lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(Oc2ccccc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: RNLNGJWMTZWBDI-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: NIXIHSCMKWWEOU-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting
Measurement: Ki = 191.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.44, ALogP 3.25, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: WIUDGBCTJVXBCM-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 422.53, ALogP 2.87, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](CC(C)C)[C@H](CCCc1ccccc1)C(=O)NO
InChIKey: QKOVHOITGZCHQW-VXNXHJTFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 524.67, ALogP 2.57, HBA 5, HBD 7, PSA 169.43, QED 0.09
Compound (SMILES): Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
InChIKey: RFAXLXKIAKIUDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Inhibition of full length human PAK6 assessed as phosphate incorporation onto MBP preincubated for 5 mins followed by Cdc42, MBP, and mixture of ATP and [32P]-gamma-ATP addition measured after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 6.2, HBA 4, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: LAYLTVRTYJGALT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 expressed in human tumor cells
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 444.34, ALogP 5.79, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): COc1cc(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc(OC)c1OC
InChIKey: RAHJYUHWGCMOFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.35, ALogP 4.66, HBA 7, HBD 3, PSA 107.31, QED 0.35
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2cccc(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: BGWFDRCINDCBII-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.35, ALogP 3.33, HBA 4, HBD 3, PSA 121.13, QED 0.46
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2F)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: WZNLZSQKXQHGFV-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.35, ALogP 3.33, HBA 4, HBD 3, PSA 121.13, QED 0.46
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: YDRWQCFTINWACM-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.36, ALogP 4.21, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: YYHKAYXIXAWENM-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.36, ALogP 4.21, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SLNWRDWGFHZRAQ-WOUKDFQISA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.32, ALogP -1.41, HBA 9, HBD 3, PSA 122.55, QED 0.63
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PQKHESYTSKMWFP-WZJCLRDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory concentration against mu-opioid receptor in mouse vas deferens
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 454.52, ALogP 1.17, HBA 7, HBD 3, PSA 108.33, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: VZDYOAZXFPOIMZ-YYBLBLTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1116.34
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
InChIKey: NHRWXABMYGAAGY-HFPFUKKDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 222.58 nM (pChEMBL 6.650000095367432)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2cccnc2)N(c2ccccc2)C1c1cccnc1
InChIKey: VHNNWENYRZGOLX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 6.1, HBA 6, HBD 1, PSA 67.35, QED 0.33
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Cl)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: WIVDUQSSEFMVCE-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.81, ALogP 3.85, HBA 4, HBD 3, PSA 121.13, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.[K+].[K+].[K+]
InChIKey: BRPUBLNRSCEDRG-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.47, ALogP 4.49, HBA 4, HBD 3, PSA 121.13, QED 0.41
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: PUMYDRHNHIIGJY-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.49, ALogP 4.78, HBA 4, HBD 3, PSA 121.13, QED 0.28
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(O)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: QLSSDVDJIBIUSE-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.36, ALogP 2.9, HBA 5, HBD 4, PSA 141.36, QED 0.39
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCOC(=O)c1cccc2c1OC(C)(C(C)(C)C)O2
InChIKey: ZAAJQVMPSOBCJC-JJGXFYADSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55-940 from human recombinant CB2 receptor expressed in COS cells
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 553.74, ALogP 6.83, HBA 6, HBD 2, PSA 94.09, QED 0.13
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccnc1
InChIKey: SMFXJVGXBWOXKN-FSTJURTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 77.23 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccnc1
InChIKey: SMFXJVGXBWOXKN-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-FSTJURTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 19.56 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): COc1ccc(-c2cnsc2-c2ccc(OC)cc2)cc1
InChIKey: COPANKICKKUPAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.38, ALogP 4.49, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1ccc(-c2sncc2-c2ccc(C)cc2)cc1
InChIKey: KPYJYWIFJYUIBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.38, ALogP 4.79, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Br.CC(=N)NCc1ccccc1
InChIKey: RUQJDXJQOUUQHG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 148.21, ALogP 1.77, HBA 1, HBD 2, PSA 35.88, QED 0.49
Compound (SMILES): Br.CC(=N)N[C@@H](C)c1ccccc1
InChIKey: SXSWEEJYFGUAON-QRPNPIFTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 162.24, ALogP 2.33, HBA 1, HBD 2, PSA 35.88, QED 0.51
Compound (SMILES): Br.CCC(NC(C)=N)c1ccccc1
InChIKey: LSKRHRPOJIIEGL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 176.26, ALogP 2.72, HBA 1, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): Br.CC(=N)NCc1cccc(CNCc2ccncc2)c1
InChIKey: YGEHXWYJVOTJII-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.36, ALogP 2.46, HBA 3, HBD 3, PSA 60.8, QED 0.56
Compound (SMILES): Br.CCOC(=O)N1CCC(NC(C)=N)CC1
InChIKey: JYIAUSGLWIHBQQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 213.28, ALogP 1.19, HBA 3, HBD 2, PSA 65.42, QED 0.53
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(-c3ccco3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: ZACUHPZKQLMWFG-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 452.42, ALogP 4.45, HBA 5, HBD 3, PSA 134.27, QED 0.32
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(F)c(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: YNTHGJBCKQDLCK-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.34, ALogP 3.47, HBA 4, HBD 3, PSA 121.13, QED 0.44
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: IBYLMWKKXZFZGA-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.25, ALogP 4.5, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 60.72 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-YSAQZOOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): Cc1ccc(-c2cnsc2-c2ccc(Cl)cc2)cc1
InChIKey: LELNOQBBNOVPJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.8, ALogP 5.44, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Clc1ccc(-c2cnsc2-c2ccc(Cl)cc2)cc1
InChIKey: FCOMTKBRAKMDNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.22, ALogP 5.78, HBA 2, HBD 0, PSA 12.89, QED 0.58
Compound (SMILES): COc1ccc(-c2sncc2-c2ccc(Cl)cc2)cc1
InChIKey: OORIOMOWZWWCHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.8, ALogP 5.14, HBA 3, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): Oc1ccc(-c2cnsc2-c2ccc(O)cc2)cc1
InChIKey: OCBISDMDUBGFSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: XLSNJVCYRKKOFS-YWZJRVKWSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in Swiss mouse 3T3 cells assessed as [3H]-IP accumulation by scintillation counting
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 460.49, ALogP 3.33, HBA 5, HBD 4, PSA 107.22, QED 0.28
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: XLSNJVCYRKKOFS-AGDVZXGHSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in Swiss mouse 3T3 cells assessed as [3H]-IP accumulation by scintillation counting
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 460.49, ALogP 3.33, HBA 5, HBD 4, PSA 107.22, QED 0.28
Compound (SMILES): O=c1ccsn1-c1ccc(F)c(Cl)c1
InChIKey: OOOJWRSQJXGEDS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant HAT PCAF
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 229.66, ALogP 2.69, HBA 3, HBD 0, PSA 22, QED 0.74
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: BKSYBGPUEHTLHQ-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.38, ALogP 3.94, HBA 5, HBD 3, PSA 134.27, QED 0.36
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2cc(F)cc(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: YILICOXRRSRXEY-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 422.34, ALogP 3.47, HBA 4, HBD 3, PSA 121.13, QED 0.44
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: UBNCRGPAFZCGHC-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.25, ALogP 4.5, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): O=P([O-])([O-])C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: MYSUWIZGRZBLHD-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.34, ALogP 3.47, HBA 4, HBD 3, PSA 121.13, QED 0.44
Compound (SMILES): N=C(N)N1CCCC(C(=O)Nc2cccc(OCc3ccc(-c4ccccc4)cc3)c2)C1
InChIKey: VWMGTUPGKZBWFL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine factor 2a by amydolitic assay
Measurement: Ki = 31300 nM (pChEMBL 4.5)
Descriptors: MW 428.54, ALogP 4.48, HBA 3, HBD 3, PSA 91.44, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-XAWVUDGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1
InChIKey: WDQOOADNNFTBPT-YSAQZOOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2n1
InChIKey: WDQOOADNNFTBPT-XAWVUDGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): C=CCONC(=O)[C@@H]1[C@@H](C)N(C(C)=O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1
InChIKey: DDFFKEPNXVTRCY-DVECYGJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.61, ALogP 2.42, HBA 6, HBD 1, PSA 105.25, QED 0.32
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ssc2=S)cc1
InChIKey: OLUIRQCKUKPFSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.57, ALogP 5.59, HBA 5, HBD 0, PSA 34.14, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ssc(=S)c2-c2ccc(F)cc2)cc1
InChIKey: YWVSCUJSBLZNMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.53, ALogP 5.42, HBA 5, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(Cl)cc3)ssc2=S)cc1
InChIKey: NOFWNDHYSVTSHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.92, ALogP 6.83, HBA 3, HBD 0, PSA 0, QED 0.37
Compound (SMILES): Cc1ccc(-c2ssc(=S)c2-c2ccc(Cl)cc2)cc1
InChIKey: FTTDILLURMJUFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.92, ALogP 6.83, HBA 3, HBD 0, PSA 0, QED 0.37
Compound (SMILES): COc1ccc(-c2ssc(=S)c2-c2ccc(OC)cc2)cc1
InChIKey: CLEJIKNYKPUJCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.5, ALogP 5.89, HBA 5, HBD 0, PSA 18.46, QED 0.43
Compound (SMILES): O=c1ccsn1-c1ccc(N2CCOCC2)cc1
InChIKey: AHSHFDSJUPESJL-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-fused recombinant HAT p300 expressed in Escherichia coli by filter assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 262.33, ALogP 1.74, HBA 5, HBD 0, PSA 34.47, QED 0.83
Compound (SMILES): O=c1ccsn1-c1ccncc1
InChIKey: SKMYNTBICARDSP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-fused recombinant HAT p300 expressed in Escherichia coli by filter assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 178.22, ALogP 1.29, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): O=c1ccsn1-c1cccnc1
InChIKey: NWCCFPKSXBGSMQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-fused recombinant HAT p300 expressed in Escherichia coli by filter assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 178.22, ALogP 1.29, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: HYMKBRFXEHNVOK-XSQAJQMISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in Swiss mouse 3T3 cells assessed as [3H]-IP accumulation by scintillation counting
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 394.46, ALogP 1.75, HBA 6, HBD 4, PSA 116.45, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: HKIVGBPAUZBIOJ-MSKGSUGCSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in Swiss mouse 3T3 cells assessed as [3H]-IP accumulation by scintillation counting
Measurement: EC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.91, ALogP 2.41, HBA 6, HBD 4, PSA 116.45, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: HYMKBRFXEHNVOK-XKRIOCRBSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in Swiss mouse 3T3 cells assessed as [3H]-IP accumulation by scintillation counting
Measurement: EC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.46, ALogP 1.75, HBA 6, HBD 4, PSA 116.45, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](OC[C@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: HKIVGBPAUZBIOJ-DSZRGWOWSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in Swiss mouse 3T3 cells assessed as [3H]-IP accumulation by scintillation counting
Measurement: EC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.91, ALogP 2.41, HBA 6, HBD 4, PSA 116.45, QED 0.3
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(NC)cc3)C[C@@]21C
InChIKey: IBLXOBHABOVXDY-WKWWZUSTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D-C124 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of progesterone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 415.58, ALogP 5.38, HBA 3, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(F)cc2)cc1CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: LNZPFAQOQOQQAQ-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.38, ALogP 3.34, HBA 5, HBD 3, PSA 130.36, QED 0.4
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NZZSASYPSJNFGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI clade C 93IN101 reverse transcriptase RNase H activity by real time monitoring assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 348.36, ALogP 2.43, HBA 6, HBD 1, PSA 111.68, QED 0.5
Compound (SMILES): O=C(OCC(=O)N(CC1CCCO1)c1nc(-c2ccc(Br)cc2)cs1)c1ccc([N+](=O)[O-])o1
InChIKey: ZLVANECEZQYXPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI clade C 93IN101 reverse transcriptase RNase H activity by real time monitoring assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 536.36, ALogP 4.44, HBA 9, HBD 0, PSA 125.01, QED 0.24
Compound (SMILES): N=C(N)N1CCC(C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)CC1
InChIKey: MKIIDKZBQWKTCY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine factor 2a by amydolitic assay
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.43, ALogP 2.95, HBA 3, HBD 3, PSA 91.44, QED 0.56
Compound (SMILES): N=C(N)N1CCC(C(=O)Nc2cccc(OCc3ccc(-c4ccccc4)cc3)c2)CC1
InChIKey: IOFAZIJFRYJASW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine factor 2a by amydolitic assay
Measurement: Ki = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 428.54, ALogP 4.48, HBA 3, HBD 3, PSA 91.44, QED 0.4
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1
InChIKey: JPHBARUGZJTJNG-ZUPNAIMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1
InChIKey: JPHBARUGZJTJNG-ZHRQHTTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from monocloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIKey: XZQMGGFIVXLGME-MFYRZQASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from monocloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 518.32 nM (pChEMBL 6.289999961853027)
Descriptors: MW 496.61, ALogP 3.91, HBA 5, HBD 3, PSA 82.03, QED 0.51
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-CXAGYDPISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2nc(CCc3ccccc3)n(Cc3ccccc3)c2c1)NO
InChIKey: UCYAZNQZHDVQTA-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.48, ALogP 4.39, HBA 4, HBD 2, PSA 67.15, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1ccccn1)NO
InChIKey: AIVHKZVAUIOORN-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 398.47, ALogP 3.78, HBA 5, HBD 2, PSA 80.04, QED 0.28
Compound (SMILES): Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: MNTZTXLUYBQSMI-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 321.38, ALogP 2.88, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(Nc4cccnc4)nc32)c1
InChIKey: QDPZITDRBFKRTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 460.44, ALogP 4.06, HBA 8, HBD 1, PSA 86.86, QED 0.41
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCN4CCOCC4)nc32)c1
InChIKey: HNYZOGALKPMEFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 8598 nM (pChEMBL 5.070000171661377)
Descriptors: MW 496.52, ALogP 2.66, HBA 9, HBD 1, PSA 86.44, QED 0.4
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCN(C)C)nc32)c1
InChIKey: XCQIPBNUWFIJMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 2.89, HBA 8, HBD 1, PSA 77.21, QED 0.44
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCc4cccs4)nc32)c1
InChIKey: LYNYVXYEWWSYMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 493.54, ALogP 4.63, HBA 8, HBD 1, PSA 73.97, QED 0.34
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: DCKNNFTZFHMFSY-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cccc(Cl)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: BBLJIUZOXCSNOX-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 517.01, ALogP 6.3, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: UCEDKEMLFIDMJA-ZRDIBKRKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 557.48, ALogP 7.01, HBA 6, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: QTMBBULSCLIQGT-GXDHUFHOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): FC(F)(F)c1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1Cl
InChIKey: LGCGYTIFFVJNEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 429.83, ALogP 5.61, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1Cl
InChIKey: CLPYYDKRPOBAJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.83, ALogP 5.61, HBA 5, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): Clc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1Cl
InChIKey: ISDSFZBSRDZQFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.28, ALogP 5.25, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1C(F)(F)F
InChIKey: RPXAVKZRWOMBEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.42, ALogP 5.27, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: ZUIGWVKXPZANDI-MJCUULBUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.64, ALogP 3.05, HBA 4, HBD 4, PSA 107.53, QED 0.46
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: RRIUEDKJQUUCSB-AANPDWTMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.67, ALogP 3.44, HBA 4, HBD 4, PSA 107.53, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
InChIKey: FIBJPCXODZVPBQ-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.57, ALogP 4.62, HBA 9, HBD 3, PSA 108.84, QED 0.45
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1O
InChIKey: WSQASCUSNKZRGM-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 4.66, HBA 9, HBD 3, PSA 108.84, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2cccc(F)c2)C(C)(C)C)c1O
InChIKey: WEFKYMFEHYSMKG-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 443.55, ALogP 5.03, HBA 7, HBD 3, PSA 90.38, QED 0.46
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1
InChIKey: WRHSNCBRDMVLKY-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.49, ALogP 4.15, HBA 8, HBD 3, PSA 103.52, QED 0.51
Compound (SMILES): COc1cc(Sc2c(C)cc(C)cc2C)ccc1C#N
InChIKey: YPJRESPHGOONFU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 283.4, ALogP 4.64, HBA 3, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): CCCSc1ccc(C#N)c(OC)c1
InChIKey: SYEDQZDHJDTUDG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 207.3, ALogP 3.07, HBA 3, HBD 0, PSA 33.02, QED 0.71
Compound (SMILES): CCCCSc1ccc(C#N)c(OC)c1
InChIKey: RUUKMZBJVWOJEZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 221.32, ALogP 3.46, HBA 3, HBD 0, PSA 33.02, QED 0.56
Compound (SMILES): COc1cc(SC(C)C)ccc1C#N
InChIKey: MIAOMCWVGGHYSA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 207.3, ALogP 3.07, HBA 3, HBD 0, PSA 33.02, QED 0.71
Compound (SMILES): COc1cc(SCC2CC2)ccc1C#N
InChIKey: KLTYCOFPIFASIE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 219.31, ALogP 3.07, HBA 3, HBD 0, PSA 33.02, QED 0.73
Compound (SMILES): CCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CUMRETWHEPZEIN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 245.27, ALogP 4.08, HBA 2, HBD 0, PSA 23.79, QED 0.75
Compound (SMILES): CCCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FQVZVSZPULBOJM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 259.3, ALogP 4.47, HBA 2, HBD 0, PSA 23.79, QED 0.59
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-FYYLOGMGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 608.1, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: WFTNHECJAZFTJB-DENIHFKCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by SPA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 591.09, ALogP 4.61, HBA 10, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cscn5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: LYJHHXBOBVEKHY-YLJYHZDGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 597.12, ALogP 4.67, HBA 11, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)nc4)c3s2)C1)N1CCOCC1
InChIKey: NWRYHCNPTDKBAI-FYYLOGMGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 574.64, ALogP 4.1, HBA 10, HBD 2, PSA 110.73, QED 0.33
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(Oc6ccccn6)cccc5c4)c3s2)C1)N1CCOCC1
InChIKey: IUDNEWGUEHBBOQ-ISKFKSNPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 592.68, ALogP 5.33, HBA 10, HBD 2, PSA 110.73, QED 0.26
Compound (SMILES): CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CC(=O)N(c6ccccc6)C5)cc4F)c3s2)c1
InChIKey: KHJCRDAQJTVGIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 555.64, ALogP 6.66, HBA 7, HBD 1, PSA 89.35, QED 0.24
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C)CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: GSESNHFRHOZYJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 541.61, ALogP 6.01, HBA 7, HBD 1, PSA 89.35, QED 0.27
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: OEUQPIPNLAICFE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.57, ALogP 6.1, HBA 7, HBD 1, PSA 92.59, QED 0.3
Compound (SMILES): CCC(C)[C@H]1C(=O)Nc2ccc(N3CCC(NC(C)=O)C3)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIKey: GLKQJMFNFORNFC-RXQDXVOQSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 632.69, ALogP 5.91, HBA 6, HBD 3, PSA 108.36, QED 0.24
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: QDPMNNPASKMUCE-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.88, ALogP 3.85, HBA 4, HBD 1, PSA 76.23, QED 0.65
Compound (SMILES): COC(=O)[C@](C)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1
InChIKey: ATLBWTISZKGUSO-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.91, ALogP 3.94, HBA 4, HBD 1, PSA 76.23, QED 0.65
Compound (SMILES): COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BUJFSGHBPYJFOP-DMZKTXOQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha
Measurement: EC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.93, ALogP 4.47, HBA 4, HBD 1, PSA 76.23, QED 0.47