lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc3c(-c4cnco4)c[nH]c3c2)o1
InChIKey: SABPVVSMCFFYPL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.47, ALogP 4.75, HBA 8, HBD 2, PSA 126.49, QED 0.33
Compound (SMILES): Cc1cccc(-c2cnc(Nc3ccc4c(-c5cnco5)c[nH]c4c3)o2)c1
InChIKey: FGYBMPDTIWWNNI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 356.39, ALogP 5.53, HBA 5, HBD 2, PSA 79.88, QED 0.44
Compound (SMILES): O=C(CCCCCS)Nc1ccccc1
InChIKey: IFUHTURYMZWNNJ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 223.34, ALogP 3.12, HBA 2, HBD 2, PSA 29.1, QED 0.56
Compound (SMILES): CCNC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1C#N
InChIKey: GSMWKYQZPCPTFR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.52, ALogP 3.28, HBA 6, HBD 2, PSA 116.58, QED 0.53
Compound (SMILES): Cc1cccn2cc(-c3ccc(NS(=O)(=O)CCCN4CCCCC4)cc3)nc12
InChIKey: VNKAOQPFMYFWGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.56, ALogP 3.93, HBA 5, HBD 1, PSA 66.71, QED 0.64
Compound (SMILES): Cc1cccn2cc(-c3ccc(NCCCN4CCCCC4)cc3)nc12
InChIKey: UXMHKIJRCLCYRU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.49, ALogP 4.6, HBA 4, HBD 1, PSA 32.57, QED 0.66
Compound (SMILES): O=C(O)CCCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: NWRLWBHHENCLKZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.55, ALogP 6.53, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(O)CCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: QZLSDKZTRILVNR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.52, ALogP 6.14, HBA 5, HBD 2, PSA 96.97, QED 0.31
Compound (SMILES): CCP(=O)(O)CCCN
InChIKey: RWCIPYZWXPUGRM-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 151.15, ALogP 0.63, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): Nc1cc(C(=O)N2CCSCC2)cn2nc(-c3ccc(Br)o3)nc12
InChIKey: AOZIOKRQIGVBSF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.28, ALogP 2.52, HBA 7, HBD 1, PSA 89.66, QED 0.7
Compound (SMILES): Nc1cc(C(=O)N2CCCC2)cn2nc(-c3ccccn3)nc12
InChIKey: FJTXPRDDULEHMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.35, ALogP 1.61, HBA 6, HBD 1, PSA 89.41, QED 0.78
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCOCCOCCNC1=O
InChIKey: DQRZWWANHBNSDX-VZNYXHRGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 207.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 642.79, ALogP 2.32, HBA 9, HBD 5, PSA 156.48, QED 0.32
Compound (SMILES): CCCCCC1(CCO)N=N1
InChIKey: UFRORYJOZHLIFW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43144
Assay: The compound was tested for inhibitory potency against Nicotinic acetylcholine receptor in Rat muscle.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 156.23, ALogP 2.11, HBA 3, HBD 1, PSA 44.95, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1
InChIKey: PETARVSUFSTELX-NSHDSACASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.27, ALogP 2.59, HBA 7, HBD 1, PSA 98.89, QED 0.7
Compound (SMILES): C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: UUOZAEVZNHYAIZ-QLFDAEIZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5597.58 nM (pChEMBL 5.25)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: NESWMMSOVUUTDH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 299.41, ALogP 4.08, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N(C)C)cc2)c1C
InChIKey: WCXNJFBONDLQBP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 295.36, ALogP 2.16, HBA 5, HBD 1, PSA 75.44, QED 0.94
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCO)ccc12
InChIKey: WILOTOOBDUXIPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.4, ALogP 4.1, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)ccc12
InChIKey: NTBJVFLIDDFVRW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.29, ALogP 2.54, HBA 5, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): O=[Se](=O)([O-])[O-].[Na+].[Na+]
InChIKey: MHQOTKLEMKRJIR-UHFFFAOYSA-L
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.97
Compound (SMILES): C[C@@H](CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: KLNREZJWLLCYLH-IVUOSGLUSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 659.79, ALogP 5.77, HBA 6, HBD 3, PSA 125.65, QED 0.12
Compound (SMILES): CC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: KLNREZJWLLCYLH-RDFKHQOOSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 659.79, ALogP 5.77, HBA 6, HBD 3, PSA 125.65, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-OGRHDZSBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CCCCCc1cc2c(c3c1CCCO3)C1CC(=O)CC[C@H]1C(C)(C)O2
InChIKey: NNVGQPKFTFCOLW-MUMRKEEXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for cannabinoid receptor 1.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.51, ALogP 5.37, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: RDCAEKWUGPXPHR-JBOQNHBVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 612.73, ALogP 4.28, HBA 6, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C#N)c2n1
InChIKey: HRMANULVIPULPC-OQLLNIDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 593.01, ALogP 6.46, HBA 5, HBD 1, PSA 95.32, QED 0.24
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C)c2n1
InChIKey: JJPYJXWIIMBRGH-SFQUDFHCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 561.6, ALogP 6.55, HBA 4, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: GITBBJRHJIWPLI-JBOQNHBVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 586.73, ALogP 3.95, HBA 5, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: NHZFPZSJJGPCJS-NHKHRBQYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 572.71, ALogP 4.02, HBA 5, HBD 5, PSA 136.63, QED 0.18
Compound (SMILES): CC(=O)N1CCCC1C(=O)NCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: SXKYEZPKHTUHRD-UTBBQBIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 635.81, ALogP 3.5, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N(C)CCc3ccccn3)c2=O)c1
InChIKey: OFKJZTZWKLEUHT-HXUWFJFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 534.61, ALogP 4.28, HBA 7, HBD 0, PSA 69.36, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 827.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 assessed as substrate deacetylation using N-acetyl-L-Arg-LHis-L-Lys(epsilon-acetyl)-L-Lys(epsilon-acetyl)-coumarin as substrate preincubated for 15 mins measured after 20 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F
InChIKey: HQOLYAHAXMEHSL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 491.39, ALogP 3.29, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)C(O)C1
InChIKey: PKSFLOGCPXWJIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)C(O)C1
InChIKey: KMOIDYHHPHGHBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): O=C(O)CCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: ZNEDSSZKKYIJTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.41, ALogP 4.58, HBA 5, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): O=C(O)CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: DBFSOUAUNGFRJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.39, ALogP 4.19, HBA 5, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C(=O)N1NC(CO)CO
InChIKey: IYPQVNFEHBYYCW-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: VCNRITFCECGWNQ-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in wild type NL4-3 virus
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)OC(=O)CC2c1ccccc1
InChIKey: DVIONHZDAYXRBA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.29, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): O=C(O)CCCCCOc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: DEUQPDMPHMLRFR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.39, ALogP 4.19, HBA 5, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): C1CCC2(NC1)C1CC3CC(C1)CC2C3
InChIKey: MAKUVZBPESPZLP-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 205.34, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): COc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
InChIKey: LRFPQMIXTRKWGR-RVDMUPIBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.03, ALogP 5.45, HBA 6, HBD 1, PSA 104.55, QED 0.28
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCCCC(=O)O)c3C#N)c2n1
InChIKey: YAOHXRHHUWDNDM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 523.98, ALogP 3.77, HBA 6, HBD 3, PSA 144.65, QED 0.34
Compound (SMILES): CCCCCCCCC(O)c1ccc2ccc(C[S+]([O-])c3cccc(C(=O)O)c3)nc2c1
InChIKey: UGRDSYSYFVVOCH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.6, ALogP 6.02, HBA 4, HBD 2, PSA 93.48, QED 0.26
Compound (SMILES): CCCCCCCCC(O)c1ccc2ccc(CCCCCC(=O)O)nc2c1
InChIKey: OZDGEZXDNGTRLW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.55, ALogP 6.21, HBA 3, HBD 2, PSA 70.42, QED 0.38
Compound (SMILES): COC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: KTQOMXQQRAPZPQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.42, ALogP 2.97, HBA 6, HBD 2, PSA 106.5, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(N)=O)c1=O)C(=O)C(F)(F)F
InChIKey: DFKVKZJKBHMSEF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.41, ALogP 2.28, HBA 5, HBD 3, PSA 123.29, QED 0.61
Compound (SMILES): Oc1nc2cc(Cl)ccc2c2ccnn12
InChIKey: RNSBZGOLNKHYPB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.63, ALogP 2.24, HBA 4, HBD 1, PSA 50.42, QED 0.63
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2c2ccnn12
InChIKey: DUMQRBWBQHNOBZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.08, ALogP 2.89, HBA 4, HBD 1, PSA 50.42, QED 0.67
Compound (SMILES): CCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIKey: MXQMYWXBECXGHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.42, ALogP 2.1, HBA 7, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc2nc(O)c3nnnn3c2c1
InChIKey: HUMHYFZHTXWQBT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.16, ALogP 0.29, HBA 8, HBD 1, PSA 119.34, QED 0.47
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2nnnc12
InChIKey: ZIARIUBRSHCMBL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 256.05, ALogP 1.68, HBA 6, HBD 1, PSA 76.2, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc(O)c1nncn12
InChIKey: FVFLTKFYZGANTI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 231.17, ALogP 0.89, HBA 7, HBD 1, PSA 106.45, QED 0.49
Compound (SMILES): Oc1nc2cc(F)c(F)cc2n2cnnc12
InChIKey: NUDJHGKKHGNTPF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.15, ALogP 1.26, HBA 5, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 196.11
Compound (SMILES): N#C[Se]Cc1ccc(C[Se]C#N)cc1
InChIKey: QFTBWTJGZHUOAW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.11
Compound (SMILES): CCNC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
InChIKey: KTAARZWLIWWBTL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.94, ALogP 3.93, HBA 5, HBD 2, PSA 107.35, QED 0.55
Compound (SMILES): C=C1CC[C@@H]2C(C1)c1c(cc(CCCCC)c3c1OCCC3)OC2(C)C
InChIKey: HTVMMXJRLZDFOW-GFOWMXPYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for cannabinoid receptor 1.
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.53, ALogP 6.36, HBA 2, HBD 0, PSA 18.46, QED 0.46
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCCCCN)c3C#N)c2n1
InChIKey: ISROIASQKHGIJZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 509.01, ALogP 3.65, HBA 6, HBD 3, PSA 133.37, QED 0.36
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N(C)Cc3ccccc3)c2=O)c1
InChIKey: IPCZJLSGFREFJV-HXUWFJFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 519.59, ALogP 4.84, HBA 6, HBD 0, PSA 56.47, QED 0.32
Compound (SMILES): Cc1cccn2cc(-c3ccc(NC(=O)CCN4CCCCC4)cc3)nc12
InChIKey: FBYNOFCXIWAFMM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.48, ALogP 4.12, HBA 4, HBD 1, PSA 49.64, QED 0.74
Compound (SMILES): Cc1ccn2cc(-c3ccc(CCCCN4CCCCC4)cc3)nc2c1
InChIKey: AVZBRDQUOYFHJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.51, ALogP 5.12, HBA 3, HBD 0, PSA 20.54, QED 0.58
Compound (SMILES): C=C/C(C)=C/C1(C)SC(O)=C(C)C1=O
InChIKey: HGCGJTZCWZFGBT-VOTSOKGWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 1 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A953
Assay: Inhibitory activity against FabB from Escherichia coli ANSI
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 210.3, ALogP 2.98, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCCCC/C=C\CC(O)/C=C/c1cccc(CC(O)CCCCO)n1
InChIKey: JNBOAUIJLDEICX-HOVIKNKYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 361.53, ALogP 4.05, HBA 4, HBD 3, PSA 73.58, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc(O)c1nnnn12
InChIKey: LGTUTJMYKBXISP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.16, ALogP 0.29, HBA 8, HBD 1, PSA 119.34, QED 0.47
Compound (SMILES): CCCCCCCCC(O)c1ccc2ccc(CCc3cccc(C(=O)[O-])c3)nc2c1.[Li+]
InChIKey: MVNJUOYDNOPRIQ-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 419.57, ALogP 6.5, HBA 3, HBD 2, PSA 70.42, QED 0.33
Compound (SMILES): O=C(O)COc1ccc(-c2coc3cc(OCC(=O)O)ccc3c2=O)cc1
InChIKey: HEXJPMBYSPGFTM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 >> 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 370.31, ALogP 2.39, HBA 6, HBD 2, PSA 123.27, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)CCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: FYBKBNVRCAQIIE-QAXCHELISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 614.79, ALogP 4.73, HBA 5, HBD 5, PSA 136.63, QED 0.12
Compound (SMILES): Cc1ccn2cc(-c3ccc(/C=C/CCN4CCCCC4)cc3)nc2c1
InChIKey: ZAWXAXRBCUONPN-XVNBXDOJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.49, ALogP 5.2, HBA 3, HBD 0, PSA 20.54, QED 0.63
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)N(C)CCCOCC(C)C)c2=O)c1
InChIKey: IBGOMPAQWPCHCV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.66, ALogP 4.7, HBA 7, HBD 0, PSA 65.7, QED 0.29
Compound (SMILES): O=C1c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
InChIKey: REKFWORTZHLYHZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H]3CCCN3Cc3ccccn3)c2=O)c1
InChIKey: BIBBCWVYCRICCF-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 532.59, ALogP 4.38, HBA 7, HBD 0, PSA 69.36, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N(C)Cc3ccccc3)c2=O)c1
InChIKey: IPCZJLSGFREFJV-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.59, ALogP 4.84, HBA 6, HBD 0, PSA 56.47, QED 0.32
Compound (SMILES): O=C(CCCCCCCS)Nc1ccccc1
InChIKey: VTVJPXWTXILBGK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 251.4, ALogP 3.9, HBA 2, HBD 2, PSA 29.1, QED 0.53
Compound (SMILES): COc1cccc2snc(N3CCNCC3)c12
InChIKey: QKFUBSAOOVBJKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue with [3H]5-HT
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 249.34, ALogP 1.71, HBA 5, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)NCCc3ccccn3)c2=O)c1
InChIKey: GBIGANWALGHZOR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.58, ALogP 3.94, HBA 7, HBD 1, PSA 78.15, QED 0.34
Compound (SMILES): CCCCCCCCC(O)c1ccc2ccc(C[S+]([O-])c3cccc(C(=O)[O-])c3)cc2c1.[Li+]
InChIKey: ILCWDBDIKGXXFY-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.62, ALogP 6.63, HBA 3, HBD 2, PSA 80.59, QED 0.24
Compound (SMILES): CCCCCCCCC(O)c1ccc2ccc(CC(O)c3cccc(C(=O)[O-])c3)nc2c1.[Li+]
InChIKey: DFBKAUYVIUMLDB-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.56, ALogP 5.99, HBA 4, HBD 3, PSA 90.65, QED 0.3
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)N(C)CCc3ccccn3)c2=O)c1
InChIKey: OFKJZTZWKLEUHT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.61, ALogP 4.28, HBA 7, HBD 0, PSA 69.36, QED 0.3
Compound (SMILES): O=C(O)CCCCCCCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: ZAXBXXAMAVSEBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 508.66, ALogP 8.09, HBA 5, HBD 2, PSA 96.97, QED 0.17
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(-c5ccccc5)nc34)c2Cl)cc1
InChIKey: YSDDLTLTAQNBNP-OBGWFSINSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 616.57, ALogP 7.95, HBA 5, HBD 1, PSA 71.53, QED 0.17
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(COc3cccc(C(=O)O)c3)[n+]([O-])c2/C=C/C(=O)O)cc1
InChIKey: NJRBDYQJYBZHEH-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.62, ALogP 5.67, HBA 6, HBD 2, PSA 129.23, QED 0.1
Compound (SMILES): NCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: ZPMHAKPWQUMGJE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.42, ALogP 4.06, HBA 5, HBD 2, PSA 85.69, QED 0.6
Compound (SMILES): NCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: RYAGSEGCTZMUMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.36, ALogP 3.28, HBA 5, HBD 2, PSA 85.69, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2ccc[n+]([O-])c2)c1=O)C(=O)C(F)(F)F
InChIKey: TWQLKZBGMZYROY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 545.52, ALogP 2.74, HBA 6, HBD 3, PSA 136.24, QED 0.28
Compound (SMILES): FC(F)(F)C1Cc2ccc(Br)cc2CN1
InChIKey: PEEKNBLYJJEHJI-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 280.09, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CCCCCCC(Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)OCC
InChIKey: LLGLMQUTINCRKE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 1, PSA 85.97, QED 0.34
Compound (SMILES): CCCCCCCCC(O)c1ccc2ccc(CC(O)CCCC(=O)O)nc2c1
InChIKey: MVUFMRKDROQADZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.55, ALogP 5.18, HBA 4, HBD 3, PSA 90.65, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1nccs1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1nccs1)C(C)C
InChIKey: ZKAHZOFVRUTLSI-MUWVYIRNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 807.06, ALogP 3.81, HBA 10, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@H]2C)cc1OC
InChIKey: JLJAVUZBHSLLJL-SRLQQUAWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 372.46, ALogP 4.81, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCN1C(=O)c2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: MTAVQVITWBDOLI-YPKYBTACSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 626.75, ALogP 4.67, HBA 6, HBD 4, PSA 144.91, QED 0.13
Compound (SMILES): COC(=O)C(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: JQGNLWUFRLPOHQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.43, ALogP 1.9, HBA 7, HBD 2, PSA 123.57, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: QPCWIYWAIOFNGK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.42, ALogP 2.75, HBA 5, HBD 2, PSA 97.27, QED 0.7
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)NCc3ccccc3)c2=O)c1
InChIKey: IMSNMXOGTCRJBF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 505.57, ALogP 4.5, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: VZTWVLFUCLYKNM-OVRVUHRMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 821.03, ALogP 2.97, HBA 10, HBD 6, PSA 218.49, QED 0.11
Compound (SMILES): CCCCC(Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)O
InChIKey: AYWCVFIRUJOPDQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.39, ALogP 4.19, HBA 5, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): CC(Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)O
InChIKey: VVOLYJNOTQWXLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.3, ALogP 3.02, HBA 5, HBD 2, PSA 96.97, QED 0.76
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCCCCO)ccc12
InChIKey: HRSATODJOGYBHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.48, ALogP 5.27, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): Cc1ccn2cc(-c3ccc(C#CCCN4CCCCC4)cc3)nc2c1
InChIKey: CJYUIOKVVRRMHP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.47, ALogP 4.54, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccccc2)c(O)c(C(C)C)c1
InChIKey: NSMJTCRIXMAXDP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using radiolabeled T3
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.53, ALogP 5.59, HBA 3, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): Cc1ccn2cc(-c3ccc(OCCCN4CCCCCC4)cc3)nc2c1
InChIKey: OXUDXGUDCGIZEW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.51, ALogP 4.95, HBA 4, HBD 0, PSA 29.77, QED 0.58
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)OCc4ccccc4)c3Cl)cccc2s1
InChIKey: BVOSSPZCIPMSJY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 544.46, ALogP 6.38, HBA 6, HBD 1, PSA 80.76, QED 0.28
Compound (SMILES): Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c(C4CCN(C)CC4O)c3o2)n1
InChIKey: SVSLKZGKLLNZJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.5, ALogP 2.54, HBA 9, HBD 3, PSA 119.92, QED 0.54
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIKey: FRPNTLUZPVREQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 399.47, ALogP 3.14, HBA 7, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)C(=O)O)c1=O)C(=O)C(F)(F)F
InChIKey: WTBFGISDYFAKSP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.4, ALogP 1.81, HBA 6, HBD 3, PSA 134.57, QED 0.53
Compound (SMILES): CCCCCCCCC(O)c1ccc2ccc(CSc3cccc(C(=O)O)c3)nc2c1
InChIKey: DWKSWMKBKAYEEJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.61, ALogP 7.01, HBA 4, HBD 2, PSA 70.42, QED 0.24
Compound (SMILES): CCCCCCCCC(O)c1ccc2ccc(CSc3cccc(C(=O)[O-])c3)cc2c1.[Li+]
InChIKey: MPNRRRAWTVPGNY-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.62, ALogP 7.61, HBA 3, HBD 2, PSA 57.53, QED 0.23
Compound (SMILES): O=C1CC2(CCC(O)C2)CC(=O)N1CCC(O)CN1CCN(c2nsc3ccccc23)CC1
InChIKey: FEPIVRHFKXOYNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]spiperone as radioligand
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 472.61, ALogP 1.85, HBA 8, HBD 2, PSA 97.21, QED 0.62
Compound (SMILES): O=C1CC2(CCC(O)C2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: OXWHAAOUFXSEQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]spiperone as radioligand
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.98, QED 0.53
Compound (SMILES): CCN(CCc1ccccn1)C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1
InChIKey: RYWUMSBDUIMJQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.32, ALogP 3.43, HBA 7, HBD 1, PSA 102.55, QED 0.48
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(C)nc34)c2Cl)cc1
InChIKey: VUYAWMABHWBZIO-SDNWHVSQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 554.5, ALogP 6.59, HBA 5, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): O=c1c(/C=N/OCCCCCO/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)coc2c(Cl)cc(Cl)cc12
InChIKey: QKOWSLUSFSHXEQ-XCHCQHLDSA-N
Target: Protein-tyrosine sulfotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60704
Assay: Inhibitory activity of compound was determined against human tyrosylprotein sulfotransferase-2 (hTPST-2) using [35S]PAPS radioligand
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 587.21, ALogP 6.05, HBA 9, HBD 1, PSA 136.76, QED 0.12
Compound (SMILES): CCCCCCCCC(O)c1ccc2ccc(/C=C/CCCC(=O)O)nc2c1
InChIKey: GVFGMJNRLWDHRK-DHZHZOJOSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.53, ALogP 6.29, HBA 3, HBD 2, PSA 70.42, QED 0.4
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
InChIKey: IXMROOKFPWGDGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using radiolabeled T3
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.53, ALogP 5.49, HBA 5, HBD 2, PSA 109.9, QED 0.27
Compound (SMILES): CCOC(OCC)P(=O)(O)C[C@@H](O)CN
InChIKey: ZPQZCSLTMACLHC-ZETCQYMHSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 241.22, ALogP -0.07, HBA 5, HBD 3, PSA 102.01, QED 0.41
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3ccc(F)cc3)c2=O)c1
InChIKey: TXQOGQDMBNSQEW-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 523.56, ALogP 4.81, HBA 6, HBD 1, PSA 65.26, QED 0.34
Compound (SMILES): Cc1ccn2cc(-c3ccc(OCCCN4CCCC4)cc3)nc2c1
InChIKey: MVBPOZZUALTPQG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.45, ALogP 4.17, HBA 4, HBD 0, PSA 29.77, QED 0.63