lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(N)=O)ncc4F)cc3n2)CC1
InChIKey: DDPAPPCCQQJSAP-JOCHJYFZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 424.48, ALogP 2.56, HBA 7, HBD 3, PSA 117.26, QED 0.58
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Antagonist activity at rat alpha2beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1352.53
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3/cyclin E (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Agonist activity at rat GluN1/GluN2B NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1352.53
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1352.53
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin)
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1352.53
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1352.53
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin-K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/cyclin-K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin)
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): CC(C)c1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(F)cc4)c3N2)cc1
InChIKey: VNCGEODESYNCIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Tyrosine 4 peptide and ATP as substrate incubated for 1 hr by Z'-lyte kinase assay based UV-VIS spectrophotometric method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.42, ALogP 3.53, HBA 5, HBD 2, PSA 85.3, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: AHULTIYRDXIPLD-RFVHGSKJSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 483.35, ALogP 3.22, HBA 5, HBD 5, PSA 132.55, QED 0.41
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc23)c1
InChIKey: CQUNKYDAGIBEQS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 550.47, ALogP 4.85, HBA 8, HBD 3, PSA 152.66, QED 0.21
Compound (SMILES): CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: XAWMNFFOVCNWGF-QREQTRJTSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) by TR-FRET based binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.51, ALogP 4.33, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)N12
InChIKey: FNPRXDCLBRRCIK-LHHUKBANSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 736.63, ALogP 10.4, HBA 3, HBD 1, PSA 70.08, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n[nH]1
InChIKey: SIKSLMHBJBRHAP-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 442.45, ALogP 3.9, HBA 6, HBD 4, PSA 107.2, QED 0.38
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1cccc(OC)c1
InChIKey: BDXSVTYBEFKROT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.53, ALogP 3.54, HBA 5, HBD 3, PSA 82.28, QED 0.57
Compound (SMILES): C=CC(=O)NCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: XZMJFFXIIPTPFU-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 610.7, ALogP 4.09, HBA 8, HBD 2, PSA 140.7, QED 0.23
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2(Cc3ccccc3)CCCN2)cc1F
InChIKey: GVGBKXMUVOMTDB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.02, ALogP 4.51, HBA 6, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): COc1ccc(C2c3c(C(C)(C)C)n[nH]c3C(=O)N2c2ccc(-c3ccon3)cc2)cc1
InChIKey: DFXTXFGRWDYYDV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccncc4)cc23)c1F
InChIKey: WBNMARNYIFMNEP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 457.46, ALogP 3.68, HBA 6, HBD 2, PSA 117.7, QED 0.41
Compound (SMILES): CC1(C)COCCN1c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: AMRJJKLWTBKXQG-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.86, ALogP 4.06, HBA 7, HBD 2, PSA 96.68, QED 0.6
Compound (SMILES): N#C[C@]1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: PHJKFZHPVVVLIY-QGZVFWFLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 265.31, ALogP 3.05, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): CN1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIKey: PSNIHNZQNCVGJS-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.56, ALogP 2.67, HBA 4, HBD 3, PSA 113.67, QED 0.52
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: RXKLGDJTWHDLHC-RQVXVNOZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I][3-iodo Tyr12,Leu15]gastrin-I from human CCK2R expressed in human A431 cells measured after 1 hr by gamma counter analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1475.62
Compound (SMILES): COc1cncc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)c1
InChIKey: YSCYSYZEYWGLFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.29, ALogP 3.22, HBA 6, HBD 2, PSA 71.96, QED 0.88
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
InChIKey: OWPVQRHXNGZRDY-RSAXXLAASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.48, ALogP 3.2, HBA 5, HBD 3, PSA 99.93, QED 0.47
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C(C)C
InChIKey: SCHUAFXYQBZAID-SARDKLJWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1224.48
Compound (SMILES): NCC[C@H]1CCC[C@H](c2ccccc2)C1
InChIKey: VOCNKBDRLMNOEE-OCCSQVGLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 203.33, ALogP 3.31, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NCCOCCOCCNc3ncnc4cc(OC)c(NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc34)ncnc2cc1OC)C(C)(C)C
InChIKey: XWUPVZHCBBTQOF-GTAQQLQFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 1085.32
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1ccc(Cl)c(F)c1
InChIKey: GKQVUHWNAZINOK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.83, ALogP 4.68, HBA 4, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@]2(O)c1ccc(F)cc1
InChIKey: LVIYTYFLGUOQFD-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.5, ALogP 3.48, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): C#Cc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
InChIKey: NBXYDFSDODZNTA-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 309.35, ALogP -0.86, HBA 5, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)(C)C)c2=O)nc1
InChIKey: XCSNEFALAWPWET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 550.65, ALogP 3.09, HBA 12, HBD 1, PSA 154.74, QED 0.34
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(N3CCOCC3)cc12
InChIKey: XSFFEAHSQLSUPI-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.93, ALogP 3.28, HBA 6, HBD 3, PSA 78.1, QED 0.61
Compound (SMILES): COC(=O)Cn1cnc2cc(C(=O)NCCOCc3ccc(C(F)(F)F)cc3)c(-c3cccc(F)c3)cc2c1=O
InChIKey: NURVQHWNVCJQMZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 557.5, ALogP 4.34, HBA 7, HBD 1, PSA 99.52, QED 0.19
Compound (SMILES): CCC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)NC(C)C)CC3)nc12
InChIKey: NQDTXBRXKOWXML-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 442.51, ALogP 3.55, HBA 6, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): CSc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: CMIQVSDCEJLDOR-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 424.52, ALogP 1.02, HBA 8, HBD 5, PSA 128.06, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(c2)sc2nc(-c4ccc(OCCN5CCOCC5)cc4)cn23)on1
InChIKey: BFPNFCSDRCVMSY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 109.21 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.6, ALogP 4.87, HBA 9, HBD 2, PSA 106.16, QED 0.32
Compound (SMILES): CCCc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIKey: QKZFAPRZDGEOJC-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.28, ALogP 2.72, HBA 6, HBD 4, PSA 111.13, QED 0.43
Compound (SMILES): CC1COCc2sc(NC(=S)Nc3ccccc3)c(C(=O)OC(C)(C)C)c21
InChIKey: CRHRLCOJLBNAFG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.56, ALogP 5.15, HBA 5, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): Cn1c(=O)c(OCc2ccc(C(=O)NO)cc2)c(-c2ccccc2)c2ccccc21
InChIKey: DBNBKHKJGIRTDK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 518.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.43, ALogP 3.9, HBA 5, HBD 2, PSA 80.56, QED 0.39
Compound (SMILES): COC(CNCCc1ccncc1)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: PTRMTEGHKFKGNL-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.56, ALogP 4.31, HBA 6, HBD 1, PSA 73.59, QED 0.27
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3n2)c1
InChIKey: BWKCIBDLKBFELS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.66, ALogP 4.88, HBA 7, HBD 4, PSA 127.51, QED 0.24
Compound (SMILES): CC(C)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)cn2)CC1
InChIKey: JEOKPZVQCMTZBS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.54, ALogP 3.52, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1)C(=O)OC
InChIKey: VYMSPARZJINZTP-PEBXRYMYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.36, ALogP 4.45, HBA 6, HBD 1, PSA 94.84, QED 0.46
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
InChIKey: UHLBUMVBMHGEEJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.43, ALogP 4.35, HBA 6, HBD 3, PSA 122.05, QED 0.39
Compound (SMILES): COc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n2c1
InChIKey: IJPVIPKVRJZXDK-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 410.35, ALogP 2.28, HBA 7, HBD 1, PSA 86.86, QED 0.67
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: OPBCSQTYQHKIFO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.6, ALogP 5.25, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccc3ccccc3n2)n1
InChIKey: LPOKUOXGOODHMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 2, PSA 97.62, QED 0.56
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2O)cs1)c1ccccc1
InChIKey: PAXOEHHSHZYPGE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.35, ALogP 3.47, HBA 5, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XUQMYSDQQXQODI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.5, ALogP 5.33, HBA 6, HBD 2, PSA 105.62, QED 0.44
Compound (SMILES): CC(C)c1cc(C#N)cc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)c1
InChIKey: MERHBJSUPAQXHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 440.33, ALogP 6.36, HBA 4, HBD 1, PSA 75.01, QED 0.48
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(O[C@H]5CNC[C@H]5F)c(C)n4)n3)cc12
InChIKey: YRNRQEQESTVETJ-WBVHZDCISA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.49, ALogP 1.65, HBA 10, HBD 3, PSA 123.81, QED 0.39
Compound (SMILES): CCOc1cc(NS(=O)(=O)C(C)C)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: GTJCBPZCSZZPQO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.65, ALogP 3.96, HBA 7, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GJUXOVFMOHVUJB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 469.48, ALogP 4.63, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2nc(N)ns2)nc2c1C[C@@H]1COCCN21
InChIKey: IEQDPVIZBYEBGM-NXEZZACHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.46, ALogP 0.56, HBA 10, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): O=C(c1ccccc1F)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HHFIJFGCWSLCTP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.59, ALogP 5.82, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-FRUVMYAQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1533.83
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(-c4ccccc4)cc3)cccc21
InChIKey: FHPHQPOGQLRBIF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 345.35, ALogP 4.01, HBA 4, HBD 1, PSA 72.44, QED 0.61
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(CN3CCC(C(N)=O)CC3)Oc3ccc(F)cc3)ccc12
InChIKey: PNHRAEHRPGBEKK-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 544.62, ALogP 4.86, HBA 6, HBD 1, PSA 95, QED 0.29
Compound (SMILES): CCCC[C@H]1C(O)N(C)CC(O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2CCCCC2)C(O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(O)NCC(N)=O)CSCC(O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC2CCCCC2)C(O)N1C
InChIKey: LYKVUGOPJGAUQW-NRBQWBPTSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1822.34
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCN4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: YXAZQEGXMJBSNC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 653.73, ALogP 3.85, HBA 9, HBD 2, PSA 140.64, QED 0.26
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3n2)c1
InChIKey: IRPHHQGFJBQZAP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.48, ALogP 5.04, HBA 7, HBD 3, PSA 121.2, QED 0.35
Compound (SMILES): Cc1nc(NC(=O)NCCc2cn(CC(F)F)cn2)sc1C#Cc1cccnc1
InChIKey: FUKVQYDAJUEJHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.46, ALogP 3.07, HBA 6, HBD 2, PSA 84.73, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccccc4Cl)C(C)(C)C)cc3F)c2cc1OC
InChIKey: OPWMKDUKOWNBJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 567.01, ALogP 7.05, HBA 7, HBD 1, PSA 95.98, QED 0.23
Compound (SMILES): Cn1c(=O)sc2cc(C(=O)CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: JNFAYJGOKLFDOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.53, ALogP 2.99, HBA 6, HBD 0, PSA 45.55, QED 0.6
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1F
InChIKey: NMGPJZFKRNRWDG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 319.34, ALogP 3.58, HBA 3, HBD 1, PSA 50.68, QED 0.63
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2s1
InChIKey: HEEFMGUIOXQXAL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 441.58, ALogP 4.03, HBA 6, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4ccc(OC(F)(F)F)cc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: HVMVWKLEQGJGAP-ODQYVTNBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 487.48, ALogP 3.34, HBA 7, HBD 2, PSA 78.43, QED 0.38
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2CCO
InChIKey: RTBPFIAIWJLJBW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 600.11, ALogP 4.25, HBA 5, HBD 2, PSA 107.02, QED 0.42
Compound (SMILES): O=C(CN1CCOCC1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: KOMUBOJHKISIJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 420.47, ALogP 0.68, HBA 8, HBD 2, PSA 96.66, QED 0.45
Compound (SMILES): CC[C@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: VYQTWOHAGUWLGB-FYSMJZIKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.54, ALogP 3.79, HBA 6, HBD 4, PSA 106.17, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: MOVMDUIFYWEUKY-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1209.47
Compound (SMILES): COc1ccccc1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: RHDQEIKBUOYTCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 372.42, ALogP 5.25, HBA 3, HBD 1, PSA 68.16, QED 0.37
Compound (SMILES): CCc1ccccc1NC(=O)NCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: RNBCGDGLONSUIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 574.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.52, ALogP 1.46, HBA 5, HBD 4, PSA 147.46, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(N(S(=O)(=O)c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3[N+](=O)[O-])cc21
InChIKey: BTFLZBZTFSRPPY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-stimulated human THP-1 cells assessed as reduction in IL-1beta release pre-treated for 24 hrs followed by stimulation with LPS for 3 hrs and ATP for 1 hr by ELISA analysis
Measurement: IC50 = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 596.62, ALogP 2.8, HBA 10, HBD 0, PSA 195.18, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1[S+]([O-])CCN(C)C
InChIKey: MMDVQPKVFJGOII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus expression system using Tyr 4 as substrate incubated for 60 mins by Z'-Lyte assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 544.68, ALogP 4.98, HBA 8, HBD 2, PSA 107.37, QED 0.2
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(CCn3cc(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: DCCPBTNNUJXTLA-TWELLFLDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed PBR322 plasmid DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 761.86, ALogP 0.54, HBA 15, HBD 5, PSA 212.58, QED 0.13
Compound (SMILES): CCCCN(c1nc2c(-c3nccn3C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: QIGYMKJLVVJUKJ-HXUWFJFHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.63, ALogP 6.44, HBA 8, HBD 1, PSA 101.55, QED 0.23