc1/N=C/c1coc2ccccc2c1=O
InChIKey: GWBTUQBYLMTTHA-DHRITJCHSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase
Measurement: IC50 = 75930 nM (pChEMBL 4.119999885559082)
Descriptors: MW 387.82, ALogP 5.43, HBA 4, HBD 0, PSA 59.64, QED 0.35
Compound (SMILES): Cc1cccc(/N=C/c2coc3ccccc3c2=O)c1
InChIKey: HBZARBVLCNFQEA-VCHYOVAHSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase
Measurement: IC50 = 67320 nM (pChEMBL 4.170000076293945)
Descriptors: MW 263.3, ALogP 3.85, HBA 3, HBD 0, PSA 42.57, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: XKFCYMQCUANXHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.72, ALogP 7.81, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: RWNZJLAHELGGJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.74, ALogP 8.2, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCC1CC1
InChIKey: OWIWICJORCNNPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: VAAMKXQVJXTDRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 433.63, ALogP 6.23, HBA 4, HBD 2, PSA 67.79, QED 0.27
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1
InChIKey: CJQFLHKXINHNKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4 isoform E receptor expressed in rat C6 cells by liquid scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 622.12, ALogP 3.87, HBA 9, HBD 3, PSA 157.29, QED 0.13
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNCCCc2ccc(CCCNCCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)cc2)CC1
InChIKey: AVRFLKAGKYQYFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4 isoform E receptor expressed in rat C6 cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 984.08, ALogP 5.66, HBA 14, HBD 6, PSA 211.84, QED 0.03
Compound (SMILES): Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(C#CC3CC3)ccc21
InChIKey: ZEVFHALEZXQWMF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 424.43, ALogP 4.39, HBA 4, HBD 1, PSA 64.24, QED 0.38
Compound (SMILES): Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3
InChIKey: FARXPFGGGGLENU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.35, ALogP 3.36, HBA 6, HBD 1, PSA 82.7, QED 0.52
Compound (SMILES): COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1Cl
InChIKey: RXZXNUDSTKUTLV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.83, ALogP 4.15, HBA 5, HBD 1, PSA 73.47, QED 0.52
Compound (SMILES): COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1I
InChIKey: KXVDTKITYDKKPD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 498.28, ALogP 4.1, HBA 5, HBD 1, PSA 73.47, QED 0.34
Compound (SMILES): N#Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIKey: LEMBXLWSTKZAQB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.61, ALogP 5.01, HBA 3, HBD 1, PSA 53.25, QED 0.39
Compound (SMILES): Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIKey: SJKKJIJOXFFDLP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.62, ALogP 5.45, HBA 2, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2.[Br-]
InChIKey: VLBDNNHJSKOGCJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 446.59, ALogP 5.28, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): O=C(CCCCCC(=O)NN/C=C/c1cc(O)ccc1Br)NO
InChIKey: NUDJEZPDACVVOF-CMDGGOBGSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.25, ALogP 2.2, HBA 5, HBD 5, PSA 110.69, QED 0.25
Compound (SMILES): O=C(CCCCCC(=O)NN/C=C/c1ccccc1Br)NO
InChIKey: NAHBVLURQCSLAK-ZHACJKMWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 370.25, ALogP 2.5, HBA 4, HBD 4, PSA 90.46, QED 0.31
Compound (SMILES): COc1cc(/C=C/NNC(=O)CCCCCC(=O)NO)c(Br)cc1O
InChIKey: FSKJOVMZVFTQQU-BQYQJAHWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 416.27, ALogP 2.21, HBA 6, HBD 5, PSA 119.92, QED 0.23
Compound (SMILES): O=C(CCCCCC(=O)NN/C=C/c1ccccc1Cl)NO
InChIKey: BQLNACBDWMLDOW-ZHACJKMWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 325.8, ALogP 2.39, HBA 4, HBD 4, PSA 90.46, QED 0.32
Compound (SMILES): O=C(CCCCCC(=O)NN/C=C/c1ccc(-n2ccnc2)cc1)NO
InChIKey: WMYUTABYVKJAKY-ZHACJKMWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.41, ALogP 1.92, HBA 6, HBD 4, PSA 108.28, QED 0.3
Compound (SMILES): O=C(CCCCCC(=O)NN/C=C/c1cccnc1Br)NO
InChIKey: IMNAVMWWPGIDQI-CSKARUKUSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 371.24, ALogP 1.89, HBA 5, HBD 4, PSA 103.35, QED 0.23
Compound (SMILES): O=C(NO)c1cccnc1
InChIKey: IYCHDNQCHLMLJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 34958 nM (pChEMBL 4.460000038146973)
Descriptors: MW 138.13, ALogP 0.2, HBA 3, HBD 2, PSA 62.22, QED 0.43
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: LBMAEBPZXXNKMZ-VIFPVBQESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli Zn2+ dependent LpxC
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 219.24, ALogP 0.54, HBA 3, HBD 4, PSA 91.14, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3cncn3)cc(C(F)(F)F)c2)CC1
InChIKey: BKWNDDODGPGVCY-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.52, ALogP 3.94, HBA 6, HBD 0, PSA 88.4, QED 0.43
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3ccnn3)cc(C(F)(F)F)c2)CC1
InChIKey: YVSGLBVAKGNNGI-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.52, ALogP 3.94, HBA 6, HBD 0, PSA 88.4, QED 0.43
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3ncon3)cc(C(F)(F)F)c2)CC1
InChIKey: HRWBYOQDRHSHDM-VQTJNVASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.5, ALogP 4.41, HBA 6, HBD 0, PSA 96.61, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)c1cccc(C(F)(F)F)c1
InChIKey: DXSRHZOORONICC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 414.34, ALogP 4.31, HBA 4, HBD 3, PSA 99.87, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)c1cccc(Br)c1
InChIKey: AHLPIFAYJYQNTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.24, ALogP 4.06, HBA 4, HBD 3, PSA 99.87, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)c1cccc(OC(F)(F)F)c1
InChIKey: GSVATPDMIFPBQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.34, ALogP 4.19, HBA 5, HBD 3, PSA 109.1, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)c1cc(F)cc(N2CCOCC2)c1
InChIKey: QFKAWABYQZOQOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.44, ALogP 3.27, HBA 6, HBD 3, PSA 112.34, QED 0.43
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: AWHISEXWZNIVLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.57, ALogP 4.72, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCN1CCN(c2cccc3[nH]cnc23)CC1
InChIKey: XNSRYAXPXINABJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.53, ALogP 3.44, HBA 4, HBD 1, PSA 55.47, QED 0.61
Compound (SMILES): O=C1Cc2ccccc2N1C/C=C\CN1CCN(c2cccc3ccccc23)CC1
InChIKey: GIFYHUSNALLKOZ-WAYWQWQTSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.52, ALogP 4.11, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): O=C1Cc2ccccc2N1C/C=C/CN1CCN(c2cccc3ccccc23)CC1
InChIKey: GIFYHUSNALLKOZ-AATRIKPKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 397.52, ALogP 4.11, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(Cl)c3)cc2)no1
InChIKey: SQSQXNWXVOPLPB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 55800 nM (pChEMBL 4.25)
Descriptors: MW 436.95, ALogP 4.55, HBA 5, HBD 3, PSA 96.26, QED 0.5
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)cc1
InChIKey: AVMUVLRWHODDMT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 447.97, ALogP 4.96, HBA 4, HBD 3, PSA 79.46, QED 0.46
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl
InChIKey: SQESNHVWYPTRES-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 438.99, ALogP 4.71, HBA 5, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: NGAYTPQETINQLO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 424.96, ALogP 4.41, HBA 5, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIKey: VJTHXWKGZRWATQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by intrinsic tryptophan fluorescence titration assay
Measurement: Kd = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 404.54, ALogP 4.06, HBA 5, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): COc1cc(/N=C/c2coc3ccccc3c2=O)ccc1C
InChIKey: GWUXZQOQUBBSNW-VXLYETTFSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase
Measurement: IC50 = 19770 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.32, ALogP 3.86, HBA 4, HBD 0, PSA 51.8, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1/N=C/c1coc2ccccc2c1=O
InChIKey: JHNVXSSFYWVUAO-GIJQJNRQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 65720 nM (pChEMBL 4.179999828338623)
Descriptors: MW 293.28, ALogP 3.24, HBA 4, HBD 1, PSA 79.87, QED 0.75
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC2CC2)c1
InChIKey: NKPLGBDGCIRYGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 431.66, ALogP 6.89, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: XLXFHIMMQKILJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 473.74, ALogP 8.06, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: DIEBGBYDJDEKSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 487.77, ALogP 8.45, HBA 3, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCCc2ccc(O)c(O)c2)c1
InChIKey: PKPJEIOWHFIXMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 555.8, ALogP 8.3, HBA 5, HBD 4, PSA 99.02, QED 0.09
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(C(F)(F)F)ccc45)C(=O)NC3=O)coc12
InChIKey: GBIZRUNOWKGRAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.38, ALogP 4.52, HBA 5, HBD 1, PSA 73.47, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CO)c21
InChIKey: QHRXZUMETMHYMU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 372.38, ALogP 2.98, HBA 5, HBD 2, PSA 84.47, QED 0.54
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21
InChIKey: REWAULXFDBKSQO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 402.41, ALogP 2.48, HBA 6, HBD 3, PSA 104.7, QED 0.46
Compound (SMILES): COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12
InChIKey: HGBNXMUZCGQMOG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 386.41, ALogP 3.64, HBA 5, HBD 1, PSA 73.47, QED 0.54
Compound (SMILES): CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
InChIKey: TVLSRXXIMLFWEO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.67, ALogP 4.6, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3Br)(CC1)CC2.[Br-]
InChIKey: OYRRUMWUKNIZRJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 507.49, ALogP 5.9, HBA 2, HBD 1, PSA 29.46, QED 0.3
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(Br)c3)(CC1)CC2.[Br-]
InChIKey: ZZGRUJIGZVAXHU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 507.49, ALogP 5.9, HBA 2, HBD 1, PSA 29.46, QED 0.3
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3F)(CC1)CC2.[Br-]
InChIKey: YTIXDYJVHDWDOY-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 446.59, ALogP 5.28, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): OC(c1ccc(F)cc1)(c1ccc(F)cc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: POQXKEIISDGWLM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 464.58, ALogP 5.42, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(CCCCC(=O)NN/C=C/c1ccc(O)cc1Br)NO
InChIKey: APQWBYDYPKGXAM-BQYQJAHWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 372.22, ALogP 1.81, HBA 5, HBD 5, PSA 110.69, QED 0.27
Compound (SMILES): O=C(CCCCC(=O)NN/C=C/c1cc(O)ccc1Br)NO
InChIKey: WCLZMSJWICZIIG-BQYQJAHWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.22, ALogP 1.81, HBA 5, HBD 5, PSA 110.69, QED 0.27
Compound (SMILES): COc1cc(/C=C/NNC(=O)CCCCC(=O)NO)c(Br)cc1O
InChIKey: RPONVRVBJAIRSB-VOTSOKGWSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 402.25, ALogP 1.82, HBA 6, HBD 5, PSA 119.92, QED 0.24
Compound (SMILES): O=C(CCCCC(=O)NN/C=C/c1ccc(Br)cc1)NO
InChIKey: SAMOHGRSZIWWEB-MDZDMXLPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.22, ALogP 2.11, HBA 4, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): O=C1NC(=O)c2ccccc2/C1=C/NCc1ccc(O)c(O)c1
InChIKey: IZEARPXQOBMDEK-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.31, ALogP 1.5, HBA 5, HBD 4, PSA 98.66, QED 0.39
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: QZTFECCCTAQCHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.45, ALogP 4.14, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1
InChIKey: NYZNFOXDFMTATA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.51, ALogP 2.72, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: QPSXJPGVOLOXMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.35, ALogP 3.41, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: YCYPTKGWJASRLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.52, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: FVKOQIAHRJRIQI-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.53, ALogP 4.75, HBA 4, HBD 1, PSA 86.37, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2)CC1
InChIKey: GFYAPNPWRHIAKF-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.53, ALogP 4.75, HBA 4, HBD 1, PSA 86.37, QED 0.45
Compound (SMILES): Cc1n[nH]cc1-c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: MPCLARAFXPQZQF-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.56, ALogP 5.06, HBA 4, HBD 1, PSA 86.37, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: YSNDGOYIJQELQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 360.37, ALogP 3.22, HBA 4, HBD 3, PSA 99.87, QED 0.51
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)c1
InChIKey: CRLXNFWDRUEBSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 3.23, HBA 5, HBD 3, PSA 109.1, QED 0.47
Compound (SMILES): O=C(Cc1cc(F)cc(F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: XNPMWPCNGMMORC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.35, ALogP 3.5, HBA 4, HBD 3, PSA 99.87, QED 0.48
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: VRQFFACDPWVTIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.37, ALogP 4.12, HBA 5, HBD 3, PSA 109.1, QED 0.41
Compound (SMILES): O=C1Cc2ccccc2N1CC#CCN1CCN(c2cccc3ccccc23)CC1
InChIKey: XYQICMLZHAIYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.51, ALogP 3.55, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): O=C1Cc2ccccc2N1Cc1cccc(CN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: XNXNUDBDHIHMLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.58, ALogP 5.25, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): O=C1Cc2ccccc2N1Cc1ccc(CN2CCN(c3cccc4ccccc34)CC2)cc1
InChIKey: HKGRPZCFNRUNDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.58, ALogP 5.25, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCC(c2ccccc2)CC1
InChIKey: KHDJJPKYJGGNDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.49, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=c1c(/C=N/c2ncccc2O)coc2ccccc12
InChIKey: DPFBUBHHNDHBKW-CAOOACKPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 266.26, ALogP 2.64, HBA 5, HBD 1, PSA 75.69, QED 0.72
Compound (SMILES): O=C1N=C2N=CC=C2C(=O)N1
InChIKey: CCUNTMAWJCQEDU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate measured after 10 mins at 30 degC by spectrophotometric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 149.11, ALogP -0.35, HBA 3, HBD 1, PSA 70.89, QED 0.51
Compound (SMILES): O=C(CS)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: JALQHWDJULITDF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 267.74, ALogP 2.6, HBA 3, HBD 3, PSA 57.78, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: IIKSZRFVYVTNHL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 1804 nM (pChEMBL 5.739999771118164)
Descriptors: MW 235.67, ALogP 2.69, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCc2ccc(O)c(OC)c2)c1
InChIKey: SVEKJIAEDDEYJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 555.8, ALogP 8.56, HBA 5, HBD 3, PSA 88.02, QED 0.13
Compound (SMILES): COCc1cccc2c(C3=C(c4coc5cc(CO)ccc45)C(=O)NC3=O)cn(C)c12
InChIKey: SYDMGVUQGZKVBH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 416.43, ALogP 3.13, HBA 6, HBD 2, PSA 93.7, QED 0.49
Compound (SMILES): CCOC(=O)CCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12
InChIKey: NTBZBLYGADQZHY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 442.47, ALogP 3.99, HBA 6, HBD 1, PSA 90.54, QED 0.36
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCC(=O)O)c21
InChIKey: WLCGQIDCJUYXSX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.42, ALogP 3.51, HBA 5, HBD 2, PSA 101.54, QED 0.49
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(O)c21
InChIKey: GUCSYYMRPJFWDL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 358.35, ALogP 3.2, HBA 5, HBD 2, PSA 84.47, QED 0.54
Compound (SMILES): CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIKey: MQHLMHIZUIDKOO-AYHJJNSGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.52, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1cccc(C(O)(c2cccc(OC)c2)C23CC[N+](CCOCc4ccccc4)(CC2)CC3)c1.[Br-]
InChIKey: FQGXKIQQELWWLZ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 488.65, ALogP 5.16, HBA 4, HBD 1, PSA 47.92, QED 0.32
Compound (SMILES): OC(c1cccc(F)c1)(c1cccc(F)c1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: FTFQOHPIVJFSFN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 464.58, ALogP 5.42, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)cc2)C23CC[N+](CCOCc4ccccc4)(CC2)CC3)cc1.[Br-]
InChIKey: GYBJLQNXDYKARM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 488.65, ALogP 5.16, HBA 4, HBD 1, PSA 47.92, QED 0.32
Compound (SMILES): Cc1ccc(C(O)(c2ccc(C)cc2)C23CC[N+](CCOCc4ccccc4)(CC2)CC3)cc1.[Br-]
InChIKey: CFXRBEDIYVRMIQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 456.65, ALogP 5.76, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): O=C1NC(=O)c2ccccc2/C1=C/NCc1ccc(O)cc1
InChIKey: YUSZALWWAUHWNF-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 294.31, ALogP 1.79, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C1NC(=O)c2ccccc2/C1=C/NCc1cccc(O)c1
InChIKey: MMHDKPBOSFIQOG-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 294.31, ALogP 1.79, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccccc32)cc1O
InChIKey: BJEHRWOPXIHXCX-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.34, ALogP 1.8, HBA 5, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(F)cc32)cc1O
InChIKey: GRBRDFJFENTNRI-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 342.33, ALogP 1.94, HBA 5, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Cl)cc32)cc1O
InChIKey: BRUYFWSHHYMOMJ-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.78, ALogP 2.45, HBA 5, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)NC1CN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: OAFBBLQLICKSQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.4, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: PLDPMGKDBWCPST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.56, ALogP 3.77, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: AYYDIDDDTKUDTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.27, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CC(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: HIEVSAGIEPLFDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.4, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3noc(=O)[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: CGKBQNDTELRHHP-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 590.5, ALogP 3.7, HBA 6, HBD 1, PSA 116.58, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3n[nH]c(=O)o3)cc(C(F)(F)F)c2)CC1
InChIKey: YPLLQFURTJRZES-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 590.5, ALogP 3.7, HBA 6, HBD 1, PSA 116.58, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3n[nH]c(=O)[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: XWJPOGCJDVNBSA-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 589.52, ALogP 3.44, HBA 5, HBD 2, PSA 119.23, QED 0.44
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: NPRDYVFWWBTECJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.37, ALogP 4.24, HBA 4, HBD 3, PSA 99.87, QED 0.44
Compound (SMILES): O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1
InChIKey: VFYIAFXPHYDOSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.84, ALogP 4.52, HBA 5, HBD 3, PSA 116.94, QED 0.38
Compound (SMILES): O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2[nH]1
InChIKey: GUXCOLKEGMSMNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 382.4, ALogP 2.84, HBA 5, HBD 3, PSA 116.94, QED 0.49
Compound (SMILES): O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)c2[nH]1
InChIKey: WVZSPNYTVKVOGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.85, ALogP 3.5, HBA 5, HBD 3, PSA 116.94, QED 0.46
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCCC(c2ccccc2)C1
InChIKey: ZKPFKNIFSQQQET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 348.49, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCc2ccccc2C1
InChIKey: ZKQSMCWUMUQKCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.44, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2N1CCCN1CCc2ccccc2C1
InChIKey: FMSOQNHSEFQTDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 306.41, ALogP 3.02, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): O=C1Cc2ccccc2N1CCN1CCc2ccccc2C1
InChIKey: UZPCTHGHFJIDPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.38, ALogP 2.63, HBA 2, HBD 0, PSA 23.55, QED 0.87