lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2
InChIKey: GTOBFJHFOZIFFU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 316.34, ALogP 3.05, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: UXEWCQUEOJJYLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526.47, ALogP 3.94, HBA 8, HBD 2, PSA 108.63, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CC(=O)Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)sc1C(=O)c1c(Cl)cccc1Cl
InChIKey: ZQXIMAIEMUSYSB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 504.44, ALogP 5.13, HBA 7, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)c2)CC1
InChIKey: WMHURJYFLDPMEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1/Jak3 in human PBMC assessed as inhibition of IL2-stimulated phosphorylation of STAT5
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: UXEWCQUEOJJYLF-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 526.47, ALogP 3.94, HBA 8, HBD 2, PSA 108.63, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CC(=O)Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)sc1C(=O)c1c(Cl)cccc1Cl
InChIKey: ZQXIMAIEMUSYSB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.44, ALogP 5.13, HBA 7, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)c2)CC1
InChIKey: WMHURJYFLDPMEB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: UXEWCQUEOJJYLF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.47, ALogP 3.94, HBA 8, HBD 2, PSA 108.63, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CC(=O)Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)sc1C(=O)c1c(Cl)cccc1Cl
InChIKey: ZQXIMAIEMUSYSB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 504.44, ALogP 5.13, HBA 7, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)c2)CC1
InChIKey: WMHURJYFLDPMEB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK4/Cyclin D1 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK6/Cyclin D1 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK9/Cyclin T1 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 60 mins in the presence of ATP at Km concentration
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2/member 3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88943
Assay: Agonist activity at rat KCNQ2/3 channel expressed in CHO cells by patch clamp method
Measurement: EC50 = 33.07 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.4, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) in the presence of ATP at Km concentration
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCS(=O)(=O)CC1)C2
InChIKey: DDRXKTPRVSLWJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 499.56, ALogP 3.47, HBA 7, HBD 0, PSA 102.6, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2
InChIKey: GTOBFJHFOZIFFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 316.34, ALogP 3.05, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CC1CCCO1)C2=O
InChIKey: NPARGIPVMVHJIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.47, ALogP 3.94, HBA 6, HBD 0, PSA 77.69, QED 0.58
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCOC1)C2
InChIKey: CTWBYWXKUNSXJJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.47, ALogP 3.68, HBA 6, HBD 0, PSA 77.69, QED 0.61
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC1)C2
InChIKey: OZVXGPJLSRNTCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 407.45, ALogP 2.98, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2
InChIKey: GTOBFJHFOZIFFU-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 316.34, ALogP 3.05, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CN(C)[C@@H]1CN(C2CCc3cccc(F)c32)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: REVJNSVNICWODC-DEWJTGPOSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15910
Assay: Inhibition of PRC2 complex of EZH2-EED-SUZ12 (unknown origin) using human nucleosome as substrate incubated for 70 mins in presence of [3H]SAM
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 486.66, ALogP 2.92, HBA 5, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2
InChIKey: GTOBFJHFOZIFFU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 316.34, ALogP 3.05, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H]1CC[C@H](N)CC1)OCCCCCCCCCCCCCC.Cl
InChIKey: VZJZCISEILCZGO-MMCIQVQESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 609.04, ALogP 10.42, HBA 4, HBD 2, PSA 73.58, QED 0.07
Compound (SMILES): CCC(C(=O)O)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(F)c(F)cc21
InChIKey: PMAMDXBXQJIVJC-BWAHOGKJSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Binding affinity to human N-terminal His6-tagged 15N-labelled KRS (1 to 207 residues) expressed in Escherichia coli BL21(DE3) measured by flourescence based binding titration assay
Measurement: Kd = 49240 nM (pChEMBL 4.309999942779541)
Descriptors: MW 444.38, ALogP 4.78, HBA 4, HBD 1, PSA 71.66, QED 0.59
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)C1
InChIKey: RKNGTCDEHZFRSK-HSZRJFAPSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 448.53, ALogP 4.17, HBA 6, HBD 1, PSA 89.41, QED 0.45
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3ccnc23)C1
InChIKey: YVKWOGKMJMDEEE-BYNSBNAKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 383.46, ALogP 0.28, HBA 6, HBD 1, PSA 86.08, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: BDQOZZHKPLEEEM-GEFUHLBYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 730.66, ALogP 7.78, HBA 8, HBD 1, PSA 114.32, QED 0.18
Compound (SMILES): c1cc(-c2n[nH]c3ccc(-c4nncn4C4CCC4)cc23)cc(-n2cnc(C3CC3)c2)c1
InChIKey: UKMFYECRYATMFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.51, ALogP 5.28, HBA 6, HBD 1, PSA 77.21, QED 0.42
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: COPVHASTFMTMRL-NAFQGPLCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 2177.51
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JRGZIYPVWSUVFW-UTHXDEJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1803.35
Compound (SMILES): NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LMGBTFIGXPHPND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 504.68, ALogP 2.99, HBA 6, HBD 2, PSA 85.15, QED 0.58
Compound (SMILES): COc1cc(C(=O)O)ccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: SFJSCHGWQZZGKV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 535.02, ALogP 6.14, HBA 7, HBD 1, PSA 98.49, QED 0.33
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQCZOBZKBAZEJU-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 931.16, ALogP -0.49, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): O=C(O)c1cn(CCCc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: ARMWXMIEFDONBW-UHFFFAOYSA-N
Target: Pannexin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIP4
Assay: Inhibition of mouse Panx-1 expressed in Xenopus laevis oocytes assessed as inhibition of membrane current cells held at -60 mV and voltage steps to +60 mV in presence of CBX measured by Whole cell voltage clamp assay relative to control
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.34, ALogP 3.88, HBA 4, HBD 1, PSA 85.37, QED 0.55
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1C(C)COC
InChIKey: HJQITIVMLWWCQS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.47, ALogP 4.22, HBA 8, HBD 0, PSA 84.43, QED 0.45
Compound (SMILES): COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)c(OC)cc1O
InChIKey: QADWTEIFYFLHLO-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 630.83, ALogP 4.5, HBA 8, HBD 3, PSA 125.4, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-OBMAMOENSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)CN2CCS(=O)(=O)CC2)nc1-c1cnn(C(C)C)c1
InChIKey: IBJWEQLGJBSZHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.64, ALogP 2.59, HBA 9, HBD 1, PSA 113.32, QED 0.54
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)c1
InChIKey: XHBPKYNEBVKBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 473.55, ALogP 4.59, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): CCOC(=O)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: GPEPITOWXAKOSB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by colorimetric assay
Measurement: IC50 = 4.502 nM (pChEMBL 8.350000381469727)
Descriptors: MW 380.4, ALogP 1.76, HBA 6, HBD 2, PSA 102.32, QED 0.66
Compound (SMILES): CCCC(c1nc2ccc(NCC)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: LFYAALVOGCYFGQ-NYTJIUQPSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.56, ALogP 3.37, HBA 6, HBD 2, PSA 62.19, QED 0.77
Compound (SMILES): C#CCN(C)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: UAAPLIWBESOIPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.69, ALogP 2.08, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CC(C)c1cc(F)c(F)c2c1CC(=O)NS(=O)(=O)c1nn(cc1F)C(C)(C)COc1cc-2ccn1
InChIKey: JQGGUGOGMMPUTR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 508.52, ALogP 3.66, HBA 7, HBD 1, PSA 103.18, QED 0.54
Compound (SMILES): Cc1cc(-c2nc3c(s2)CCCC3)c2ncn(C(C)C)c(=O)c2c1
InChIKey: KYGYVZRUGFPSFV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 4.29, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(C1CC1)c1ccncc12.[Na+]
InChIKey: PSJTZNIWJPKGQS-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 263.3, ALogP 3.96, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(CCOCCO)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: MDDTXWKBXKJAGB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.67, ALogP 4.83, HBA 11, HBD 1, PSA 135.14, QED 0.12
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: DYDURBMNGIQFMM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 648.87, ALogP 8.49, HBA 7, HBD 1, PSA 98.08, QED 0.08
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1Cc1ccccc1
InChIKey: RYGSWLNQJYEQQO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 38130 nM (pChEMBL 4.420000076293945)
Descriptors: MW 264.33, ALogP 3.27, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)C3CCCC3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: HCBTTXQEAOFSNC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.02, ALogP 5.26, HBA 5, HBD 1, PSA 85.6, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc(Cl)cc3)cccc21
InChIKey: ZBQQKKVZHBBGSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.95, ALogP 4.7, HBA 5, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)c(F)c4)CC3)c2n1
InChIKey: SWRWDZXTXMXZOR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 428.94, ALogP 4.23, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)OC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: GFHDQRKCGXPMNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 543.44, ALogP 3.22, HBA 7, HBD 3, PSA 134.69, QED 0.46
Compound (SMILES): CC(C)c1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: NYKXCRLJKONENG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.56, ALogP 2.07, HBA 5, HBD 1, PSA 100.78, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccc(F)cc32)cc1
InChIKey: PFBPNIBNORWODE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 314.36, ALogP 3.29, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GZJIPUXBBMCZCH-UNHORJANSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1111.32
Compound (SMILES): C[C@H]1CCCN1C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3ccnc23)C1
InChIKey: PTASFCFUSDLTGY-NNPSNHGLSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.52, ALogP 1.21, HBA 6, HBD 1, PSA 86.08, QED 0.8
Compound (SMILES): CC[C@@H](N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc21)C(F)(F)F
InChIKey: GYUBPFUPUNUVRJ-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human GST-tagged CDK2/FLAG-Cyclin E1 (unknown origin) expressed in baculovirus expression system incubated for 60 mins by HTRF enzyme activity assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 455.46, ALogP 2.85, HBA 6, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2ccccn12
InChIKey: JAJHZQMZEXOYNC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release using fluorogenic HDAC substrate 3 measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.52, ALogP 6.82, HBA 7, HBD 2, PSA 96.93, QED 0.27
Compound (SMILES): Cc1c(-c2ccc(CNCCO)nc2)cccc1-c1cccc(-c2ccc(CNCCO)cn2)c1C
InChIKey: MCCWKRBUASIQIZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.63, ALogP 4.26, HBA 6, HBD 4, PSA 90.3, QED 0.24
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: ZHLMZMGUSDYXJC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 887.98, ALogP 8.64, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)SC(=O)N12
InChIKey: SIALOCMGLGJOEY-OHSXHVKISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 665.59, ALogP 10.79, HBA 3, HBD 0, PSA 29.54, QED 0.25
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: MEXBWEBSXKCCSI-WDYNHAJCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 586.78, ALogP 6.81, HBA 7, HBD 1, PSA 97.56, QED 0.21
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc2ccccc2[nH]1
InChIKey: ATQSLFOVLSQNJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 23680 nM (pChEMBL 4.630000114440918)
Descriptors: MW 320.27, ALogP 4.23, HBA 2, HBD 3, PSA 69.81, QED 0.66
Compound (SMILES): CCOC(=O)c1ccnc(-c2ccn(CC)n2)c1
InChIKey: FGQKPMNDFGCVRY-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 2434 nM (pChEMBL 5.610000133514404)
Descriptors: MW 245.28, ALogP 2.14, HBA 5, HBD 0, PSA 57.01, QED 0.77
Compound (SMILES): COc1ccc(/C(C)=N\OCC(=O)N2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: FNQKMGFRSDCOQF-QJOMJCCJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D catalytic domain (244 to 578 residues) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.51, ALogP 3.39, HBA 6, HBD 0, PSA 69.59, QED 0.51
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: YZVXYHJAPWAARZ-LTZHBBNCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 2312.59
Compound (SMILES): CNC(=O)c1cc(-n2ncc3nc(Nc4ccccc4Cl)ncc32)cs1
InChIKey: MIRKUAGPNQXHEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.85, ALogP 3.63, HBA 7, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): COC(c1ccc(C(F)(F)F)nc1)c1c[nH]c(C(=O)NC(C)c2cc(C)on2)c1C
InChIKey: VMLUCESRQCMTDU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.41, ALogP 4.26, HBA 5, HBD 2, PSA 93.04, QED 0.62
Compound (SMILES): O=C1NCc2c(F)cccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: WKSROPPHFCZRMW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.43, ALogP 2.11, HBA 6, HBD 2, PSA 78.32, QED 0.76
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC5(CO)CC4C5)c4c3C[C@H]3C[C@@H]43)CC2)c1C
InChIKey: XXUDSKNFZITCKY-QTIKAUNUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells incubated for 48 hrs by fluorescence microplate reader assay
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 503.65, ALogP 2.5, HBA 6, HBD 1, PSA 81.91, QED 0.68
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QLEAZXNEYDHBJE-BAQBVXSRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 930.63, ALogP 3.65, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): COc1ccc(/C=C/c2coc3ccccc3c2=O)cc1
InChIKey: KGESUPZVAQIVEH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 278.31, ALogP 3.97, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2c(F)cccc2Cl)CC1
InChIKey: GSZBSIFTSTXFAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 443.87, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): COc1ccc(N2/C(=N/c3ccccc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: CLEDAPASKQSFTA-CYYJNZCTSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.48, ALogP 6.53, HBA 2, HBD 0, PSA 24.83, QED 0.4
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC1CCC(C(C)(C)C)CC1
InChIKey: ZCARHYRCAXXMFO-BFZVMRKTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 597.98, ALogP 7.19, HBA 3, HBD 3, PSA 72.69, QED 0.24
Compound (SMILES): O=C(O)CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIKey: ANRGNNSUQLCKLH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.46, ALogP 4.07, HBA 6, HBD 1, PSA 80.9, QED 0.45
Compound (SMILES): CC(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(C)=O)cc2)cc1
InChIKey: JZWPFUMWVLLUEY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP 4.32, HBA 8, HBD 1, PSA 99.64, QED 0.44
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCN1CCN(c2ccccn2)CC1
InChIKey: QIWDESFBOGLASL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.9, ALogP 3.69, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCCC2)ccc1OCc1ccccc1
InChIKey: RAYMDQBAADDMJR-ACCUITESSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 27940 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.45, ALogP 4.3, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cn1c(Cl)cnc1CNc1cc2sncc2cc1F
InChIKey: GGKJZPQKGGSLMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 296.76, ALogP 3.43, HBA 5, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2ccc3ccccc3c2)cc1
InChIKey: WPLSWIIRVXCXJV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.55, ALogP 6.24, HBA 4, HBD 2, PSA 60.99, QED 0.34
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: PWTMEJOXAUSTDY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.88, ALogP 2.04, HBA 5, HBD 2, PSA 94.64, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2cncc(-c3nc4cc(C)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: SEJXOCKJSJRSPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 443.55, ALogP 4.55, HBA 6, HBD 2, PSA 89.29, QED 0.47
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(-c3ccccc3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: MFMVYTWBVMURBY-PLQXJYEYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 595.75, ALogP 4.97, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccnn3)cc2)c(C(N)=O)n1N
InChIKey: XAHHMDNGEPLFAQ-INIZCTEOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 460.5, ALogP 1.64, HBA 8, HBD 3, PSA 162.12, QED 0.37
Compound (SMILES): O=C(O)c1cccc(COc2ccc(F)cc2Cl)c1
InChIKey: BXJRYAPSPLQODD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 280.68, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: VYNVIHJDBGWNKO-WUFINQPMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.64, ALogP 5.02, HBA 3, HBD 3, PSA 44.29, QED 0.4
Compound (SMILES): CNCc1ccc2c(c1)[C@@H](CCC(O)CO)[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: USDYYEAFZFCNDH-CIOOZTDDSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 AD8 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 535.02, ALogP 1.32, HBA 6, HBD 8, PSA 172.59, QED 0.13
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(F)c3)cccc21
InChIKey: KDNDKBGYZQGLLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.45, ALogP 4.37, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CC1(C)CC(n2nnc3cc(-c4ccc(-c5ncco5)cc4O)nnc32)CC(C)(C)N1
InChIKey: RFGGSEMUUYIZBV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 419.49, ALogP 3.73, HBA 9, HBD 2, PSA 114.78, QED 0.52
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: IGIRIPQQEQZJIY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56