lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.c1cnc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: OFHKPFMZXBAWEF-CTERPIQNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 191.23, ALogP 0.61, HBA 4, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cn2)ncc1Cl
InChIKey: PQTGAAIDDFNDPD-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 396.88, ALogP 4.16, HBA 7, HBD 2, PSA 75.2, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(C2CCCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cnnc(Cl)c4)C5)nc32)c1
InChIKey: PLPZMVARYYWCLF-GPPXOJMUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.99, ALogP 5.38, HBA 7, HBD 1, PSA 71.76, QED 0.5
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4cccc(C(=O)N(C)C)c4)cccn23)cn1.Cl
InChIKey: YGBXTRJHKVGXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.74, HBA 6, HBD 1, PSA 88.83, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1C(F)(F)F
InChIKey: SCNMJGFMXAIFOK-QGZVFWFLSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 593.7, ALogP 6.58, HBA 8, HBD 2, PSA 100.36, QED 0.22
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccccc1
InChIKey: AVFXAMHRFSTYGE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 372.43, ALogP 2.95, HBA 5, HBD 3, PSA 98.04, QED 0.55
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C(F)F)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MFFLSLHWVKDGIM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 489.44, ALogP 5.95, HBA 6, HBD 1, PSA 85.17, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CNCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: BULBBWSMORELAY-HXUWFJFHSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 522.68, ALogP 4.56, HBA 8, HBD 3, PSA 112.39, QED 0.35
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ZQNBGNVHATVXKI-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.53, ALogP 6.21, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: GZMWXQDVLLWRPN-VNMUXGFYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta5 (Gly24 to Asn719 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 560.61, ALogP -2.55, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): COc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: BBDLGEJJPNXUSB-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.92, ALogP 3.77, HBA 8, HBD 2, PSA 78.44, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2cccnc2)ncc1Cl
InChIKey: ZXKIYROXQGLAMR-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cn2)ncc1Cl
InChIKey: PQTGAAIDDFNDPD-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 396.88, ALogP 4.16, HBA 7, HBD 2, PSA 75.2, QED 0.67
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1C(F)(F)F
InChIKey: SCNMJGFMXAIFOK-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 593.7, ALogP 6.58, HBA 8, HBD 2, PSA 100.36, QED 0.22
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccccc1
InChIKey: AVFXAMHRFSTYGE-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 372.43, ALogP 2.95, HBA 5, HBD 3, PSA 98.04, QED 0.55
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cnn(-c2ccc(F)cc2)c1
InChIKey: HPNRVPHONJCSQC-KRWDZBQOSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.4, ALogP 3.83, HBA 6, HBD 1, PSA 86.94, QED 0.46
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): Cn1ncc(-c2nc(N[C@H]3CC[C@H](N)CC3)ncc2F)c1CC1CC1
InChIKey: YSPIHUWHLMNFOV-JOCQHMNTSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 52.97 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.44, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.87
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C(F)F)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MFFLSLHWVKDGIM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.44, ALogP 5.95, HBA 6, HBD 1, PSA 85.17, QED 0.31
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3ccc(F)cc3)[nH]2)C1
InChIKey: DHDVNZCBVBNUML-IBGZPJMESA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CNCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: BULBBWSMORELAY-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 522.68, ALogP 4.56, HBA 8, HBD 3, PSA 112.39, QED 0.35
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: GZMWXQDVLLWRPN-VNMUXGFYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to recombinant human integrin alpha5 (Phe42 to Tyr995 residues) beta1 (Gln21 to Asp728 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 560.61, ALogP -2.55, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): COc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: BBDLGEJJPNXUSB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.92, ALogP 3.77, HBA 8, HBD 2, PSA 78.44, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2cccnc2)ncc1Cl
InChIKey: ZXKIYROXQGLAMR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cn2)ncc1Cl
InChIKey: PQTGAAIDDFNDPD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 4.16, HBA 7, HBD 2, PSA 75.2, QED 0.67
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1C(F)(F)F
InChIKey: SCNMJGFMXAIFOK-QGZVFWFLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 593.7, ALogP 6.58, HBA 8, HBD 2, PSA 100.36, QED 0.22
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): Cn1ncc(-c2nc(N[C@H]3CC[C@H](N)CC3)ncc2F)c1CC1CC1
InChIKey: YSPIHUWHLMNFOV-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 21.51 nM (pChEMBL 7.670000076293945)
Descriptors: MW 344.44, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.87
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CNCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: BULBBWSMORELAY-HXUWFJFHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 522.68, ALogP 4.56, HBA 8, HBD 3, PSA 112.39, QED 0.35
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: GZMWXQDVLLWRPN-VNMUXGFYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta6 (Gly22 to Asn707 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 560.61, ALogP -2.55, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: GZMWXQDVLLWRPN-VNMUXGFYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta8 (Glu43 to Arg684 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 560.61, ALogP -2.55, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: GZMWXQDVLLWRPN-VNMUXGFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet integrin alpha2b beta3 by ELISA based solid phase binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP -2.55, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): COc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: DFOFHBOEGSDWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): COc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: DFOFHBOEGSDWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): COc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: DFOFHBOEGSDWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): COc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: DFOFHBOEGSDWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): COc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: DFOFHBOEGSDWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 4 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.4/beta1/beta2 expressed in CHO cells with -120 mV holding potential by whole cell manual patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.1/beta1/beta2 expressed in HEK293A cells with -120 mV holding potential by whole cell manual patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.5/beta1/beta2 expressed in HEK293A cells with -140 mV holding potential by whole cell manual patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells with -120 mV holding potential by whole cell manual patch clamp method
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): CCn1sc2cc(-c3c(C)nc4c(OCc5ccc(-c6ccc(F)cc6)cc5)cccn34)ccc2c1=O.Cl
InChIKey: QGCABTQVZZRWAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.61, ALogP 7.09, HBA 6, HBD 0, PSA 48.53, QED 0.24
Compound (SMILES): COc1cc(C2=NOCC3C(Oc4ccc(Cl)cc4C(F)(F)F)CCCN23)ccc1-n1cnc(C)c1
InChIKey: BXSXNNVIRFGAGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.94, ALogP 5.47, HBA 7, HBD 0, PSA 61.11, QED 0.45
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(C)cc4)cccn23)cn1.Cl
InChIKey: CUXBJUWIQYSNEW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.48, ALogP 4.34, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)o1
InChIKey: KOWXCXGYVJQWGF-TXWAPCLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.5, ALogP 4.03, HBA 8, HBD 1, PSA 84.9, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(-c2cnc3c(OCc4ccccc4)cccn23)cn1
InChIKey: GEOKYVZOAMJLIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 3.73, HBA 5, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5F)cc4)cccn23)cn1.Cl
InChIKey: RDEVKUSEAMHGFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.54, ALogP 5.84, HBA 5, HBD 1, PSA 68.52, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(C2CCCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cnnc(Cl)c4)C5)nc32)c1
InChIKey: PLPZMVARYYWCLF-GPPXOJMUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.99, ALogP 5.38, HBA 7, HBD 1, PSA 71.76, QED 0.5
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4cccc(C(=O)N(C)C)c4)cccn23)cn1.Cl
InChIKey: YGBXTRJHKVGXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.74, HBA 6, HBD 1, PSA 88.83, QED 0.46
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1C(F)(F)F
InChIKey: SCNMJGFMXAIFOK-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 593.7, ALogP 6.58, HBA 8, HBD 2, PSA 100.36, QED 0.22
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CNCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: BULBBWSMORELAY-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 522.68, ALogP 4.56, HBA 8, HBD 3, PSA 112.39, QED 0.35
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-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/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 4 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4/beta1/beta2 expressed in CHO cells with -120 mV holding potential by whole cell manual patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: A2APX8
Assay: Inhibition of mouse Nav1.1/beta1/beta2 expressed in HEK293A cells with -120 mV holding potential by whole cell manual patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9JJV9
Assay: Inhibition of mouse Nav1.5/beta1/beta2 expressed in HEK293A cells with -140 mV holding potential by whole cell manual patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/beta2 expressed in HEK293A cells with -120 mV holding potential by whole cell manual patch clamp method
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): CCn1sc2cc(-c3c(C)nc4c(OCc5ccc(-c6ccc(F)cc6)cc5)cccn34)ccc2c1=O.Cl
InChIKey: QGCABTQVZZRWAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.61, ALogP 7.09, HBA 6, HBD 0, PSA 48.53, QED 0.24
Compound (SMILES): COc1cc(C2=NOCC3C(Oc4ccc(Cl)cc4C(F)(F)F)CCCN23)ccc1-n1cnc(C)c1
InChIKey: BXSXNNVIRFGAGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.94, ALogP 5.47, HBA 7, HBD 0, PSA 61.11, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(C)cc4)cccn23)cn1.Cl
InChIKey: CUXBJUWIQYSNEW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.48, ALogP 4.34, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)o1
InChIKey: KOWXCXGYVJQWGF-TXWAPCLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.5, ALogP 4.03, HBA 8, HBD 1, PSA 84.9, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(-c2cnc3c(OCc4ccccc4)cccn23)cn1
InChIKey: GEOKYVZOAMJLIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 3.73, HBA 5, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5F)cc4)cccn23)cn1.Cl
InChIKey: RDEVKUSEAMHGFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.54, ALogP 5.84, HBA 5, HBD 1, PSA 68.52, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(C2CCCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cnnc(Cl)c4)C5)nc32)c1
InChIKey: PLPZMVARYYWCLF-GPPXOJMUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.99, ALogP 5.38, HBA 7, HBD 1, PSA 71.76, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4cccc(C(=O)N(C)C)c4)cccn23)cn1.Cl
InChIKey: YGBXTRJHKVGXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.74, HBA 6, HBD 1, PSA 88.83, QED 0.46
Compound (SMILES): CCn1sc2cc(-c3c(C)nc4c(OCc5ccc(-c6ccc(F)cc6)cc5)cccn34)ccc2c1=O.Cl
InChIKey: QGCABTQVZZRWAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.61, ALogP 7.09, HBA 6, HBD 0, PSA 48.53, QED 0.24
Compound (SMILES): COc1cc(C2=NOCC3C(Oc4ccc(Cl)cc4C(F)(F)F)CCCN23)ccc1-n1cnc(C)c1
InChIKey: BXSXNNVIRFGAGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.94, ALogP 5.47, HBA 7, HBD 0, PSA 61.11, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(C)cc4)cccn23)cn1.Cl
InChIKey: CUXBJUWIQYSNEW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.48, ALogP 4.34, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)o1
InChIKey: KOWXCXGYVJQWGF-TXWAPCLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.5, ALogP 4.03, HBA 8, HBD 1, PSA 84.9, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(-c2cnc3c(OCc4ccccc4)cccn23)cn1
InChIKey: GEOKYVZOAMJLIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 3.73, HBA 5, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5F)cc4)cccn23)cn1.Cl
InChIKey: RDEVKUSEAMHGFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.54, ALogP 5.84, HBA 5, HBD 1, PSA 68.52, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(C2CCCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cnnc(Cl)c4)C5)nc32)c1
InChIKey: PLPZMVARYYWCLF-GPPXOJMUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.99, ALogP 5.38, HBA 7, HBD 1, PSA 71.76, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4cccc(C(=O)N(C)C)c4)cccn23)cn1.Cl
InChIKey: YGBXTRJHKVGXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.74, HBA 6, HBD 1, PSA 88.83, QED 0.46