lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(N(C)c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: VCNGZWRNSHKXCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): COC(=O)C1CCN(C(=O)c2sc(-c3cc(F)c(F)c(O)c3F)nc2C)CC1
InChIKey: KZFLZMQGKXAHNC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 260.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.41, ALogP 3.27, HBA 6, HBD 1, PSA 79.73, QED 0.62
Compound (SMILES): CNC(=O)c1cc(N2CC(c3nc4ccccn4c3C(=O)NCC(F)F)C2)nc2ccccc12
InChIKey: XAGOSKCWCICOEJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 464.48, ALogP 2.84, HBA 6, HBD 2, PSA 91.63, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCCC23CC4CC(CCCNC(=O)CCC(=O)NCCCC[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC5=O)(C2)CC(CCCNC(=O)CCC(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)(C4)C3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: NUQVFRXRTLHHDX-SOJKAKPTSA-N
Target: Tumor necrosis factor receptor superfamily member 10B (SINGLE PROTEIN), Homo sapiens
UniProt: O14763
Assay: Binding affinity to human recombinant DR5 assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 6512.79
Compound (SMILES): C[C@H](Nc1nc(Nc2cnn(CC(F)(F)F)c2)nc2[nH]ccc12)C1CC1
InChIKey: SWCSKMXOAOVQNC-VIFPVBQESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.36, ALogP 3.67, HBA 6, HBD 3, PSA 83.45, QED 0.62
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)C3CC3)CC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: YJVDTWVTQYJMOU-HHHXNRCGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 611.67, ALogP 3.5, HBA 6, HBD 2, PSA 122.89, QED 0.42
Compound (SMILES): Cc1ccnc(OC2CCOC3(CCN(C(=O)C4(c5ccccc5)CCCC4)CC3)C2)c1
InChIKey: HQYPCDOSIJMQPW-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.58, ALogP 4.82, HBA 4, HBD 0, PSA 51.66, QED 0.69
Compound (SMILES): CCc1c(N2CCN(CCO)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: VGOMVLXILDYRKX-CDSRAENBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 635.19, ALogP 1.2, HBA 9, HBD 3, PSA 168.41, QED 0.21
Compound (SMILES): CC1=CC(=O)N(Nc2ncc(C(F)(F)F)c(Cl)n2)C1=O
InChIKey: ULLOBBUZMBTVRO-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 306.63, ALogP 1.79, HBA 5, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(C(F)(F)F)cc1
InChIKey: MYFNKAZXVPDRRQ-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.32, ALogP 1.74, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(Nc1ccc(C(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: JAJGARUPEQAQOJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 330.36, ALogP 5, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4cccc(C(F)(F)F)c4)CCCC3)CC2)C1
InChIKey: UKWVGQYZSIVUKA-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 531.64, ALogP 3.7, HBA 4, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: RJDISOJEPQPFQQ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 382.79, ALogP 5.73, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2sc(-c3cc(F)c(F)c(O)c3F)nc2C)c1
InChIKey: OYTRPRMGALBVAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 106.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 378.38, ALogP 4.8, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Nc1nn2c(-c3cccs3)cc(-c3ccc(F)cc3)nc2c1/N=N/c1ccc(O)cc1
InChIKey: JKKMWUUSYXGEQH-CYYJNZCTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 254.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 430.47, ALogP 5.97, HBA 8, HBD 2, PSA 101.16, QED 0.34
Compound (SMILES): CCN(C)S(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: RYZRBUKLAOABCE-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.67, ALogP 3.07, HBA 4, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc(C5(Cc6nncn6C)CC(F)(F)C5)c4)c(=O)c3[nH]2)C1
InChIKey: ZWZSHZWGJOCONF-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 574.6, ALogP 5.61, HBA 6, HBD 1, PSA 71.74, QED 0.3
Compound (SMILES): COc1cccc(Cc2cc3n(n2)CCCN(Cc2ccc(C(F)(F)F)cc2)C3=O)c1
InChIKey: QKSDIQUNDFWDPC-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.44, ALogP 4.55, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)N/C(=N\c2nc(C)nc3cc(OC)c(OC)cc23)NC1c1ccc(OC)cc1
InChIKey: MQHPHRNTGOIEJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 2.156 nM (pChEMBL 8.670000076293945)
Descriptors: MW 491.55, ALogP 3.72, HBA 8, HBD 2, PSA 116.19, QED 0.48
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: FFZGDQYGESBDKM-WGHVJBFBSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 664.78, ALogP 2.64, HBA 7, HBD 4, PSA 154.63, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCC(=O)NCCCC23CC4CC(CCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N5)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)(C2)CC(CCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)(C4)C3)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: DXKSZHKHKJPISG-VNCSTAEXSA-N
Target: Tumor necrosis factor receptor superfamily member 10B (SINGLE PROTEIN), Homo sapiens
UniProt: O14763
Assay: Binding affinity to human recombinant DR5 assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 6596.83
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)Cn1cc(-c2ccccc2)nn1
InChIKey: UWKQNWVEIGHHGD-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of His6-tagged recombinant DPP4 (unknown origin) extracted from baculovirus infected high five cells using Ala-Pro-AMC as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.33, ALogP 2.93, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): COc1cc(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3)c2C)cc(OC)c1CNCCO
InChIKey: LUBVLNYBDKFROK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.7, ALogP 4.18, HBA 8, HBD 3, PSA 92.65, QED 0.24
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(Cl)c2)c1O
InChIKey: LOVDNZHUGQDRJX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 530.78, ALogP 4.42, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): COc1ccc(OC)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: CNKDNAPGAQSYAI-BMESLHHISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.52, ALogP 5.71, HBA 4, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(NNC(=O)c2cccs2)nc1C
InChIKey: ZPYPOCBVRQFJRE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.39, ALogP 2.45, HBA 7, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): CC(C)(O)Cn1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: BEYMPUMSXZDYRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 501.59, ALogP 4.64, HBA 9, HBD 3, PSA 122.39, QED 0.33
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CC(=O)NC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIKey: JTDGPJIIMDHUSL-WTNAPCKOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 744.67, ALogP 3.63, HBA 8, HBD 5, PSA 175.92, QED 0.07
Compound (SMILES): Cc1cncc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c1
InChIKey: FWAXBANHGSZNMC-NSHDSACASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 308.39, ALogP 3.62, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccccc1
InChIKey: ZSTNPSFKCXNSSX-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 0.72, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccccc1)C(C)C
InChIKey: AGRNXDATIDGSHV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 420.46, ALogP 5.29, HBA 4, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2CC[C@H](Cn2cccn2)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: GRBZNUWVHOBBTP-HSZRJFAPSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 515.49, ALogP 5.08, HBA 5, HBD 0, PSA 55.95, QED 0.34
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc(C5(Cc6nncn6C)COC5)c4)c(=O)c3[nH]2)C1
InChIKey: XRDGOUKXPKDFPM-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.59, ALogP 4.21, HBA 7, HBD 1, PSA 80.97, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCCC(=O)Nc3ccc(F)cc3)nc2=O)cc1Cl
InChIKey: MBVHVXFESITIKC-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.96, ALogP 3.82, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(Br)cc2)c1O
InChIKey: HESHUQVYDWOPDV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 540.79, ALogP 3.87, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RYHUJMGLDAHTRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 855.92, ALogP 6.71, HBA 12, HBD 3, PSA 198.88, QED 0.06
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccncc6)n5)c4)ccc23)cn1
InChIKey: TWBZVGYVJVCUCH-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 555.64, ALogP 6.8, HBA 8, HBD 2, PSA 106.85, QED 0.21
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)cc2OCC2CCCC2)ccn1
InChIKey: RGQIXXGEFZSSRV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 59.12 nM (pChEMBL 7.230000019073486)
Descriptors: MW 518.59, ALogP 5.57, HBA 5, HBD 2, PSA 92.79, QED 0.43
Compound (SMILES): CC(C)c1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: KGRLIBJEQRFRMK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 276.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 391.32, ALogP 6.49, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)NS(C)(=O)=O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: WHISIOQLRQEZQP-LOASEHIUSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 744.7, ALogP 5.81, HBA 8, HBD 3, PSA 156.7, QED 0.18
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC[C@@H](F)C5)[nH]c4c3=O)c2)CCC1
InChIKey: OCDDKWMFNOYZFX-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 514.53, ALogP 4.48, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): O=C(O)c1cc(C#Cc2ccc(Cl)c(Cl)c2)ccc1O
InChIKey: UGNKISMURFKFMV-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.13, ALogP 3.8, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccc3cc[nH]c3c2)CCc2ccccc21
InChIKey: ZOWCJWIPEDLSLS-LFIBNONCSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 273.33, ALogP 4.38, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): N#Cc1sc(Nc2ccccc2)nc1Nc1cnc(N)s1
InChIKey: JHOYGBHBUNDLQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 using poly-GluTyr (4:1) as substrate measured for 45 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 314.4, ALogP 3.54, HBA 8, HBD 3, PSA 99.65, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccc(OCCCCBr)cc1
InChIKey: GYLCFYGVBPKYEV-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 365.29, ALogP 5.2, HBA 3, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)O)CCC3)n1
InChIKey: AJIXCCAXQSYHEJ-CSKARUKUSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.42, ALogP 3.01, HBA 7, HBD 1, PSA 98.2, QED 0.54
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccc(OCCCN2CCC(O)C2)cc1
InChIKey: PAERCYAVQPVJKQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 656.22, ALogP 6.26, HBA 8, HBD 3, PSA 107.21, QED 0.12
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CSc2cccc3cccnc23)cc1)c1ccc(F)nc1
InChIKey: NOIZFSKSNOEDKL-LQKURTRISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 5.22, HBA 5, HBD 1, PSA 67.24, QED 0.2
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1Br)OCc1ccncc1
InChIKey: LWDSOMFINAHKBT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.39, ALogP 5.26, HBA 5, HBD 2, PSA 83.56, QED 0.44
Compound (SMILES): O=C(NNc1ncc(-c2ccc(Cl)cc2)s1)c1ccc2ccccc2c1
InChIKey: WUJKPSUKFUAWGK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.87, ALogP 5.37, HBA 4, HBD 2, PSA 54.02, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3ccc(OCCF)cc3)ncc2Br)c(NC(C)=O)c1
InChIKey: ZKZSNKPJSMLOFX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 517.36, ALogP 4.99, HBA 7, HBD 4, PSA 117.27, QED 0.32
Compound (SMILES): CSCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: WWKVOHPIKCDHLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 291.42, ALogP 1.25, HBA 4, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCC2)c1cnc(Cl)c(Cl)c1
InChIKey: LMBRPCNFMSKSPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 415.32, ALogP 4.66, HBA 4, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1
InChIKey: AGNKJVPNLSZRIV-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.33, ALogP 0.63, HBA 5, HBD 2, PSA 101.34, QED 0.61
Compound (SMILES): COc1ccc(-c2ccnc(NC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)c2)cc1
InChIKey: VWWMWXNYXHQDGD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.48, ALogP 3.87, HBA 5, HBD 2, PSA 92.79, QED 0.64
Compound (SMILES): COc1ccc(F)c(CCCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: GGXQIJRNOQHCSJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 5.2, HBA 3, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CC(C)=CCN1CC[Si]2(CCCc3ccccc32)CC1.Cl
InChIKey: IMFZXKPWWCLOSA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to guinea pig sigma 1 receptor assessed as inhibition constant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 285.51
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: IOMINOJOMNYVAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 374.45, ALogP 2.34, HBA 8, HBD 1, PSA 85.9, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ncc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cn4)ccc3o2)cc1Cl
InChIKey: ROJLUVUYXYEFGJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 779.28, ALogP 7.14, HBA 9, HBD 4, PSA 197.82, QED 0.09
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2cccc(C(F)(F)F)c2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: IVEFMOUMLUIEQL-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.46, ALogP 4.37, HBA 6, HBD 2, PSA 108.99, QED 0.27
Compound (SMILES): CCC(CNC(=O)c1sc2cc(OC)c(OC(F)F)cc2c1F)C(=O)O
InChIKey: FRBAEDSNTXDBQT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.37, ALogP 3.49, HBA 5, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2NCC2CC2)c1O
InChIKey: YBOZISLAXBQBTI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 439.89, ALogP 2.19, HBA 10, HBD 3, PSA 146.37, QED 0.47
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc(=O)c(S(=O)(=O)c3ccc(C)c(Cl)c3)c[nH]2)c1
InChIKey: PWCZLOJCJPBDOM-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.99, ALogP 3.31, HBA 8, HBD 2, PSA 127.45, QED 0.35
Compound (SMILES): O=C([C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O)N1CCOCC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZAXMOFZZUQDGFJ-MJHBNLPCSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 93880 nM (pChEMBL 4.03000020980835)
Descriptors: MW 950.93, ALogP -9.26, HBA 20, HBD 14, PSA 479.38, QED 0.06
Compound (SMILES): c1ccc2c(c1)CCC2Nc1ncnc2[nH]ccc12
InChIKey: UVNSDOGOYDQGLY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 < 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 250.31, ALogP 3.06, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)nc2)CC1
InChIKey: LVWWDTGLKDJRLO-SYLAHVNLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 657.82, ALogP 4.43, HBA 10, HBD 4, PSA 131.43, QED 0.19
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)c2)C1=O
InChIKey: KIZMICUCLSPESK-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 304.65, ALogP 3, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2CN2CC(O)C2)CCC3)n1
InChIKey: BTMCDIFXSLSFIH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.47, ALogP 2.09, HBA 8, HBD 1, PSA 84.37, QED 0.56
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1
InChIKey: DGVCCTJURVYOEM-QHHAFSJGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 429.5, ALogP 4.35, HBA 5, HBD 2, PSA 80.06, QED 0.49
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3cc4ccc(F)cc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: XSTWQXYMNUBGQD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 488.52, ALogP 6.06, HBA 6, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): Nc1cc(-c2ccc3c(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: JUZMNLVBPHKGCO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 435.51, ALogP 2.9, HBA 6, HBD 2, PSA 114.2, QED 0.51
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N2CCN(CC3CCN(Cc4cccc(Nc5ncc6ccn(CCCNC(=O)C7CCC7)c6n5)c4)CC3)CC2)cc1
InChIKey: UJEFTVSOLKTKFW-BUHFOSPRSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1-dependent SEAP reporter gene expression in LPS-stimulated human THP1-Blue ISG cells incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 732.93, ALogP 5.29, HBA 10, HBD 2, PSA 124.93, QED 0.1
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: ZUJAIHLZMKLQOC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.47, ALogP 3.98, HBA 4, HBD 2, PSA 86.9, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)cc2F)ccn1
InChIKey: WSZAZPIRMPALBP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 438.43, ALogP 4.14, HBA 4, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): N[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1)c1c[nH]cn1
InChIKey: CAHUDGVGUAJGGS-CQSZACIVSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to Metallo-beta-lactamase NDM-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.17
Compound (SMILES): CC(C)Oc1ncc(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3)n2)cc1F
InChIKey: VONVKYMLRXAETP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 409.49, ALogP 2.3, HBA 7, HBD 1, PSA 97.31, QED 0.78
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: HFDHWCXHVKMRKM-MDZDMXLPSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 399.46, ALogP 2.66, HBA 7, HBD 1, PSA 103.99, QED 0.52
Compound (SMILES): CCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3ccc(=O)n(C(C)C)c3)n2)CC1
InChIKey: OYNIWHMKJDVPAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.54, ALogP 2.64, HBA 7, HBD 1, PSA 97.19, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: ROVJOANYXCUXRN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.35, ALogP 3.66, HBA 4, HBD 3, PSA 96.11, QED 0.6
Compound (SMILES): COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C
InChIKey: JLNIRPLGKIIBBC-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500, ALogP 2.09, HBA 7, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): Cn1ccc(-c2ccc(NC(=O)[C@]34CCC(C)(C)C[C@H]3[C@H]3C(=O)C=C5[C@@]6(C)C=C(C#N)C(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)cc2)n1
InChIKey: MQQZSNADDPDSIS-LERMXRSESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His/SUMO-tagged recombinant human HS90AA1 assessed as dissociation constant incubated for 30 mins by MST analysis
Measurement: Kd = 185.05 nM (pChEMBL 6.730000019073486)
Descriptors: MW 646.88, ALogP 8.25, HBA 6, HBD 1, PSA 104.85, QED 0.36
Compound (SMILES): CCC[Si]1(c2ccc(OC)cc2)CCc2nc(NC(=O)NC(=O)c3cc(-n4cccn4)c(OCC)cc3Cl)sc2C1
InChIKey: FFDJSOSVEMKTQT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A transfected in T-REX-CHO cells by cAMP assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 610.21
Compound (SMILES): O=S(=O)(Cc1ccc(-c2cncnc2)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: IHOYRIWMZOTKTF-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 306.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.46, ALogP 3.35, HBA 5, HBD 0, PSA 72.39, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cn1)c1c[nH]c2ncccc12
InChIKey: JYBJFHWIYYSXFP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 308.75, ALogP 2.41, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cn1
InChIKey: ZATSIPDQQRIRIA-WYMPLXKRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 26760 nM (pChEMBL 4.570000171661377)
Descriptors: MW 401.5, ALogP 4.02, HBA 6, HBD 1, PSA 72.17, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)N1OCC[C@H]1c1ccccc1
InChIKey: RPTMPEWHIHPUQM-LBPRGKRZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 136.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 255.34, ALogP 2.1, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): CCc1ccc(-c2csc(NCCCOC)n2)cc1
InChIKey: WYKKHJVTYOKDGT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293T cells by whole cell patch clamp recordings
Measurement: EC50 = 25470 nM (pChEMBL 4.590000152587891)
Descriptors: MW 276.41, ALogP 3.82, HBA 4, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2OC)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: INJQDNKFHWDZLC-BOOGVAPPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 640.63, ALogP 6.96, HBA 5, HBD 3, PSA 113.96, QED 0.18
Compound (SMILES): FC(F)(F)c1cccc(-c2cc(-c3cccs3)n(-c3ccc(Br)cc3)n2)c1
InChIKey: NZOVMVHEEINJKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's spectrophotometric analysis
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 449.3, ALogP 7.05, HBA 3, HBD 0, PSA 17.82, QED 0.33
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCc4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: ZZBCOZDTWJEYFJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 503.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 614.11, ALogP 4.59, HBA 8, HBD 4, PSA 163.92, QED 0.19
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2cccc(Cl)c2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: KDPIJGBQPBBSQH-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 503.91, ALogP 4.01, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): Cc1ccc(-c2csc(NNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: HRXMNBBYHIPYKI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.39, ALogP 3.78, HBA 6, HBD 2, PSA 97.16, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YNXICQQMHMEJPT-LEAZDLGRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated with compound for 5 mins and measured after 60 mins
Measurement: IC50 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.62, ALogP -0.63, HBA 7, HBD 7, PSA 202.66, QED 0.14
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)C1Cc2ccccc2OC1=O
InChIKey: ZTWCMTACPGKEPY-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF incubated for 30 mins by microplate reader assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 461.9, ALogP 3.81, HBA 5, HBD 1, PSA 83.91, QED 0.35