lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc(OC)c1C(=O)c1c(O)cccc1O
InChIKey: IXQASSOIGZLBSC-AVKWCDSFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 550.56, ALogP 2.76, HBA 10, HBD 5, PSA 163.65, QED 0.21
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-LMNIDFBRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): OC(Cc1cccc(I)c1)CN1CCC(c2ccccc2)CC1
InChIKey: UVPPXDJDDXLXTL-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 421.32, ALogP 4.07, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cn1c(=O)c2nc(C3CCC3)[nH]c2n(C)c1=O
InChIKey: OBURDMXZDVFAKK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 234.26, ALogP 0.23, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O
InChIKey: SKTFQHRVFFOHTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 259.06, ALogP -0.28, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): OC(Cc1cccc(Br)c1)CN1CCC(c2ccccc2)CC1
InChIKey: ANCSSFCYCYJZLW-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.32, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: NWWWVBHZVPTUKC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 339.38, ALogP 2.94, HBA 6, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccn2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIKey: KRJFYQJAPWRMQJ-OTWHNJEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.59, ALogP 2.32, HBA 7, HBD 4, PSA 149.96, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(F)cc2)CC3)cc1
InChIKey: CJAWPKAYKMKKAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 340.42, ALogP 4.49, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIKey: YFIZRWPXUYFCSN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibitory activity against human neutrophil LTB4 receptor binding
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.62, ALogP 8.05, HBA 5, HBD 2, PSA 85.22, QED 0.17
Compound (SMILES): CNC(=O)[C@@H]1CSc2ccccc2NC(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: ZYKFUWMGGKBBNJ-IFIJOSMWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.53, ALogP 0.51, HBA 7, HBD 5, PSA 145.86, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCCCC3)C2)cc1
InChIKey: OKZIUHCRLRFBLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.52, ALogP 5.88, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): C/C=C/CC1CCCCC(N)=N1
InChIKey: JYALIDLLQJSBKD-NSCUHMNNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 166.27, ALogP 2.25, HBA 2, HBD 1, PSA 38.38, QED 0.63
Compound (SMILES): NC1=NCCOCC1
InChIKey: IJBIVIJNRYYPRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase
Measurement: IC50 = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 114.15, ALogP -0.24, HBA 3, HBD 1, PSA 47.61, QED 0.47
Compound (SMILES): O[C@@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccccc3s2)CC1
InChIKey: YVOIIEQOIZEGMN-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 406.55, ALogP 5, HBA 4, HBD 2, PSA 48.49, QED 0.47
Compound (SMILES): NCCOc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: KSHBJCKAAPGSEC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.54, ALogP 2.59, HBA 10, HBD 6, PSA 188.64, QED 0.18
Compound (SMILES): N#Cc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: YWAKWJQTOAUQRV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 502.48, ALogP 3.12, HBA 9, HBD 5, PSA 177.18, QED 0.25
Compound (SMILES): COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: DJAPDSARPFNANQ-LMNIDFBRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 536.54, ALogP 2.46, HBA 10, HBD 6, PSA 174.65, QED 0.19
Compound (SMILES): O/N=C1\c2ccccc2-c2ccc(OCCN3CCCCC3)cc21
InChIKey: RHFLZSUIVOSCKT-QZQOTICOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 322.41, ALogP 3.76, HBA 4, HBD 1, PSA 45.06, QED 0.59
Compound (SMILES): O=C1CC(c2ccccc2)c2c(ccc3ccccc23)O1
InChIKey: RKWARAGNMMLFQF-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 274.32, ALogP 4.28, HBA 2, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): CC(C)CC1Cc2c(ccc3ccccc23)OC1=O
InChIKey: GJJKGRWGJHUOLH-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 254.33, ALogP 3.96, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): C=CCC1Cc2c(ccc3ccccc23)OC1=O
InChIKey: HIVDXGSTJNYIQP-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 238.29, ALogP 3.49, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)cc1
InChIKey: DPKWEIZIBQDTFF-STZFKDTASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2
InChIKey: PFORQVNUDXKNNV-ZHZULCJRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HZVJGNOVUICAMH-QLIIJSOBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 476.57, ALogP 0.92, HBA 6, HBD 5, PSA 145.86, QED 0.3
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1
InChIKey: SNLNBLRAKFOCGE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 621.78, ALogP 5.51, HBA 6, HBD 2, PSA 107.82, QED 0.18
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: GJSIQLZDGMIVKC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 606.77, ALogP 4.98, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: MWOOWQMUFWOYRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 592.74, ALogP 4.72, HBA 6, HBD 3, PSA 105.92, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IGSPGKUFVFMXQE-LJWNLINESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 721.85, ALogP -1.17, HBA 8, HBD 9, PSA 285.43, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XVPBPJWOKGRCPR-TUJDOMBOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 791.91, ALogP 0.21, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: OVIZBCMXCJAPHP-MNUOIFNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 643.75, ALogP -0.76, HBA 7, HBD 9, PSA 265.28, QED 0.04
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RLWOSGQNOKLOKP-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CC3(CC3)C2)cc1
InChIKey: MNGXGRGZKCYDFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.88, ALogP 4.47, HBA 2, HBD 1, PSA 60.16, QED 0.88
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIKey: ZSRPJFBRCNQTJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 355.46, ALogP 3.83, HBA 3, HBD 1, PSA 69.39, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(Cl)c3)CC3(CC3)C2)cc1
InChIKey: IKLZMKNMJGKUGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.32, ALogP 5.13, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(C)(CC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: GJGGQFHEPYGYPC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity against human Cholecystokinin type A receptor
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 574.68, ALogP 6.17, HBA 4, HBD 1, PSA 90.03, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3nn(Cc4ccccc4)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: WKUGDHYDAPFFHF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity against human Cholecystokinin type A receptor by displacement of [125I]CCK-8
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 677.81, ALogP 7.41, HBA 6, HBD 0, PSA 87.98, QED 0.14
Compound (SMILES): Cc1cc(O)c2c(c1)O[C@@]1(C(=O)NCCO)C(=CC=C[C@H]1O)C2=O
InChIKey: SRLBYYFTPDTTRA-DYVFJYSZSA-N
Target: DNA topoisomerase 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P15348
Assay: In vitro inhibitory activity against topoisomerase II (Topo II) by using decatenation assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 331.32, ALogP -0.02, HBA 6, HBD 4, PSA 116.09, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YDQIBTSSHWCIEQ-OHBKMZHCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 853.99, ALogP -0.83, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CN1CCCC1CCOc1ccc2c(c1)/C(=N/O)c1ccccc1-2
InChIKey: VHDQTNUBONKNEK-QZQOTICOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 322.41, ALogP 3.76, HBA 4, HBD 1, PSA 45.06, QED 0.59
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)/C(=N/O)c1ccccc1-2
InChIKey: KHQOGKNUEVMKAQ-VHEBQXMUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 296.37, ALogP 3.22, HBA 4, HBD 1, PSA 45.06, QED 0.45
Compound (SMILES): O=C(O)[C@H]1CN(C/C=C/P(=O)(O)O)CCN1
InChIKey: VZXMZMJSGLFKQI-ABVWVHJUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.19, ALogP -0.96, HBA 4, HBD 4, PSA 110.1, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: AXMFPMPIDBXVKP-DKVUXROGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 2697.74 nM (pChEMBL 5.570000171661377)
Descriptors: MW 558.6, ALogP 4.36, HBA 4, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): NC(CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): CCCCCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: HPASCPXTBGYAPJ-HKBOAZHASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.6, ALogP 1.46, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): O=C1ON=C(c2ccc(O)cc2)/C1=C/c1ccc(N2CCCC2)cc1
InChIKey: PFTGETJOLHYFLD-AQTBWJFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant against GST-hARLBD was measured in SC-3 cell by using [3H]testosterone as radioligand
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 334.38, ALogP 3.34, HBA 5, HBD 1, PSA 62.13, QED 0.69
Compound (SMILES): CC(NC(=O)C(=O)O)C(=O)O
InChIKey: TZPZMVZGJVYAML-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54001
Assay: Compound was evaluated for the inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 161.11, ALogP -1.34, HBA 3, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCN3CC4CCCN4C3)CC2)c1
InChIKey: NVCBGFXSGMDPNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 396.5, ALogP 3.35, HBA 4, HBD 0, PSA 12.96, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CC3CCCCN3C2)CC1
InChIKey: BSELYTAEVFSVSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 358.53, ALogP 2.33, HBA 5, HBD 0, PSA 22.19, QED 0.78
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1NC(=O)C(F)(F)F
InChIKey: FYIMQSDWGCXGRF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.26, ALogP 2.29, HBA 5, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)ccc3ccccc23)c(O)c1)c1ccc(O)cc1
InChIKey: OMMPHCNBAQGWDC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 528.52, ALogP 2.82, HBA 9, HBD 6, PSA 165.42, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PEOUPURBSIPXLE-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (hMC1R)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 711.83, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): O=C(Nc1cccnc1C(=O)Nc1nccs1)c1ccc(F)cc1
InChIKey: ZDZIVCQZGBYWHE-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 342.36, ALogP 3.18, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIKey: DKHPQQRGPHOKBV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 545.51, ALogP 2.43, HBA 11, HBD 6, PSA 207.85, QED 0.15
Compound (SMILES): CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FOQPSCIFUCJARS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.52, ALogP 3.21, HBA 9, HBD 6, PSA 182.49, QED 0.2
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: ILEACBRDEQKZPX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.49, ALogP 3.75, HBA 9, HBD 6, PSA 182.49, QED 0.18
Compound (SMILES): O=C1CCc2ccc3ccccc3c2O1
InChIKey: IJUBCYZYZZVONT-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cccc(C(=O)O)n2)c1
InChIKey: XOQNQFOEMKYREV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 321.31, ALogP 0.68, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(I)c1
InChIKey: ZFYVIPOMBDUWLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 429.19, ALogP 1.13, HBA 5, HBD 1, PSA 110.43, QED 0.57
Compound (SMILES): O=c1ccc2c(ccc3ccccc32)o1
InChIKey: FXRDPPFLWGSMQT-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.41
Compound (SMILES): CCN(CC(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
InChIKey: IZXSEDJZPRPARI-QUAHOIDUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory activity against HIV-1 protease
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 665.88, ALogP 3.3, HBA 8, HBD 2, PSA 151.48, QED 0.24
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)Cc1ccccc1
InChIKey: JOCSJNBEXFKNIX-PNRFPLAFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 605.65, ALogP 6.08, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: HNSWQKJBIUPCNT-AZUAARDMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.5, ALogP 2.07, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccs1
InChIKey: SUMKUTBDVXRKCI-OAQYLSRUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 613.65, ALogP 5.67, HBA 6, HBD 0, PSA 74.76, QED 0.33
Compound (SMILES): O=C(Nc1cccnc1C(=O)Nc1nccs1)c1cccc(F)c1
InChIKey: MYDSGRIYBHDXLC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.36, ALogP 3.18, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): c1ccc2c(c1)OCC(CNCCCNC1=NCCCN1)O2
InChIKey: ACOPJGUABVTKCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 304.39, ALogP 0.75, HBA 6, HBD 3, PSA 66.91, QED 0.68
Compound (SMILES): c1ccc2c(c1)CC[C@@H](CNCCCNC1=NCCCN1)O2
InChIKey: QVSXOXCYXPQXMF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.42, ALogP 1.3, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SCZDZQFTMOOIDO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 592.74, ALogP 6.01, HBA 6, HBD 2, PSA 104.58, QED 0.17
Compound (SMILES): COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O
InChIKey: BVPTZDRKEDPTOX-WBMJQRKESA-N
Target: DNA topoisomerase 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P15348
Assay: In vitro inhibitory activity against topoisomerase II (Topo II) by using decatenation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 302.28, ALogP 1.04, HBA 6, HBD 2, PSA 93.06, QED 0.75
Compound (SMILES): CCCCCCCCS(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: NDGZCXONAFXCEW-ZFPLWWAGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1798.87 nM (pChEMBL 5.75)
Descriptors: MW 627.74, ALogP 7.24, HBA 4, HBD 0, PSA 63.68, QED 0.16
Compound (SMILES): CC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: FOBCKDHVTPVIDL-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 263.28, ALogP 1.72, HBA 6, HBD 1, PSA 81.18, QED 0.85
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1O
InChIKey: WSWKSTZDYDQRIZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 221.24, ALogP 1.5, HBA 5, HBD 2, PSA 75.11, QED 0.81
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): Cc1onc(O)c1CC[C@H](N)C(=O)O
InChIKey: NZDIZJGEDFARSV-LURJTMIESA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist potency against cloned Metabotropic glutamate receptor 6 (mGluR-6).
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): N[C@@H](CCCC(=O)O)C(=O)O
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist potency against cloned Metabotropic glutamate receptor 2 (mGluR-2).
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 161.16, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): Nc1ccccc1S(=O)(=O)C[C@@H](N)C(=O)O
InChIKey: JJUXYMMPJKOKBD-SSDOTTSWSA-N
Target: Kynureninase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16719
Assay: Compound was evaluated for its binding affinity against kynureninase isolated from Pseudomonas fluorescence
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 244.27, ALogP -0.55, HBA 5, HBD 3, PSA 123.48, QED 0.61
Compound (SMILES): c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2
InChIKey: QVSXOXCYXPQXMF-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 302.42, ALogP 1.3, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): CC(C)CC(OP(=O)(O)C(N)CC(C)C)C(=O)O
InChIKey: OHHQZQQOEBJJAY-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 281.29, ALogP 2.02, HBA 4, HBD 3, PSA 109.85, QED 0.59
Compound (SMILES): O=C1CCc2c(c(OCc3ccccc3)cc3ccccc23)O1
InChIKey: WBFKNGJCYRQQPZ-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.35, ALogP 4.27, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): N[C@]1(C(=O)O)C2C(C[C@H]1O)[C@@H]2C(=O)O
InChIKey: NTPXNEQCDPWJQA-SJFCMNACSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: UHPOHDSTBWDELV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.51, ALogP 2.84, HBA 5, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIKey: MMRDOJBBPHWJJW-XHYMPFLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.56, ALogP 4.51, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: XRNPXYNKULDSIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 321.31, ALogP 0.68, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): O=C1CCCc2c(ccc3ccccc23)O1
InChIKey: ROXTWXQUWDZVDI-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 212.25, ALogP 3.08, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNC(=O)NCc3ccccc3)c2c1
InChIKey: CPTHCANXNYSVCK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory concentration against trypanothione reductase was determined
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 491.04, ALogP 6.52, HBA 4, HBD 3, PSA 75.28, QED 0.17
Compound (SMILES): O=C1CCc2c(c3c(c4ccccc24)CCC(=O)O3)O1
InChIKey: FXYWSYBNLNYZBN-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 268.27, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOc1cc2ccccc2c2c1OC(=O)CC2
InChIKey: WCSRMIWGUYKRBY-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 401.46, ALogP 3.61, HBA 6, HBD 1, PSA 83.09, QED 0.43
Compound (SMILES): CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
InChIKey: FCKCZIINZXEXBX-VZNYXHRGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory activity against HIV-1 protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 672.87, ALogP 3.1, HBA 8, HBD 2, PSA 155.14, QED 0.23
Compound (SMILES): CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: IJQYDXMZLXFHNS-SEURSRMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory activity against HIV-1 protease
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 595.72, ALogP 1.81, HBA 7, HBD 4, PSA 172.88, QED 0.22
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)C1CCCC1
InChIKey: JAGRLYPMZPJKJU-FKZKSYQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 583.65, ALogP 5.83, HBA 4, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): C=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: WAPRPWZOYLYCTM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 288.33, ALogP 2.31, HBA 5, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): C=C(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: KFSGCGJHZFJFNZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.36, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): CC(C)=CC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: UJQGJJURAWVPHK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 302.36, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)c1cccc(C(=O)O)n1
InChIKey: XDZNGWTVLSNZFM-LCYFTJDESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 343.35, ALogP -1.04, HBA 8, HBD 2, PSA 157.6, QED 0.72
Compound (SMILES): CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)S(C)(=O)=O
InChIKey: XXZJYYTVAOZFQR-ZCAIMPEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory activity against HIV-1 protease
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 627.85, ALogP 2.61, HBA 8, HBD 2, PSA 142.25, QED 0.29
Compound (SMILES): CC(C)C(NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: GBYCHLWJCGXUHJ-KCKIENPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.72, ALogP 2.89, HBA 6, HBD 4, PSA 155.81, QED 0.21
Compound (SMILES): CC(C)N(C(=O)c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
InChIKey: CAOKNTKYVAQYJS-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory activity against HIV-1 protease
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 727.9, ALogP 3.87, HBA 9, HBD 2, PSA 168.55, QED 0.21
Compound (SMILES): O=S(=O)(NC[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: SOMRQTQRGWZJIT-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 561.6, ALogP 6.59, HBA 4, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: GUOKNTMJTLPMSI-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 557.59, ALogP 6.42, HBA 4, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): C/C=C(\C)C(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: DKBIXFIOAKBLJB-YCRREMRBSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.36, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: UAMOZHSQBRRSCA-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.39, ALogP 2.97, HBA 5, HBD 2, PSA 83.98, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCCCC1
InChIKey: TXXUDVRJOSJQKQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 330.41, ALogP 3.31, HBA 5, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): CCCCCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: SVNVQEZATVGUNX-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 318.4, ALogP 3.31, HBA 5, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cccnc2)cc1OC
InChIKey: IUGUNYFRBJXPDW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.36, ALogP 1.58, HBA 5, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): CCCCCC[C@H]1C(=O)N[C@H](C(=O)NCCCn2ccnc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: HKJSWMNQUSNTTP-DSITVLBTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 527.67, ALogP 3, HBA 7, HBD 4, PSA 134.58, QED 0.2
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(=O)NCc3ccccc3)c2c1
InChIKey: VOJJALWPBFBLQW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory concentration against trypanothione reductase was determined
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 462.98, ALogP 5.74, HBA 4, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNc1nc3ccccc3[nH]1)O2
InChIKey: ASUZYDCLLKBKRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 3.35, HBA 4, HBD 3, PSA 61.97, QED 0.58
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
InChIKey: ZEUHFMMYXOUNTP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory concentration against trypanothione reductase was determined
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 506.03, ALogP 5.98, HBA 5, HBD 2, PSA 80.32, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: UIWYYPXGZWDXEH-AFXVXQJMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 533.67, ALogP 1.03, HBA 7, HBD 6, PSA 171.88, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1
InChIKey: OBDYUVYOLLAPQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.88, ALogP 5.37, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JKPIUTPQBDXSRH-KYFHLAJPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 918.07, ALogP 0.72, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WHXFKYMOYNWTDU-LJVKMUTESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 868.01, ALogP -0.44, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QLSMZADEWAIARS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.39, ALogP 3.09, HBA 5, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3c4nc(c(-c5ccc(-c6ccc(C(=O)O)cc6)cc5)c5ccc([nH]5)c(-c5ccc(-c6ccc(C(=O)O)cc6)cc5)c5ccc([nH]5)c(-c5ccc(-c6ccc(C(=O)O)cc6)cc5)c5nc3C=C5)C=C4)cc2)cc1
InChIKey: BQFIJXOAMPVAJG-ZOUHOBQGSA-N
Target: Cytochrome c (SINGLE PROTEIN), Homo sapiens
UniProt: P99999
Assay: Binding affinity to Cytochrome C
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1095.18
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)c3cccc(C(=O)O)n3)cc2s1
InChIKey: AGMWSULMQRTJAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.39, ALogP 1.29, HBA 7, HBD 3, PSA 152.34, QED 0.62
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2cccc(C(=O)O)n2)s1
InChIKey: PQJPZDGCZUNYCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.4, ALogP -0.96, HBA 9, HBD 4, PSA 194.33, QED 0.42