lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NPNQUIGAVYTZLM-ZLXRDAIVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of GluN1/GluN2B NMDA receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 447.62, ALogP 4.34, HBA 5, HBD 2, PSA 106.69, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCc2nc(NCc3cc(=O)c(O)co3)sc2C1)c1cc(Br)c(Br)[nH]1
InChIKey: AGUZQNDLLPHGDQ-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 544.23, ALogP 3.55, HBA 7, HBD 4, PSA 120.25, QED 0.39
Compound (SMILES): CC(C)CCn1c(=O)[nH]c2ccc(NC(=O)C3CCN(C)CC3)cc21
InChIKey: DJXBAHFGDKAEAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.46, ALogP 2.66, HBA 4, HBD 2, PSA 70.13, QED 0.88
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(Cl)cc4)[C@H](C(=O)NCCc4ccc(Cl)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(Cl)cc1
InChIKey: UFZBYPDTFDKKDT-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 998.84, ALogP 7.11, HBA 6, HBD 4, PSA 157.02, QED 0.07
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1ccc(O)c(C=O)c1O2
InChIKey: MWHVFRJRBAIOLR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q08603
Assay: Inhibition of rat Geranylgeranyl transferase type-2 assessed as inhibition of Rab geranylgeranylation by fluorometric Rab prenylation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.28, ALogP 2.54, HBA 7, HBD 2, PSA 119.36, QED 0.5
Compound (SMILES): Cc1nnsc1C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: VTWOYQKZNJIWEK-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.47, ALogP 3.24, HBA 8, HBD 1, PSA 80.66, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2O[C@H]3CCCOc4cccc(c4)CC(=O)N[C@@H](C4CCCCC4)CN1C[C@@H]2O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: KOEJRJBVPQBUHW-YJLZAUHASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of Hepatitis C virus NS4A-NS3 protease by continuous assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 832.01, ALogP 3.43, HBA 11, HBD 4, PSA 190.7, QED 0.18
Compound (SMILES): C[C@H]1SC(C)(C)[C@@H](C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)N1S(=O)(=O)c1ccccc1
InChIKey: ZVQLKFJNEALOSW-LSTHTHJFSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 534.66, ALogP 1.99, HBA 6, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): Cc1cc(=O)c2c(OCC(O)CO)nc(N3CCOCC3)cc2n1-c1c(Cl)cccc1Cl
InChIKey: RRVGPJNLZYITSN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.35, ALogP 2.57, HBA 8, HBD 2, PSA 97.05, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(O)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(O)cc4)[C@H](C(=O)NCCc4ccc(O)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(O)cc1
InChIKey: WSQWNFFBFZIZRM-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 925.05, ALogP 3.32, HBA 10, HBD 8, PSA 237.94, QED 0.06
Compound (SMILES): Cc1cc(F)ncc1C(=O)Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIKey: ZNPKDAJYJOBTSM-FUHWJXTLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-biotin as substrate incubated for 15 mins
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 339.41, ALogP 3.64, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: YMFVMINKCYKHQJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 430.46, ALogP 2.73, HBA 7, HBD 3, PSA 116.5, QED 0.49
Compound (SMILES): CCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCCCC)[C@H](C(=O)NCCCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCC
InChIKey: MIQXEUNJNAPLFC-DOLHKDQQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 1005.53
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)cn1
InChIKey: CQVJGFKTRSGJHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): O=c1[nH]cc(-c2ccc(O)cc2)c2nccn12
InChIKey: RRHWUAUEGSPWKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 227.22, ALogP 1.4, HBA 4, HBD 2, PSA 70.39, QED 0.66
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(Br)cc4c32)N1
InChIKey: WQQWVDYMAJEXGG-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.2, ALogP 1.22, HBA 4, HBD 4, PSA 112.37, QED 0.52
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): [2H]C([2H])(Oc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(O)ccc1C(F)(F)F)C2)C12CCCN1CCC2
InChIKey: HMCHLNGPWJSGGW-FBCWWBABSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 544.62, ALogP 3.71, HBA 8, HBD 2, PSA 76.99, QED 0.59
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KMINHKPRVBVGTB-QNQSMATOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 793.92, ALogP 4.16, HBA 6, HBD 4, PSA 165.22, QED 0.17
Compound (SMILES): CCNCc1cncc(-c2ccc(-c3c[nH]nc3-c3nc4c(F)cc(F)cc4[nH]3)cc2)c1C
InChIKey: JRTXYQSXQIVTGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.49, ALogP 5.38, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)ncc2F)cn1
InChIKey: DWQIZSJQWNJKBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.35, ALogP 3.05, HBA 7, HBD 1, PSA 89.77, QED 0.68
Compound (SMILES): Cc1cc(CNCCO)cc2nc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)oc12
InChIKey: SZFLERAWEJDTCX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 441.49, ALogP 4.2, HBA 7, HBD 2, PSA 100.54, QED 0.43
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)c3ccccc23)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PGTRVBHOCFFNRL-HLYHACLTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 959.16, ALogP 6.91, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): N#CCc1cc(CNCCO)cn2nc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)nc12
InChIKey: AJMQWAZRWYKEIS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 466.5, ALogP 2.85, HBA 9, HBD 2, PSA 128.49, QED 0.4
Compound (SMILES): Cc1nn(C)cc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Cl
InChIKey: GEQMDKKVXALFFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.89, ALogP 1.67, HBA 7, HBD 1, PSA 93.01, QED 0.86
Compound (SMILES): O=C(c1cnn(-c2cc(NCc3ccccc3)ncn2)c1)N1CCOCC1
InChIKey: SNVYCSHDZVNWFI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone as substrate in presence of ATP by luminescent ADP detection assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 364.41, ALogP 1.75, HBA 7, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): Cc1cn(-c2cncc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JFYPAAXJUZZTLT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.41, ALogP 2.7, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: KWWCVMPFEYQWNG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.49, ALogP 3.5, HBA 8, HBD 1, PSA 80.66, QED 0.53
Compound (SMILES): CC1S[C@H](C)N(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O
InChIKey: WDIWMXJMARYXEG-IUTZXFJFSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.63, ALogP 1.6, HBA 6, HBD 4, PSA 144.91, QED 0.39
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIKey: BLJXEZNHCAKXGY-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 (unknown origin)
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.31, ALogP 3.4, HBA 7, HBD 1, PSA 116.13, QED 0.56
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1cn2cc(CNCCO)ncc2n1
InChIKey: STSSUCOXATUOMP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 358.45, ALogP 3.45, HBA 5, HBD 2, PSA 62.45, QED 0.52
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4F)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: NLZJCCMSFAXLTF-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 606.83, ALogP 5.98, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(s1)CN(CCCC(=O)O)CC2
InChIKey: DCUONRRUHDOPCL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 392.52, ALogP 5.01, HBA 4, HBD 1, PSA 53.43, QED 0.64
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.196 nM (pChEMBL 9.710000038146973)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(s1)CN(CCO)CC2
InChIKey: LLPLVMYCYGVCPQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.49, ALogP 4.14, HBA 4, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccc2c(c1)OCCO2
InChIKey: YFDQFFNVABUJPO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 407.5, ALogP 3.79, HBA 6, HBD 2, PSA 72.48, QED 0.69
Compound (SMILES): COc1cccc(-c2ccnc(-c3nc4c(s3)CNCC4)c2C)c1
InChIKey: HEYRUSDMGAIULN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 337.45, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)[C@H]2CC[C@H](C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)CC2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PZDYCVXJBYWTGR-KWFZUSBSSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 915.15, ALogP 5.63, HBA 6, HBD 4, PSA 157.02, QED 0.13
Compound (SMILES): Cc1cc(=O)c2c(OCC(O)CC(O)CO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
InChIKey: XNUWGAOWLHXYGX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 473.74, ALogP 3.14, HBA 7, HBD 3, PSA 104.81, QED 0.49
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(=O)O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: DOINZUVCJSRIKJ-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.85, ALogP 5.54, HBA 7, HBD 3, PSA 103.37, QED 0.35
Compound (SMILES): CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1
InChIKey: BDCNGNJVUCCKLW-YIJABZKVSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at integrin CD11B/CD18 (unknown origin)
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 824.03, ALogP 2.69, HBA 9, HBD 8, PSA 243.29, QED 0.07
Compound (SMILES): Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IHMGTYYJCNIRFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): Cc1nnc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCC3)c2)s1
InChIKey: HQRYNOVKRKLADI-LSDHHAIUSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1/CoREST by SPR analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.44, ALogP 3.1, HBA 5, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): c1ccc(-c2ccc(O[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)nn2)cc1
InChIKey: BGRDESOBNOVWPL-JTHBVZDNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.47, ALogP 3.62, HBA 5, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)cn1
InChIKey: CQVJGFKTRSGJHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): Cc1nn(C)cc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Cl
InChIKey: GEQMDKKVXALFFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.89, ALogP 1.67, HBA 7, HBD 1, PSA 93.01, QED 0.86
Compound (SMILES): Cc1cn(-c2cncc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JFYPAAXJUZZTLT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.41, ALogP 2.7, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4F)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: NLZJCCMSFAXLTF-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 606.83, ALogP 5.98, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(=O)O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: DOINZUVCJSRIKJ-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 632.85, ALogP 5.54, HBA 7, HBD 3, PSA 103.37, QED 0.35
Compound (SMILES): Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IHMGTYYJCNIRFM-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): c1ccc(-c2ccc(O[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)nn2)cc1
InChIKey: BGRDESOBNOVWPL-JTHBVZDNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.47, ALogP 3.62, HBA 5, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)cn1
InChIKey: CQVJGFKTRSGJHB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): Cc1cn(-c2cncc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JFYPAAXJUZZTLT-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 2.7, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: ANGMGEOZQHWOBK-NKPXSSHVSA-N
Target: Sentrin-specific protease 1/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0U3
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc5ccccc5c4)n3)cc2C(F)(F)F)CC1
InChIKey: OMKAVXZZBVVUSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 463.51, ALogP 5.81, HBA 5, HBD 1, PSA 44.29, QED 0.41
Compound (SMILES): COc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1
InChIKey: RGKSOFASRNLNSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.47, ALogP 4.67, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(C#N)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: RZVZIIULURBNHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.46, ALogP 4.53, HBA 6, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: ANGMGEOZQHWOBK-NKPXSSHVSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HC62
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: ANGMGEOZQHWOBK-NKPXSSHVSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HC62
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: OYNBEDDKSIPEQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.85, ALogP 4.4, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IHMGTYYJCNIRFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66