lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: JKPZBEPEWQIJPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.34, ALogP 2.94, HBA 4, HBD 0, PSA 81.48, QED 0.74
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KELCEMAQBNDKHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.32, ALogP 4.09, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: VJCOAHGJGIGIFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.32, ALogP 4.09, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: ZJDHNKQXFQFOCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 481.32, ALogP 4.09, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): Cc1cccc(CNC(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(-n4ccc(C)n4)cc3Cl)CCC2(F)F)n1
InChIKey: VTWDKRCVVJVOLW-UQQQWYQISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 562.02, ALogP 5.92, HBA 5, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): COc1cccc(CNC(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(-n4ccc(C)n4)cc3Cl)CCC2(F)F)n1
InChIKey: VFGUUFALPPOHKD-ULJHMMPZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 578.02, ALogP 5.62, HBA 6, HBD 1, PSA 89.35, QED 0.3
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(N)n4)c4ccccc43)c(Cl)c2)n1
InChIKey: HLUSMHIRGMOTIA-KQWNVCNZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 563.01, ALogP 5.2, HBA 6, HBD 2, PSA 106.14, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(N(C)C)n4)c4ccccc43)c(Cl)c2)n1
InChIKey: OHQLZPXJQBKSLE-BWAHOGKJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 591.06, ALogP 5.68, HBA 6, HBD 1, PSA 83.36, QED 0.29
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(C#N)n4)c4ccccc43)c(Cl)c2)n1
InChIKey: IKROSHQRMVKMPT-XYGWBWBKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 573, ALogP 5.49, HBA 6, HBD 1, PSA 103.91, QED 0.32
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cnccn4)c4ccccc43)c(Cl)c2)n1
InChIKey: WFRIXBWHSNWUBY-HAHDFKILSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NSIRGUFHFKNWAL-FJZIVNPHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 3420.98
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)CCCCCCCBr)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KISHFQJCTZIZSW-RJKLHVOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 3449.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)CCCCCCN)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VTXVYRYQPNSSAH-BIRBKHCFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 3371.91
Compound (SMILES): CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: DVGKYAQPKNHVQM-RJKLHVOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 3369.93
Compound (SMILES): CCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChIKey: LDNMHNFLAWIGJE-SRFZDSCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK-0677 from human growth hormone secretagogue receptor
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1711.9
Compound (SMILES): CCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: FWVXFAOALCFXBB-ZJZGAYNASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK-0677 from human growth hormone secretagogue receptor
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 620.75, ALogP -0.84, HBA 9, HBD 7, PSA 232.04, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)CCCCCF)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIKey: PDVPKFWYKOWYHY-MLCQCVOFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human growth hormone secretagogue receptor expressed in CHO-K1 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 623.73, ALogP -1.7, HBA 8, HBD 8, PSA 234.84, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)CCCCCF)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
InChIKey: KSMWYFAQCOQYMU-QYVHPJMQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human growth hormone secretagogue receptor expressed in CHO-K1 cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1713.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)CCCCCCCCF)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
InChIKey: LAIGTXBXGMHUKB-LZXFXRMESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human growth hormone secretagogue receptor expressed in CHO-K1 cells
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1755.98
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)CCCCCCCCCCCF)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
InChIKey: OGHNLRYTLXKMND-BYIPITHXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human growth hormone secretagogue receptor expressed in CHO-K1 cells
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1798.06
Compound (SMILES): Cc1cc(N)nc(CC(C)F)c1
InChIKey: MBHRCNFCHFHUKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 168.22, ALogP 1.87, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC(C)=Cc1cc(C)cc(N)n1
InChIKey: BHPPONCQQUIFAK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 162.24, ALogP 2.4, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): C/C=C/c1cc(C)cc(N)n1
InChIKey: QHUQCHMVBGZYHI-ONEGZZNKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 148.21, ALogP 2.01, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cc1cc(N)nc(CC(C)O)c1
InChIKey: KSEWELLLEMDLDQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 1776 nM (pChEMBL 5.75)
Descriptors: MW 166.22, ALogP 0.9, HBA 3, HBD 2, PSA 59.14, QED 0.69
Compound (SMILES): COC(C)Cc1cc(C)cc(N)n1
InChIKey: YDKPONZLNADWND-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 180.25, ALogP 1.55, HBA 3, HBD 1, PSA 48.14, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CC(C)OCCF)c1
InChIKey: KYQKBPUATKJIAU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 212.27, ALogP 1.89, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): Cc1cc(N)nc(CCCF)c1
InChIKey: UWBOFUBWKXYIJF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 168.21, ALogP 1.87, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@]3(CCCO3)C2)cc1
InChIKey: DAGHEYWNTBUEHR-FCVSFWEXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 574.74, ALogP 4.14, HBA 7, HBD 2, PSA 114.4, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@@H]3OCC[C@@H]32)cc1
InChIKey: BINXAIIXOUQUKC-MMKSVXGCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 562.69, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@@H]3OCCC[C@@H]32)cc1
InChIKey: LDJWKKOBSVJUAX-VFHRMQJUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 576.71, ALogP 3.19, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@H]3OCO[C@@H]23)cc1
InChIKey: NVHAQXGETXIOLO-SHZNSVIDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 562.69, ALogP 2.94, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@H]3OCC[C@@H]23)cc1
InChIKey: ULOQXVQUXUKEJL-RISWUJQPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 601.72, ALogP 2.23, HBA 8, HBD 3, PSA 143.5, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QLXGCRQIMMFYJL-RJVRHGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 763.89, ALogP -1.09, HBA 10, HBD 10, PSA 309.44, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIKey: ZMUJLPMFGFHYOY-JVACCQEYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 687.99, ALogP 3.6, HBA 8, HBD 6, PSA 174.96, QED 0.11
Compound (SMILES): Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: OFAZWNGNAATRSH-GWCXRDAXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 658.86, ALogP 1.43, HBA 10, HBD 5, PSA 197.82, QED 0.15
Compound (SMILES): Cc1nc(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)c(C)o1
InChIKey: UDROXIDKAFGJQP-ACAMQMCKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant memapsin 2
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 659.85, ALogP 1.76, HBA 10, HBD 5, PSA 206.03, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: NMNZCBCNNBOZGJ-MTXKAQRHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 864.1, ALogP 6, HBA 9, HBD 5, PSA 186.32, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: KMAMPFGXPHTYPQ-KMHPXQNHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 805.03, ALogP 6.38, HBA 7, HBD 4, PSA 153.2, QED 0.1
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: HPLZVLGCPPHPFD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 356.4, ALogP 1.81, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: ZPKCBEFUDFBHGK-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 404.45, ALogP 2.43, HBA 5, HBD 0, PSA 105.27, QED 0.57
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC4)ccc32)cc1
InChIKey: FBRPJIVSTMGXJF-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 434.48, ALogP 2.44, HBA 6, HBD 0, PSA 114.5, QED 0.53
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: RAEYMJUJEXDUSW-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.34, ALogP 3.74, HBA 5, HBD 0, PSA 105.27, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: COMPSSLDEBYAIL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.48, ALogP 2.82, HBA 5, HBD 0, PSA 105.27, QED 0.56
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(F)c(Cl)c2)cc(OC)c1OC
InChIKey: WXSBCFUNXZCXIL-OAHLLOKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 468.87, ALogP 3.11, HBA 6, HBD 3, PSA 123.19, QED 0.49
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCc2cccc(I)c2)cc(OC)c1OC
InChIKey: BXJNUUXUWSKOHW-MRXNPFEDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 556.35, ALogP 2.6, HBA 6, HBD 3, PSA 123.19, QED 0.36
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCc2ccc(Cl)cc2F)cc(OC)c1OC
InChIKey: CHEGCBAIFIIJMZ-MRXNPFEDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 482.89, ALogP 2.78, HBA 6, HBD 3, PSA 123.19, QED 0.45
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: NZUPOWIVCPHOCT-PPHFNVEESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 588.87, ALogP 7.79, HBA 5, HBD 2, PSA 93.06, QED 0.32
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: VUGASJSHDNPVJL-VSNHDWAHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 586.85, ALogP 8, HBA 5, HBD 1, PSA 89.9, QED 0.33
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1
InChIKey: GEOAWVCOBSLRNC-JXGRFAEPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 604.87, ALogP 6.76, HBA 6, HBD 3, PSA 113.29, QED 0.3
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](OC(=O)CC(C)(C)C(=O)O)C[C@]23C)O1
InChIKey: GGMOUZLNXHMKPT-JXGRFAEPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 604.87, ALogP 6.76, HBA 6, HBD 3, PSA 113.29, QED 0.3
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4[C@@H](OC(=O)CC(C)(C)C(=O)O)C[C@]23C)O1
InChIKey: JQOJEESTOSSFRJ-OZLCUDMESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 733, ALogP 7.82, HBA 8, HBD 3, PSA 156.66, QED 0.2
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4[C@@H](OC(=O)CC(C)(C)C(=O)O)C[C@]23C)O1
InChIKey: RTMOKFYPYVVSMG-OSQRPOOXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by HPLC method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 730.98, ALogP 8.02, HBA 8, HBD 2, PSA 153.5, QED 0.22
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(C)cc2)cc1OC
InChIKey: LIAOTEQQTPWSMG-NUCSPZLJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 426.47, ALogP 3.01, HBA 5, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(F)cc2)cc1OC
InChIKey: IGGAUACBPJXFHC-ITHMCKDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 430.43, ALogP 2.84, HBA 5, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: RKBGHASJAPIGMP-ITHMCKDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 446.89, ALogP 3.36, HBA 5, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): Cc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl.Cl
InChIKey: TUHSQIKFHKTCBE-GXKRWWSZSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 243.31, ALogP 1.4, HBA 3, HBD 2, PSA 71.77, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl.Cl
InChIKey: DKJJRCUVPIGTNL-GXKRWWSZSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 259.31, ALogP 1.1, HBA 4, HBD 2, PSA 81, QED 0.81
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Oc2ccccc2)cc1
InChIKey: LBIGDVCCZYBZBL-NTEVMMBTSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.38, ALogP 2.88, HBA 4, HBD 2, PSA 81, QED 0.7
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: UCWOUUXKIKMWEY-TXEPZDRESA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.41, ALogP 2.67, HBA 4, HBD 2, PSA 81, QED 0.66
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(F)cc1F
InChIKey: KNTXLSPWDGBAHG-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 265.26, ALogP 1.37, HBA 3, HBD 2, PSA 71.77, QED 0.86
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: XETYKWRATFXPHG-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.17, ALogP 2.4, HBA 3, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccccn2)c(O)c1
InChIKey: YAHWXTXIQYBMGR-PDGQHHTCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.29, ALogP 3.46, HBA 5, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): OC[C@H]1CN(Cc2ccccc2)CCCN1Cc1ccccc1
InChIKey: WWYPEUUJEKQBLS-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by liquid scintillation analyzer
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 310.44, ALogP 2.76, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): COC(CN1CCCN(Cc2ccccc2)[C@@H](CO)C1)OC
InChIKey: DPWJZQJZQFPBJA-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by liquid scintillation analyzer
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 308.42, ALogP 1.17, HBA 5, HBD 1, PSA 45.17, QED 0.77
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: NDGJQVSJFLPIKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.82, ALogP 1.58, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccnn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GPBATYISDDVOGP-KQWNVCNZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human V2 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): Cc1cc(N)nc(CCCCF)c1
InChIKey: OTKWRERYYAYGSY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 182.24, ALogP 2.26, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: NTYVQLJOENRPJL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 448.5, ALogP 2.83, HBA 6, HBD 0, PSA 114.5, QED 0.51
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCc2ccc(Br)cc2F)cc(OC)c1OC
InChIKey: ZSUBNFVJGMRAEZ-MRXNPFEDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 527.34, ALogP 2.89, HBA 6, HBD 3, PSA 123.19, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CCCC(=O)O1
InChIKey: JKDAAJLXLBIPGC-DGYCAGFBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.46, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CCCCC(=O)O1
InChIKey: QBMIPNMCJMPUOV-IDNQLYMWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.49, ALogP 5.1, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): COC(=O)C1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O
InChIKey: LTDZSQRPECWURW-AEABNMGWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.5, ALogP 4.11, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CC=CC(=O)O1
InChIKey: LMZXGEIBWUQKLA-DGYCAGFBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 338.45, ALogP 4.49, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccc(O)cc21
InChIKey: KDHJXFSAMCTHGR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.35, ALogP 3.2, HBA 5, HBD 2, PSA 84.47, QED 0.54
Compound (SMILES): CC1CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O
InChIKey: YMZPSVHMSDTSBG-SNNFHWQASA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 338.49, ALogP 5.25, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O
InChIKey: HKUHOTAJMYCHKG-PJPYIVHJSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 352.52, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(Br)cc2)cc1OC
InChIKey: OCOIMWKYFQPVIV-ITHMCKDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 491.34, ALogP 3.47, HBA 5, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: OWAZPECJBDIMFM-KLXURFKVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.23, ALogP 1.79, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): Oc1ccc(CNCc2ccccc2)c2cccnc12
InChIKey: CKFSZNNHRZDPJV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.33, ALogP 3.23, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: AJFFBPZYXRNAIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 557.22, ALogP 4.74, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: MCNQUWLLXZZZAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.36, ALogP 4.86, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Br)cc1
InChIKey: UWOKTBSWRFWHHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 480.37, ALogP 4.31, HBA 6, HBD 1, PSA 83.18, QED 0.59
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(F)cc2Cl)cc1
InChIKey: BGVIIZRRMUKRPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.91, ALogP 4.34, HBA 6, HBD 1, PSA 83.18, QED 0.62
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CCC(=O)O1
InChIKey: WJTQAIIEUXLAEB-FJWRRNOESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory activity against human placenta 17-beta-hydroxysteroid dehydrogenase type 2 (17-beta-HSD type 2)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.44, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CC1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O
InChIKey: FAZGTKALGZTMQB-YFOKEIKWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.49, ALogP 4.96, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O
InChIKey: DXLSQWPBMJRKEP-PJPYIVHJSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 368.52, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CC1CC(=O)O[C@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)C1
InChIKey: JXXDUTXBMVLCBL-ZEBUZJRHSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.49, ALogP 4.96, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C=CCC1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O
InChIKey: OKENEFVVCRNONQ-PTCVVWTPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.53, ALogP 5.52, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]1CCCC(=O)O[C@@H]12
InChIKey: CUBJBNIDFCEHJC-IZSGYEDXSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 340.46, ALogP 4.57, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@]21CCCC(=O)O1
InChIKey: JFEVGYBOFUOWOA-DGYCAGFBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-testosterone after 18 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.46, ALogP 5.01, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): OC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1
InChIKey: SOUPGWGAPDMYFM-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by liquid scintillation analyzer
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 296.41, ALogP 2.37, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): COC(CN1CCN(Cc2ccccc2)[C@@H](CO)C1)OC
InChIKey: QDWLCSVLVCKQMQ-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by liquid scintillation analyzer
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 0.78, HBA 5, HBD 1, PSA 45.17, QED 0.75
Compound (SMILES): CC(C)C(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: GCEYKTZXUXSFFO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human H1 receptor expressed in insect Sf9 cells co-expressing RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 237.31, ALogP 0.43, HBA 2, HBD 3, PSA 96.16, QED 0.39
Compound (SMILES): Cc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-]
InChIKey: XLMWLFZADLUISU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.62, ALogP 5.45, HBA 2, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: ZKIZBXWHVOAQQX-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 353.81, ALogP 1.04, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: GWUOJELSUSGGDU-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 388.26, ALogP 1.69, HBA 8, HBD 3, PSA 105.32, QED 0.54
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-STHLEMNDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: JCAVHDDDZIXFHB-NNBIHLJJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 414.29, ALogP 1.94, HBA 8, HBD 3, PSA 105.32, QED 0.52
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: NLIFRXPNXHCYSY-QTDMDRALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.84, ALogP 1.43, HBA 8, HBD 3, PSA 105.32, QED 0.7
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2cccnc2)c(O)c1
InChIKey: NRKIJCMMVVVMMI-UNOMPAQXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 497.29, ALogP 3.46, HBA 5, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccncc2)c(O)c1
InChIKey: TZSDHGZRVRFQJS-UNOMPAQXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.29, ALogP 3.46, HBA 5, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): CCCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: WJJVWYDZDZLLIM-WJDWOHSUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.29, ALogP 3.19, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): COc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)nc1O
InChIKey: ZBZQMUXALYQGHV-WZUFQYTHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.21, ALogP 1.2, HBA 7, HBD 3, PSA 113.44, QED 0.36
Compound (SMILES): CCCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)nc1O
InChIKey: ZILHHRSTJXVDBQ-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: NKGQEURLMKSCFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 363.27, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: ZEZGDINSGFVJCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.27, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1
InChIKey: ZKOJGGOBCWAUBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 397.71, ALogP 2.89, HBA 3, HBD 0, PSA 57.69, QED 0.79