lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: FSYXVLMRBONNFA-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.66, ALogP 5.41, HBA 4, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: MWUCVKDLGAYKNO-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.67, ALogP 4.71, HBA 4, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIKey: UAMIOXFYSOXLHT-PBHICJAKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.44, ALogP 2.88, HBA 4, HBD 2, PSA 89.53, QED 0.43
Compound (SMILES): CCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIKey: FKBOBGSCOIIFGD-CJNGLKHVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 344.42, ALogP 2.49, HBA 4, HBD 2, PSA 89.53, QED 0.46
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIKey: RVDPUENQQQYFQZ-QAPCUYQASA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.47, ALogP 3.27, HBA 4, HBD 2, PSA 89.53, QED 0.31
Compound (SMILES): O=CN(O)C[C@@H](CC1CC1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIKey: LZHNVLKCFOLVSY-PBHICJAKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.43, ALogP 2.49, HBA 4, HBD 2, PSA 89.53, QED 0.45
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIKey: SIXHKCFBCKWWOC-XLIONFOSSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.46, ALogP 2.93, HBA 4, HBD 2, PSA 89.53, QED 0.37
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)cc(Cl)c2)cc1C1CC1
InChIKey: RRQKYBRIIQLPRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F
InChIKey: OGBMWKQQWRTZMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.27, ALogP 5.31, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN3C(=O)C4(CCOCC4)c4ccccc43)cc1C2
InChIKey: MGYGQVKAZWNFAF-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.52, ALogP 1.74, HBA 5, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): CN1C[C@@H](NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
InChIKey: RHPFRSVVYGFARI-IEXUWNMDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 536.61, ALogP 2.91, HBA 8, HBD 2, PSA 117.51, QED 0.48
Compound (SMILES): NCCCCCCNCCOc1ccc(Br)cc1NC(=O)Cc1cccc2ccccc12
InChIKey: CIUOTWYZNOCJOF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 498.47, ALogP 5.27, HBA 4, HBD 3, PSA 76.38, QED 0.28
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cc(Br)ccc1OCCNC1CCCCC1
InChIKey: ZJXXIIDAYAWUPY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 47090 nM (pChEMBL 4.329999923706055)
Descriptors: MW 481.43, ALogP 6.08, HBA 3, HBD 2, PSA 50.36, QED 0.38
Compound (SMILES): C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)[C@@H](C)CN1S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIKey: KACSTWQIBSIPEF-YJPQMCDFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.56, ALogP 3.72, HBA 5, HBD 0, PSA 70.58, QED 0.67
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1C[C@@H]3C[C@H]1CN3c1ccc(C(F)(F)F)cn1)C(=O)C2
InChIKey: WSYMTCOOLVHJCL-WJCADGGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 457.52, ALogP 3.09, HBA 5, HBD 0, PSA 70.58, QED 0.7
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DTBUEBKOQDXNFV-BXTJHSDWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.53, ALogP 3.34, HBA 5, HBD 0, PSA 70.58, QED 0.69
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DTBUEBKOQDXNFV-STXHMFSFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.53, ALogP 3.34, HBA 5, HBD 0, PSA 70.58, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to SRC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to SRC
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33
Compound (SMILES): Cc1c(-c2nnc(C(C)c3ccccc3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: LOBFAITZAICISW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 509.82, ALogP 8.01, HBA 5, HBD 0, PSA 56.74, QED 0.24
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccccc4)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: JPHMCWUDQKFPCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 580.31, ALogP 8.3, HBA 5, HBD 0, PSA 56.74, QED 0.2
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccccc4)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: JNKHUNSIDZYTDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 596.38, ALogP 8.77, HBA 5, HBD 0, PSA 43.6, QED 0.2
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(OC)cc4)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: OQFPWQARGWWEKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 626.41, ALogP 8.78, HBA 6, HBD 0, PSA 52.83, QED 0.18
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(C)cc4)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: PJHPUCIKQGSILS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 610.41, ALogP 9.08, HBA 5, HBD 0, PSA 43.6, QED 0.19
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: WNZHBEMIOXRMIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 556.57, ALogP 4.32, HBA 6, HBD 2, PSA 122.4, QED 0.31
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NC(=O)COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12
InChIKey: LYNNFUARWQVRPL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 539.59, ALogP 3.64, HBA 8, HBD 2, PSA 148.43, QED 0.32
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: GNNFISJQCCTGJK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 555.03, ALogP 4.69, HBA 6, HBD 2, PSA 122.4, QED 0.3
Compound (SMILES): Brc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.05248 nM (pChEMBL 10.279999732971191)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.02692 nM (pChEMBL 10.569999694824219)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.02399 nM (pChEMBL 10.619999885559082)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): COc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): O=C(Nc1ccc(O)cc1[N+](=O)[O-])c1cc(Cl)ccc1O
InChIKey: OHDHEIYNYTUBMD-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.68, ALogP 2.91, HBA 5, HBD 3, PSA 112.7, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])c1ccccc1O
InChIKey: OOHAKVXWIBBCMJ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 334.33, ALogP 4.22, HBA 4, HBD 2, PSA 92.47, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1O
InChIKey: DFZYFPQNTOHICU-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 292.68, ALogP 3.21, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): Oc1ccc(Cl)cc1Cn1cc(Cc2ccccc2)nn1
InChIKey: HTTPBLCYNOZHSE-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 299.76, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1O
InChIKey: PTBAZLJPSSJIEM-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 274.23, ALogP 2.26, HBA 5, HBD 3, PSA 112.7, QED 0.45
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)nc2)C[C@H](C)N1
InChIKey: CEXBQWBYMNLJFT-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.65, ALogP 4.79, HBA 5, HBD 2, PSA 60.5, QED 0.51
Compound (SMILES): C[C@@H]1CN(Cc2cnc(-c3ccccc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)s2)C[C@H](C)N1
InChIKey: DJJRIEUTPKRVNX-BGYRXZFFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.68, ALogP 4.85, HBA 6, HBD 2, PSA 60.5, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BKNPWPRZETXJRA-OYRHEFFESA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.63, ALogP 3.91, HBA 6, HBD 2, PSA 65.43, QED 0.55
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIKey: QDDZLTVSNABZIK-ZBFHGGJFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.43, ALogP 3.15, HBA 5, HBD 1, PSA 86.88, QED 0.44
Compound (SMILES): CCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIKey: QLCRSYUVCFYIBU-HIFRSBDPSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 345.4, ALogP 2.76, HBA 5, HBD 1, PSA 86.88, QED 0.47
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIKey: MRDSCHQXYLDNSX-WBVHZDCISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.45, ALogP 3.54, HBA 5, HBD 1, PSA 86.88, QED 0.31
Compound (SMILES): O=CN(O)C[C@@H](CC1CC1)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIKey: DPXBZUPCBINZLE-ZBFHGGJFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.41, ALogP 2.76, HBA 5, HBD 1, PSA 86.88, QED 0.47
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIKey: QTRSCHRIEVLLAQ-MJGOQNOKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 393.44, ALogP 3.2, HBA 5, HBD 1, PSA 86.88, QED 0.38
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: XCSLRYGWAPFQHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.83, ALogP 4.65, HBA 4, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2)cc1C(F)(F)F
InChIKey: HZTRJTGVZCBDNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 397.37, ALogP 4.14, HBA 4, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1
InChIKey: OVVYXZVWNGQLQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 427.85, ALogP 4.96, HBA 4, HBD 2, PSA 63.25, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1
InChIKey: KMMNRCMXKWDRNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 443.85, ALogP 4.66, HBA 5, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCC2)cn1
InChIKey: MMKZUMQWHYJFRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.83, ALogP 5.04, HBA 4, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: NPVWCAICMFQSJF-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 502.53, ALogP 3.21, HBA 7, HBD 2, PSA 110.91, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccncn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: RIWBPOKEPFFMJB-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 503.52, ALogP 2.6, HBA 8, HBD 2, PSA 123.8, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)n(C2CCOC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: ZBZITUCFAIMGPC-GPIXMLASSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.54, ALogP 2.79, HBA 7, HBD 2, PSA 107.25, QED 0.45
Compound (SMILES): CN1C[C@@H](NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN(CCCc2ccc(F)cc2)C2CC2)OC1=O
InChIKey: QPLIYSHBLNDLCU-RPWUZVMVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 536.61, ALogP 3.05, HBA 8, HBD 2, PSA 117.51, QED 0.41
Compound (SMILES): CCCN(CCCc1ccc(F)cc1)C[C@@H]1OC(=O)N(C)C[C@H]1NC(=O)Nc1nc(C)cs1
InChIKey: IETOCDITJQQYHS-UXHICEINSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 477.61, ALogP 3.88, HBA 6, HBD 2, PSA 86.8, QED 0.54
Compound (SMILES): CN1CC(C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
InChIKey: OTSUKARJPJAFRM-UEHGGBRMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 550.64, ALogP 3.3, HBA 8, HBD 2, PSA 117.51, QED 0.46
Compound (SMILES): CN1CC(C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O.Cl
InChIKey: YCFVYJUGRZBNKN-UNRBIGBYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 550.64, ALogP 3.3, HBA 8, HBD 2, PSA 117.51, QED 0.46
Compound (SMILES): Cc1csc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIKey: PUMZOGIVDCNTEI-ZGIGLSJSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 489.62, ALogP 3.88, HBA 6, HBD 2, PSA 86.8, QED 0.64
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)C(CO)C1)C(=O)C2
InChIKey: QUVULUYPTZVMEY-RBKVJPRLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.53, ALogP 2.31, HBA 6, HBD 1, PSA 90.81, QED 0.7
Compound (SMILES): CCC1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: OYEKFMKCUXUUCU-IKZMBGHXSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.56, ALogP 3.73, HBA 5, HBD 0, PSA 70.58, QED 0.65
Compound (SMILES): CC(C)C1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: MWSYRMOEKUQMHZ-GOWJYDFKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 487.59, ALogP 3.97, HBA 5, HBD 0, PSA 70.58, QED 0.63
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)C(c3ccccc3)C1)C(=O)C2
InChIKey: PYEUKTUKBXVHAV-JORLQRLNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 521.61, ALogP 4.69, HBA 5, HBD 0, PSA 70.58, QED 0.57
Compound (SMILES): O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
InChIKey: KRHBKGFRNLMKSL-JRXWSOMVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to SRC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.24, ALogP 4, HBA 6, HBD 4, PSA 124.16, QED 0.2
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: LIPBUDUJYLHQGE-HIUVJMHLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to SRC
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 651.79, ALogP 4.73, HBA 6, HBD 3, PSA 124.93, QED 0.18
Compound (SMILES): O=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: XCNBGWKQXRQKSA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 409.56, ALogP 4.66, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1
InChIKey: WKDXLOVRIVCWST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.46, ALogP 2.78, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): Cc1c(-c2nnc(C3CCC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: ZNPVPXRTKFVFFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.76, ALogP 7.13, HBA 5, HBD 0, PSA 56.74, QED 0.33
Compound (SMILES): Cc1c(-c2nnc(C3CCCC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: ZAUJKDGAYZSTPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 473.79, ALogP 7.52, HBA 5, HBD 0, PSA 56.74, QED 0.31
Compound (SMILES): Cc1c(-c2nnc(C3CCCCC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: MGTOZABCUPRQBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 487.82, ALogP 7.91, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): Cc1c(-c2nnc(C3CCCCCC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: CLQFHXAXTSPTTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 501.85, ALogP 8.3, HBA 5, HBD 0, PSA 56.74, QED 0.26
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4Cl)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: YKWOLRRWZYZDMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 665.27, ALogP 10.08, HBA 5, HBD 0, PSA 43.6, QED 0.18
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: GCAAZXYOKKGNAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 630.83, ALogP 9.42, HBA 5, HBD 0, PSA 43.6, QED 0.19
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: UABDAIKUCCIYTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 644.85, ALogP 9.81, HBA 5, HBD 0, PSA 43.6, QED 0.18
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: GFTULHHETYRRKX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 595.51, ALogP 5.41, HBA 7, HBD 2, PSA 122.4, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)COc2cccc3[nH]cc(S(=O)(=O)c4ccc5ccccc5c4)c23)cc1
InChIKey: OZEAJNRZPSCILU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 544.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 550.61, ALogP 4.05, HBA 7, HBD 2, PSA 131.63, QED 0.3
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccc(Cl)s1
InChIKey: KTMXVNZAYAQHMH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 561.06, ALogP 4.75, HBA 7, HBD 2, PSA 122.4, QED 0.3
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccccc1
InChIKey: QFZHLTHSJIBWOV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.59, ALogP 4.04, HBA 6, HBD 2, PSA 122.4, QED 0.33
Compound (SMILES): Cc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.03631 nM (pChEMBL 10.4399995803833)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): N#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): NC(=O)c1nn[nH]c1-n1nnc2cc(-c3ccccc3)ccc21
InChIKey: QWYRJKKVNVPOHX-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 305.3, ALogP 1.3, HBA 6, HBD 2, PSA 115.37, QED 0.59
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2ccccc2)c1
InChIKey: NPRCXSMNRVGHSK-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cccnc1
InChIKey: CYQDNSVCAKXZHY-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 248.67, ALogP 2.69, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1O
InChIKey: VSUJQJWJDDNYHJ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 276.22, ALogP 2.69, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(C)ccc1O
InChIKey: VMYLVMDRUDJENT-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.32, ALogP 3.35, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2ccc(F)cc2)c1
InChIKey: SZDWHPJCJMDNIW-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.25, ALogP 3.09, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cccs1
InChIKey: MSPPCAKWDLOFJZ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 253.71, ALogP 3.36, HBA 3, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): C[C@@H]1CN(Cc2ccc(N3CCCC3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: HAVGWTMIBHZYEA-UXCHGGSFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.67, ALogP 4.08, HBA 5, HBD 2, PSA 50.85, QED 0.64
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: RLWXMWFCYVZNBY-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 500.66, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BIWJKJXYGNNLAQ-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 501.65, ALogP 4.79, HBA 5, HBD 2, PSA 60.5, QED 0.51
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccccc4F)CC3)cc2)C[C@H](C)N1
InChIKey: UYXLTCNXMVBZQK-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.65, ALogP 4.79, HBA 5, HBD 2, PSA 60.5, QED 0.51
Compound (SMILES): CCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIKey: YZNULDWRNNKMJD-CJNGLKHVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.43, ALogP 3.51, HBA 3, HBD 2, PSA 86.29, QED 0.81
Compound (SMILES): CCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIKey: NRBPDHRILYXIDY-HIFRSBDPSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 344.41, ALogP 3.77, HBA 4, HBD 1, PSA 83.64, QED 0.83
Compound (SMILES): CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
InChIKey: ZJVYHSQMGIFCOI-DOMZBBRYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.42, ALogP 2.54, HBA 4, HBD 3, PSA 98.32, QED 0.43
Compound (SMILES): CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIKey: BDPQRVOASIZZQP-OCCSQVGLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIJ3
Assay: Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 345.4, ALogP 2.8, HBA 5, HBD 2, PSA 95.67, QED 0.48
Compound (SMILES): O=C(NCC1CCCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F
InChIKey: OROCWHONKKAXSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 432.27, ALogP 6.07, HBA 3, HBD 2, PSA 54.02, QED 0.6
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: WRGZEUBDIMMNBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 411.86, ALogP 5.81, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Br)c2)cc1C(F)(F)F
InChIKey: XOGVVEYHWCVGSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.25, ALogP 5.68, HBA 3, HBD 2, PSA 54.02, QED 0.47
Compound (SMILES): NC(=O)c1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)cc2C(F)(F)F)cc1
InChIKey: LFYKFWKQCKTBNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.83, ALogP 4.53, HBA 4, HBD 3, PSA 97.11, QED 0.52
Compound (SMILES): CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCOCC1
InChIKey: UEYZJTDXAXRBSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 387.91, ALogP 4.76, HBA 4, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): O=C(Cn1c(=O)n(C2CCSCC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: IISUECSUWJMYQX-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 525.63, ALogP 3.89, HBA 7, HBD 2, PSA 98.02, QED 0.42
Compound (SMILES): O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: HGRHCVKYWPUJJT-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 494.55, ALogP 3.1, HBA 5, HBD 2, PSA 100.63, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)c(=O)n2CC(=O)N(C)C
InChIKey: PBWHSDOEPJZMGV-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 538.61, ALogP 2.53, HBA 7, HBD 2, PSA 118.33, QED 0.4
Compound (SMILES): CC(=O)c1sc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ZAGLIRVCRPDDPG-SFGGNAAOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 531.65, ALogP 4.08, HBA 7, HBD 2, PSA 103.87, QED 0.52
Compound (SMILES): CCCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: KRILJVOCVSUPMA-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 201.27, ALogP 0.55, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIKey: HUXYRPYXTZSLMW-FOIQADDNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.53, ALogP 3.34, HBA 5, HBD 0, PSA 70.58, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC(Nc3ccc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIKey: BBJLNBYZYLTSEA-JLTOFOAXSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 459.53, ALogP 3.7, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIKey: AFNJCMOFGZACSP-JLTOFOAXSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.53, ALogP 3.38, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CN(CCN(C)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)c1ccc(C(F)(F)F)cn1
InChIKey: TXLTUHDWULHKNP-AUUYWEPGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 447.52, ALogP 3.19, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): Cc1c(-c2nnc(C(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: IOLMBXNGZBALHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 447.75, ALogP 6.98, HBA 5, HBD 0, PSA 56.74, QED 0.34
Compound (SMILES): Cc1c(-c2nnc(CC(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: GEESJTAQZKCQLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 461.78, ALogP 7.06, HBA 5, HBD 0, PSA 56.74, QED 0.32
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: LRTDIAMUUFVNCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 461.78, ALogP 7.16, HBA 5, HBD 0, PSA 56.74, QED 0.32
Compound (SMILES): CCCC(C)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)o1
InChIKey: QMQHXZJGAUXZOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.81, ALogP 7.76, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CCOC(=O)/C=C/c1cc(=O)c(O)co1
InChIKey: VZBKDVHDPQUMLH-ONEGZZNKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 210.19, ALogP 0.92, HBA 5, HBD 1, PSA 76.74, QED 0.59
Compound (SMILES): CC(C)OC(=O)/C=C/c1cc(=O)c(O)co1
InChIKey: ZTACFELTEDWNGX-ONEGZZNKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 224.21, ALogP 1.31, HBA 5, HBD 1, PSA 76.74, QED 0.62