lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIKey: SQQPXGCSMFXZSY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 423.44, ALogP 3.22, HBA 5, HBD 2, PSA 80.2, QED 0.68
Compound (SMILES): C=CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: CQXFYCAQUMOIAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.31, ALogP 3.73, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CCOC(=O)CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: XXIHPCZBVVEEQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.44, ALogP 4.67, HBA 6, HBD 1, PSA 85.97, QED 0.42
Compound (SMILES): C[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIKey: OHPRWVPOPFGLJG-VUDBWIFFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.77, ALogP 3.03, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N(C)Cc3ccccn3)c2=O)c1
InChIKey: ACHAWAOSLYJAMP-IBGZPJMESA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 520.58, ALogP 4.24, HBA 7, HBD 0, PSA 69.36, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CVNQIEKSHLAVBX-NHKHRBQYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 598.7, ALogP 3.89, HBA 6, HBD 4, PSA 144.91, QED 0.19
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)Cc2ccncc2)c1=O)C(=O)C(F)(F)F
InChIKey: ULZDXKJGJLTMDC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 550.56, ALogP 3.12, HBA 7, HBD 2, PSA 127.23, QED 0.4
Compound (SMILES): Nc1cc(C(=O)N2CCCC2)cc2nc(-c3ccco3)nn12
InChIKey: FTURUMVBAPDIGU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 297.32, ALogP 1.81, HBA 6, HBD 1, PSA 89.66, QED 0.78
Compound (SMILES): Nc1cc(C(=O)N2CCCCC2)cc2nc(-c3ccco3)nn12
InChIKey: LUUSEYRGIWCHGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 311.35, ALogP 2.2, HBA 6, HBD 1, PSA 89.66, QED 0.78
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: VNXVXEFOKLUAHL-JWQBCWJNSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required against Reverse transcriptase (RT)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3cccc(OC)c3)[nH]2)c1
InChIKey: XDGZSVPHADAZSU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.65, ALogP 5.61, HBA 5, HBD 1, PSA 71.63, QED 0.45
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCCC(=O)NO
InChIKey: HCMCVXAMXXHLGG-KRWDZBQOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.45, ALogP 2.21, HBA 5, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCBr)ccc12
InChIKey: PMVOCCAHRSXBSB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.25, ALogP 4.72, HBA 4, HBD 1, PSA 59.67, QED 0.49
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CN(C)CCc3ccccn3)c2=O)c1
InChIKey: GNENPVYUZQIQKL-HXUWFJFHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.61, ALogP 4.45, HBA 7, HBD 0, PSA 69.36, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2ccccn2)c1=O)C(=O)C(F)(F)F
InChIKey: JTFGLFXSIGLHHQ-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 529.52, ALogP 3.5, HBA 6, HBD 3, PSA 122.19, QED 0.39
Compound (SMILES): O=C(O)CCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: VHNSXDCQMLZOCL-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 354.36, ALogP 3.8, HBA 5, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): CCOC(=O)CCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: VQAISFMOBWOMLI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.41, ALogP 4.28, HBA 6, HBD 1, PSA 85.97, QED 0.46
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: NEWSIMOBDLUORJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.83, ALogP 3.46, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: ULYAVZFGXSQWBB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 311.38, ALogP 2.81, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=O)N4CCCCC4)cc(N)n3n2)o1
InChIKey: ZZSHNMUQOGGYHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.37, ALogP 2.51, HBA 6, HBD 1, PSA 89.66, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: ARJINTGTQBBVFK-YPKYBTACSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 557.74, ALogP 5.61, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)CCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: FIAWMYOFRLETPB-DSPMFFIESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 628.81, ALogP 5.12, HBA 5, HBD 5, PSA 136.63, QED 0.11
Compound (SMILES): O=C(O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: YSEQWIWCJREEAV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.28, ALogP 2.63, HBA 5, HBD 2, PSA 96.97, QED 0.77
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)CCc2ccccn2)c1=O)C(=O)C(F)(F)F
InChIKey: JHVZTTFEBHUISO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 564.59, ALogP 3.17, HBA 7, HBD 2, PSA 127.23, QED 0.37
Compound (SMILES): c1ccc(-c2cnc(Nc3ccc4c(-c5cnco5)c[nH]c4c3)o2)cc1
InChIKey: ZQJWHQAKYGJXDT-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 342.36, ALogP 5.22, HBA 5, HBD 2, PSA 79.88, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: DSDWCXRXVMLBOA-ILOBPARPSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 737.9, ALogP 5.1, HBA 8, HBD 5, PSA 167.98, QED 0.09
Compound (SMILES): N=C(Nc1ccc(Sc2ccccc2)cc1)Nc1ccc(Sc2ccccc2)cc1
InChIKey: LJWSGBDUJMBMKJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 427.6, ALogP 7.45, HBA 3, HBD 3, PSA 47.91, QED 0.22
Compound (SMILES): CC1CCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIKey: ALQOAWMDMFFUJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.24, ALogP 2.96, HBA 6, HBD 1, PSA 89.66, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: SFYLJGNBGITWFY-YQYWCZHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibition of HIV-1 protease was assayed in infected MT-4 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 715.89, ALogP 3.61, HBA 8, HBD 6, PSA 167.12, QED 0.16
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCOCCOCCNC1=O
InChIKey: VWFACMZZIZWUON-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 642.79, ALogP 2.32, HBA 9, HBD 5, PSA 156.48, QED 0.3
Compound (SMILES): CC1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1
InChIKey: CTENSBDICWZOOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.27, ALogP 3.21, HBA 6, HBD 1, PSA 89.66, QED 0.71
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CN(C)Cc3ccccc3)c2=O)c1
InChIKey: XDMMCTICBNVRHD-FQEVSTJZSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.59, ALogP 5.01, HBA 6, HBD 0, PSA 56.47, QED 0.31
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIKey: SZUVGMCKKLJAFX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 336.4, ALogP 2.68, HBA 5, HBD 1, PSA 78.25, QED 0.93
Compound (SMILES): CC(=O)Sc1cccc(C(=O)N(CC(=O)O)C2CCCC2)c1
InChIKey: JXMBUSRWVOZFCK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 321.4, ALogP 2.79, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards adenosine A2A receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(N)(=O)=O)c1=O)C(=O)C(F)(F)F
InChIKey: YGKAYCUQLTYXSM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 474.46, ALogP 1.4, HBA 6, HBD 3, PSA 140.36, QED 0.53
Compound (SMILES): O=C(O)CN(C(=O)c1cccc(S)c1)C1CCCC1
InChIKey: CWQDBGAUAMRMNW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 279.36, ALogP 2.44, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F
InChIKey: ILIXOTURYGTOFM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 527.44, ALogP 3.05, HBA 6, HBD 2, PSA 114.34, QED 0.51
Compound (SMILES): C=CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: CATCPEKSVNZNNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.39, ALogP 4.9, HBA 4, HBD 1, PSA 59.67, QED 0.49
Compound (SMILES): CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: JUASDDPTEREPES-VJBWXMMDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.58, ALogP 3.61, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: UDDYOFMACJTBDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.4, ALogP 5.12, HBA 4, HBD 1, PSA 59.67, QED 0.61
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCNC1=O
InChIKey: GAASGBLOUADBCT-OTJWULCMSA-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 612.72, ALogP 1.3, HBA 9, HBD 5, PSA 156.48, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(-c4cnco4)cn(C)c3c2)cc1
InChIKey: RRJSRGBAWSZYKN-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.39, ALogP 4.79, HBA 4, HBD 2, PSA 72.09, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)OCCN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: ODNJQWHSAUCZAN-LOFFRUMASA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 759.95, ALogP 3.84, HBA 9, HBD 5, PSA 167.56, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cccnc1)C(C)C
InChIKey: JTYPFHFYYWQMCY-ONSKYXJOSA-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 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(C)C
InChIKey: WUCMTKQJCYDYPR-OKDYKENQSA-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 873.07, ALogP 4.65, HBA 8, HBD 8, PSA 220.7, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(C)C
InChIKey: WUCMTKQJCYDYPR-NGJXJHKPSA-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 873.07, ALogP 4.65, HBA 8, HBD 8, PSA 220.7, QED 0.06
Compound (SMILES): CCCN(C)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIKey: CRJKDPUUJDEQAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.23, ALogP 2.82, HBA 6, HBD 1, PSA 89.66, QED 0.75
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3ccoc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: JWYOUILFTQUIHD-SDUSCBPUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 450.54, ALogP 4.15, HBA 5, HBD 1, PSA 83.22, QED 0.56
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: NWGVCPRJDLEQBY-SDUSCBPUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 450.54, ALogP 4.15, HBA 5, HBD 1, PSA 83.22, QED 0.56
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](NC(=O)O[C@@H]1CCOC1)Sc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: UQLIOXPUOMTMBL-OIBXWCBGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit HIV-1 protease cleavage by 50%.
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.68, ALogP 2.91, HBA 8, HBD 3, PSA 131.19, QED 0.23
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2cccc(C(=O)O)c2)c1=O)C(=O)C(F)(F)F
InChIKey: BADPPDCVNKPPEU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 557.53, ALogP 3.67, HBA 6, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): O=C(O)CN(C(=O)c1cc(Cl)ccc1S)C1CCCC1
InChIKey: LWDQWWDKLSPGNO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 313.81, ALogP 3.1, HBA 3, HBD 2, PSA 57.61, QED 0.84
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
InChIKey: VPARDDNYEIUZKA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 473.47, ALogP 2.16, HBA 6, HBD 2, PSA 114.34, QED 0.61
Compound (SMILES): O=C(O)CN(C(=O)c1ccc(Cl)cc1S)C1CCCC1
InChIKey: BIBQLMODUMAYET-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 313.81, ALogP 3.1, HBA 3, HBD 2, PSA 57.61, QED 0.84
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)Cc3ccccn3)c2=O)c1
InChIKey: UFXOSDJXIGXBES-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 506.55, ALogP 3.85, HBA 7, HBD 0, PSA 69.36, QED 0.35
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: SDGLYIYTVDBENT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.53, ALogP 6.14, HBA 1, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CCc1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: LTPXLYHQNFPPCX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.53, ALogP 6.01, HBA 1, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): CCN(Cc1cccc(Cl)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: VQTOIKFNTAKXCR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447, ALogP 5.16, HBA 4, HBD 1, PSA 62.4, QED 0.49
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: OEPYYTCOZCQKGP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.43, ALogP 4.12, HBA 6, HBD 3, PSA 105.82, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: HKIRXDARVDUJOP-XAYNKGEHSA-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 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: HKIRXDARVDUJOP-LQLHWDHISA-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 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: BHWBLIBWKKBWQB-SDUSCBPUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 452.55, ALogP 3.34, HBA 5, HBD 1, PSA 79.31, QED 0.66
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NS(=O)(=O)NCC1(c2ccccc2)CCCC1
InChIKey: RGISTELSUUVJKI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 414.62, ALogP 5.69, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)C1(c2ccccc2)CCCC1
InChIKey: PQFSYMPOADBZNF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.54, ALogP 6.09, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccccc3C)[nH]2)c1
InChIKey: DLNZFPDQXJEXTN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 466.65, ALogP 5.91, HBA 4, HBD 1, PSA 62.4, QED 0.47
Compound (SMILES): CCN(Cc1ccc2c(c1)OCO2)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: UTEKSPGIYDUAMB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 456.56, ALogP 4.23, HBA 6, HBD 1, PSA 80.86, QED 0.52
Compound (SMILES): CCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: ONJATSAJIVHMLQ-GVAUOCQISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 481.64, ALogP 4.39, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCNCc3ccccn3)c2=O)c1
InChIKey: VOLXEUOMDAYBKB-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.53, ALogP 3.51, HBA 7, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CSc2nncn2C)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O
InChIKey: FSQSJCNROUMWQT-BCJPODAPSA-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 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 766.97, ALogP 1.35, HBA 12, HBD 6, PSA 197.83, QED 0.12
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(OCC)ccn2)CC1
InChIKey: KGIKZYZMTIMJTM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 293.37, ALogP 2.51, HBA 5, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): Cc1cccc(C(C)(C)C)c1NC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: SBPATIATVVXAJG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 364.53, ALogP 5.93, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccccc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: NGAZIDIHAFKFJW-MZYLBHOOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.51, ALogP 3.4, HBA 4, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3ccccc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: LSHRSTKKJPIBFR-IEUSDUHPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 460.57, ALogP 4.56, HBA 4, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/N=N/N(C)CCCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: AUHKMKATZQLPOZ-JEIPZWNWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 500.99, ALogP 6.01, HBA 7, HBD 2, PSA 107.76, QED 0.17
Compound (SMILES): Cc1cccc(C)c1NC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: FLABQNHKMUJTCC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.45, ALogP 4.94, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC(C)c1cccc(C(C)C)c1/N=C(\NC#N)NCC1(c2ccccc2)CCCC1
InChIKey: HKHVLGJARCSOPO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.59, ALogP 6.09, HBA 2, HBD 2, PSA 60.21, QED 0.27
Compound (SMILES): Cc1c([Se]c2ccccc2)n(COCCO)c(=S)[nH]c1=O
InChIKey: CTPZRKVTHVQESD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase from peripheral blood mononuclear cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.32
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)c([Se]c2ccccc2)c1Br
InChIKey: UINDHULXSACSGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase from peripheral blood mononuclear cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.12
Compound (SMILES): CCN(Cc1ccc(OC)c(OC)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: MBXCICNJZAYLEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 472.61, ALogP 4.52, HBA 6, HBD 1, PSA 80.86, QED 0.44
Compound (SMILES): CCN(Cc1ccc(OC)cc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: DFUHQLOJRVHHKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 442.58, ALogP 4.51, HBA 5, HBD 1, PSA 71.63, QED 0.5
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: OZJBRAKAFXJSDY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.53, ALogP 4.11, HBA 5, HBD 3, PSA 109.3, QED 0.39
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCC(=O)O)C(=O)O)cc1
InChIKey: VKKOYIHWMBWYRA-JOCHJYFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.54, ALogP 1.45, HBA 8, HBD 5, PSA 182.05, QED 0.21
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC)C(=O)O)C(=O)O)cc1
InChIKey: NMFSAWRHVAFOCB-JWQCQUIFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.62, ALogP 2.62, HBA 8, HBD 5, PSA 182.05, QED 0.18
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](C(=O)O)C(C)C)C(=O)O)cc1
InChIKey: GTNAKOCPDLZWNR-AOYPEHQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.62, ALogP 2.47, HBA 8, HBD 5, PSA 182.05, QED 0.19
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: VEVMTKYBYCRKNN-BDAKNGLRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.24, ALogP 0.71, HBA 4, HBD 3, PSA 122.11, QED 0.32
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c3c2c(c1-c1c(C)cc2c(C(C)C)c(O)c(O)c4c2c1OC4=O)OC3=O
InChIKey: HWMRUPZOGNOXNE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against aldose reductase from human placenta
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.53, ALogP 6.41, HBA 8, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2cccc3ccccc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: HQYUSLKXUOBZCW-IEUSDUHPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 460.57, ALogP 4.56, HBA 4, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): COc1ccc2snc(N3CCNCC3)c2c1
InChIKey: MLIHAILNQREVLG-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 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 249.34, ALogP 1.71, HBA 5, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)c([Se]c2ccccc2)c1Cl
InChIKey: OZRCGWMZQRHJED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase from peripheral blood mononuclear cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.67
Compound (SMILES): CCCCc1ccc(NC(=N)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: MFXMTABKUMGGPF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.5, ALogP 6.07, HBA 2, HBD 3, PSA 57.14, QED 0.33
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)c([Se]c2ccccc2)c1F
InChIKey: FRFLBUHPVDVKFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase from peripheral blood mononuclear cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.22
Compound (SMILES): Cc1c([Se]c2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: QBZVMPXGWMPTKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase from peripheral blood mononuclear cells
Measurement: IC50 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 355.25
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@@H](NC(=O)O[C@@H]1CCOC1)Sc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: UQLIOXPUOMTMBL-PTUXOGIPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit HIV-1 protease cleavage by 50%.
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 523.68, ALogP 2.91, HBA 8, HBD 3, PSA 131.19, QED 0.23
Compound (SMILES): CN(C)CCOc1cncc(Cl)c1
InChIKey: YSNAEMBEDSWMSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 200.67, ALogP 1.68, HBA 3, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: RYSYGNANNWCOSN-QAXCHELISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 614.79, ALogP 4.73, HBA 5, HBD 5, PSA 136.63, QED 0.12
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CN(C)Cc3ccccc3)c2=O)c1
InChIKey: XDMMCTICBNVRHD-HXUWFJFHSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 519.59, ALogP 5.01, HBA 6, HBD 0, PSA 56.47, QED 0.31
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O
InChIKey: TZULDDUNYAGRDC-JFKVGHNISA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 745.92, ALogP 3.24, HBA 9, HBD 6, PSA 176.35, QED 0.17
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: DCYJVKSJIBPVJR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.51, ALogP 5.75, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc3c(-c4cnco4)c[nH]c3c2)o1
InChIKey: WCVIVPSKPGDXAW-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 498.54, ALogP 4.52, HBA 8, HBD 2, PSA 112.66, QED 0.34
Compound (SMILES): COc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C=O)c3c2OC)c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c12
InChIKey: OCTKFTDWELPEGU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against aldose reductase from human placenta
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 546.62, ALogP 6.99, HBA 8, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CCC(CCN)P(C)(=O)O
InChIKey: CCGFQGUALPHBIC-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 165.17, ALogP 1.01, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): CC(CCN)P(C)(=O)O
InChIKey: CCFBFTKQKRGULP-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 151.15, ALogP 0.62, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): NCCCP(=O)(O)CO
InChIKey: ZAQYGKUMUQDMEV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 153.12, ALogP -0.44, HBA 3, HBD 3, PSA 83.55, QED 0.48
Compound (SMILES): NCCCP(=O)(O)C(F)F
InChIKey: TXAHGWWWANKBDA-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 173.1, ALogP 0.83, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3c(N)cc(C(=O)N4CCCCC4)cn3n2)o1
InChIKey: GAYRSWBLTWEKKG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 325.37, ALogP 2.51, HBA 6, HBD 1, PSA 89.66, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1
InChIKey: MMYMZKBXMZBLCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.23, ALogP 2.82, HBA 6, HBD 1, PSA 89.66, QED 0.75
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2cccnc2)c1=O)C(=O)C(F)(F)F
InChIKey: DDCFYPCDGMUSGV-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 529.52, ALogP 3.5, HBA 6, HBD 3, PSA 122.19, QED 0.39
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CN2C(=O)CCC2=O)c1=O)C(=O)C(F)(F)F
InChIKey: JSNNLFMBSOKONN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.49, ALogP 1.87, HBA 7, HBD 2, PSA 134.65, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(NC(=N)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: QGEFSNVVXMZQNJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.5, ALogP 6.02, HBA 2, HBD 3, PSA 57.14, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QSOMBOJKYIKONR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: GQBXEDCNLAXENR-YPKYBTACSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 600.76, ALogP 4.8, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)CCCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: WPWKYFZHRKLCAD-DSPMFFIESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 628.81, ALogP 5.12, HBA 5, HBD 5, PSA 136.63, QED 0.11
Compound (SMILES): CCN(CCc1ccccn1)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIKey: INIVWEDKAZDPCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 455.32, ALogP 3.43, HBA 7, HBD 1, PSA 102.55, QED 0.48
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIKey: VKKPJYXECVYOOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.3, ALogP 3.65, HBA 6, HBD 1, PSA 89.66, QED 0.51
Compound (SMILES): CC1CCCCN1C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1
InChIKey: UUTFSDGTAMPVAL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.27, ALogP 3.35, HBA 6, HBD 1, PSA 89.66, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: NUNHULGUBTYECL-QLFDAEIZSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 284.4, ALogP 3.48, HBA 2, HBD 1, PSA 41.99, QED 0.92