lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccccc1C(F)(F)F
InChIKey: JZPTZEZFPGUMBB-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 308.32, ALogP 1.74, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)C1CC1
InChIKey: OOXXJWKZUGMDEF-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 424.59, ALogP 3.81, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4ccccc4C(F)(F)F)cc3)CC2)nn1
InChIKey: LMQMCAQWSOQRPG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 668.72, ALogP 6.14, HBA 7, HBD 2, PSA 112.98, QED 0.14
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(F)c2)C1
InChIKey: FNQCSKXNOOCUON-MRXNPFEDSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.44, ALogP 2.56, HBA 8, HBD 1, PSA 85.9, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)N[C@H]5CC[C@@H](O)CC5)cc4)ccc3o2)cc1Cl
InChIKey: XSCZUSJFYKZSJB-PJIYWAEISA-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 690.24, ALogP 8.05, HBA 5, HBD 3, PSA 125.87, QED 0.17
Compound (SMILES): Fc1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: GQUOGMNPXULCBE-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 375.45, ALogP 4.47, HBA 3, HBD 2, PSA 60.6, QED 0.55
Compound (SMILES): CC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(N3CCCC(F)(F)C3)n2)C1=O
InChIKey: RGWBWLWXDBDFIZ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.34, ALogP 3, HBA 5, HBD 0, PSA 56.75, QED 0.57
Compound (SMILES): COc1cccc(C(C#N)N2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCC4)CC2)c1OC
InChIKey: GFJBPJKRUBBCAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.59, ALogP 3.56, HBA 7, HBD 1, PSA 90.72, QED 0.55
Compound (SMILES): COc1ccc(C(C#N)N2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCC4)CC2)cc1OC
InChIKey: HHCAXJIUQJHWDW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.59, ALogP 3.56, HBA 7, HBD 1, PSA 90.72, QED 0.55
Compound (SMILES): COc1cc2nc(C)nc(NNCC(=O)Nc3ccccc3)c2cc1OC
InChIKey: LVTJJXAFDZFYTI-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 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 367.41, ALogP 2.51, HBA 7, HBD 3, PSA 97.4, QED 0.55
Compound (SMILES): COc1nc(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3)c2C)ccc1CNCCCCO
InChIKey: MFLZJZVKCCJUNJ-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 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 549.71, ALogP 4.34, HBA 8, HBD 3, PSA 96.31, QED 0.23
Compound (SMILES): CCCS(=O)(=O)N1OCC[C@H]1c1ccccc1
InChIKey: AWCZRHNWBVVMGX-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 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 255.34, ALogP 2.1, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCCC3)c2)c1
InChIKey: STGHTQONXDOITD-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 = 35.77 nM (pChEMBL 7.449999809265137)
Descriptors: MW 462.53, ALogP 5.55, HBA 4, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): c1ccc(Oc2cccc(CN3CCC(c4cc(-c5ccnc6[nH]ccc56)[nH]n4)CC3)c2)cc1
InChIKey: DIWVTEYZCSCJRW-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 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 449.56, ALogP 6.12, HBA 4, HBD 2, PSA 69.83, QED 0.33
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cccc([N+](=O)[O-])c2)c1O
InChIKey: GRGUBRXWBYMTCG-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 = 34260 nM (pChEMBL 4.460000038146973)
Descriptors: MW 506.89, ALogP 3.02, HBA 12, HBD 3, PSA 189.51, QED 0.19
Compound (SMILES): Cn1c(=O)cc(OCc2cnnn2C2CC3CC2[N+]3(C)C)c2ccccc21.[I-]
InChIKey: RYEDWMRDWSYUAG-UHFFFAOYSA-M
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis Acetylcholine-binding protein assessed as dissociation constant
Measurement: Kd = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 366.45, ALogP 1.87, HBA 6, HBD 0, PSA 61.94, QED 0.66
Compound (SMILES): COCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIKey: CKHWTQNISLHXRX-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 471.53, ALogP 2.02, HBA 8, HBD 1, PSA 106.42, QED 0.63
Compound (SMILES): COc1cc(CNC(=O)c2cc(F)ccc2N2CCCC2)ccc1NC(=O)OCc1cccnc1
InChIKey: LAZOOURSZJSDGA-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 478.52, ALogP 4.51, HBA 6, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CC(C)(O)c1cc(-c2cccnc2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: NLPKYDAPXRVITQ-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 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 440.5, ALogP 5.07, HBA 7, HBD 2, PSA 97.23, QED 0.43
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(F)cccc4C(F)(F)F)cc3)CC2)nn1
InChIKey: MOQFEQARNIIZCI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 686.71, ALogP 6.28, HBA 7, HBD 2, PSA 112.98, QED 0.13
Compound (SMILES): O=C(N1CCC2(CC1)CC(CNCc1ccccc1)CCO2)C1(c2ccccc2)CCCC1
InChIKey: HRPNWXAUTLIXJS-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 446.64, ALogP 5.08, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CC4CC(C4)C3)n2)C1=O
InChIKey: ZWURIOYQQFJQDW-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 366.34, ALogP 2.59, HBA 5, HBD 1, PSA 65.54, QED 0.83
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nc4cccnc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: DEQWWKUHOJENJB-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 711.1, ALogP 3.8, HBA 11, HBD 2, PSA 155.64, QED 0.26
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5cc(-c6ccncc6)ccn5)c4)ccc23)cn1
InChIKey: LCCUDRFEZHAEAG-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 554.65, ALogP 7.4, HBA 7, HBD 2, PSA 93.96, QED 0.2
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3F)nc2n1C1CCCC1
InChIKey: CAGPCPLGEOVQHT-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 = 894.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 526.58, ALogP 4.77, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)nc3C)c2C2CC2)n[nH]1
InChIKey: PFQIMCDESZPAMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.59, ALogP 4.29, HBA 9, HBD 2, PSA 121.69, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(OC(F)(F)F)cc2)c1O
InChIKey: CJIYTSSQACDDDT-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 = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 545.89, ALogP 4.01, HBA 11, HBD 3, PSA 155.6, QED 0.29
Compound (SMILES): COc1ccc(CN2CC[Si]3(CCCc4ccccc43)CC2)cc1.Cl
InChIKey: LBHDFXZPJKOUDX-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 337.54
Compound (SMILES): CC1=CC(=O)N(Nc2cc(C(F)(F)F)c(C(F)(F)F)cn2)C1=O
InChIKey: TUJLXMUHMZFZHR-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 339.19, ALogP 2.76, HBA 4, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CC(C)n1ccc(Nc2nc(N(C)[C@@H](C)C3CC3)c3cc[nH]c3n2)n1
InChIKey: MCAFQNSNEVUHQX-LBPRGKRZSA-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.45, ALogP 3.71, HBA 6, HBD 2, PSA 74.66, QED 0.72
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5ccccn5)c4)ccc23)cn1
InChIKey: UTVXMRWECYFGQB-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 477.57, ALogP 6.34, HBA 6, HBD 2, PSA 81.07, QED 0.29
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CC(C#N)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: FDNCPKPMLKZRBB-DIAVIDTQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs using more potent isomer by FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.61, ALogP 5.31, HBA 7, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc(Oc3ccc(C(=O)Nc4ccc(CO)c(NS(C)(=O)=O)c4)cc3)cc2)cc1Cl
InChIKey: WLMREBYEUNEECW-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 767.3, ALogP 7.52, HBA 7, HBD 4, PSA 168.13, QED 0.11
Compound (SMILES): COc1cc2sc(C(=O)NC[C@@H](C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-SSDOTTSWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: PLGZOKFFBMUMGW-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 455.64, ALogP 4.38, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1cc2ccccc2o1)C(C)C
InChIKey: AXIMBABGGQWAJV-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 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.48, ALogP 6.04, HBA 5, HBD 1, PSA 66.57, QED 0.37
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1Cc2ccccc2C1
InChIKey: CEHFJZDYFKJMFS-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 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.39, ALogP 4.4, HBA 4, HBD 1, PSA 53.43, QED 0.66
Compound (SMILES): O=C(O)c1ccc(CCc2ccccc2)cc1O
InChIKey: ULKWDFUUMOSJAP-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 242.27, ALogP 2.88, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): Cc1ccc(Cc2cc3n(n2)CCCN(Cc2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIKey: WZPHTIKDTPPCCG-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 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.44, ALogP 4.85, HBA 3, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2NC(=O)CCl)cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OSGJFIJTIMULAG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 696.31, ALogP 5.33, HBA 8, HBD 3, PSA 116, QED 0.17
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(-c3ccncc3)nnc21
InChIKey: SVTHOMNARBWRKF-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 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 467.48, ALogP 4.84, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(OC)c(Nc5nccc(-c6ccc(OC7CC7)cc6)n5)c4)ccc23)cn1
InChIKey: ZLCNAPOVRLBPGS-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 626.72, ALogP 7.64, HBA 9, HBD 2, PSA 112.42, QED 0.15
Compound (SMILES): O=C(CCCCCOc1cc2ncnc(Nc3ccccc3Cl)c2c2c1OCCO2)NO
InChIKey: CWPUAFQLQXQIQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 130.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.9, ALogP 4.24, HBA 8, HBD 3, PSA 114.83, QED 0.25
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6cccnc6)n5)c4)ccc23)cn1
InChIKey: QKUNJZVPNWQOHY-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): CCc1c(N2CCN(C(=O)c3cc4ncccc4n3C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: OOASSRKXKYHQJU-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 724.14, ALogP 4.42, HBA 11, HBD 1, PSA 131.89, QED 0.26
Compound (SMILES): O=C(Cn1c2c(c(=O)n3nc(C4=CCOCC4)nc13)C1(CCN(C(=O)c3ncccc3O)CC1)OCC2)Nc1ccc(C2CC2)cc1Cl
InChIKey: HVROCHBJABSUGV-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN helicase (500 to 942 residues)(unknown origin) using fluor/quencher-labeled forked double-stranded DNA substrate assessed as decrease in helicase unwinding activity preincubated for 1 hr followed by substrate addition measured after 1 hr in presence of ATP by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 672.14, ALogP 3.67, HBA 11, HBD 2, PSA 153.18, QED 0.31
Compound (SMILES): O=S(=O)(C1CC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: JDSCPXQWONITLH-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 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.47, ALogP 2.62, HBA 4, HBD 2, PSA 94.74, QED 0.74
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)oc2cc(N)ccc12
InChIKey: FKXGQJPJQIISHW-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.73, ALogP 4.21, HBA 3, HBD 1, PSA 56.23, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccc(/C=C4\SC(=S)N(CC(=O)O)C4=O)cc3)n2)cc1
InChIKey: WZSXGBITBLHYLL-YQYZPIAVSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 33040 nM (pChEMBL 4.480000019073486)
Descriptors: MW 494.62, ALogP 4.85, HBA 8, HBD 2, PSA 94.89, QED 0.21
Compound (SMILES): O=C(NC1CCCCC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: KSCXYAFILAOMIU-CCURTVBJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 587.73, ALogP 5.85, HBA 8, HBD 4, PSA 124.95, QED 0.2
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)c1
InChIKey: HNOGKQFIYDWLGA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLPro using fluorogenic substrate MCA-AVLQSGFRK (DNP) K
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.44, ALogP 3.99, HBA 6, HBD 1, PSA 69.68, QED 0.57
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCc1cn(C)cn1.Cl
InChIKey: MPVQRFNCXCHNCE-QQTWVUFVSA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 610.11, ALogP 1.62, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCCN(C)CC3)c2)c1
InChIKey: NPWMGTCLBKLYHA-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 505.59, ALogP 5.1, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(=O)c(S(=O)(=O)c3ccc(C)c(Cl)c3)c[nH]2)c1
InChIKey: NVYZZCDMQUDAOO-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.97, ALogP 3.6, HBA 6, HBD 2, PSA 108.99, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(-c3ccc(=O)[nH]n3)cc2)c(C(F)(F)F)c1
InChIKey: PDLTVINICCNQBR-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.38, ALogP 3.79, HBA 4, HBD 3, PSA 96.11, QED 0.59
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1CC2CCC(C1)O2
InChIKey: SZUXAEWRKODHTB-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 = 122.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 384.38, ALogP 3.24, HBA 5, HBD 1, PSA 62.66, QED 0.81
Compound (SMILES): COc1ccc(-c2cncn2C)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: IANMGILZHAEOAS-BKOJROOZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.59, ALogP 5.98, HBA 5, HBD 2, PSA 85.25, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc4oc(C5C(C(N)=O)c6ccccc6C(=O)N5c5ccc(C6CC6)c(Cl)c5)cc4c3)cc2)ccc1O
InChIKey: BBMIZVPYZGDQOQ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 761.26, ALogP 7.93, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2ccccc2Cl)[nH]c2ccccc12
InChIKey: GATPECIRUDWFMI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 540.11, ALogP 6.36, HBA 5, HBD 3, PSA 83.22, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(-c2cccc(Br)c2)n(Cc2ccccn2)n1
InChIKey: JRXLWWMBOIYPHS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 477.32, ALogP 4.71, HBA 5, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): COc1cc2sc(C(=O)NCC(F)(F)C(=O)O)c(F)c2cc1OC
InChIKey: YGFYNDFYAOXRRK-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 363.31, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(C#Cc5cnc6cccnn56)c4)ccc23)cn1
InChIKey: NVSRGERQIJMIQM-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 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 526.6, ALogP 5.64, HBA 7, HBD 1, PSA 86.34, QED 0.29
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: DJLYVYLWKJTUTG-VMPITWQZSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 411.51, ALogP 4.21, HBA 5, HBD 2, PSA 80.06, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2cc3ccc(NC(=O)c4cc(N5CCC[C@@H]5c5cc(F)ccc5F)c[nH]c4=O)cc3[nH]2)CC1
InChIKey: VWMCZSPSMSHOIS-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 560.61, ALogP 4.12, HBA 5, HBD 3, PSA 104.54, QED 0.34
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ncc2F)ccc1=O
InChIKey: WUQFQZPWCKPKAG-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 463.46, ALogP 2.75, HBA 7, HBD 1, PSA 97.19, QED 0.69
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccc(-c4ccncc4)cc23)cc1)N1CCNCC1
InChIKey: PUFICYMFIYMRQH-XVNBXDOJSA-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 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 409.49, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@H](OC(F)(F)F)C5)c4)c(=O)c3[nH]2)C1
InChIKey: ONQUYKNJOPKWOF-WNLMNSNFSA-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 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 608.59, ALogP 5.68, HBA 7, HBD 1, PSA 80.97, QED 0.29
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)c(F)c3)nc2n1C1CCCC1
InChIKey: NLSXUSLYHZHLOJ-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 = 522.7 nM (pChEMBL 6.28000020980835)
Descriptors: MW 526.58, ALogP 4.77, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): Cc1c(C(=O)N/N=C/c2cccc(Cl)c2Cl)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YGSBUPVWYRYGLS-ZVBGSRNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 925.6 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.31, ALogP 2.29, HBA 7, HBD 2, PSA 132.33, QED 0.45
Compound (SMILES): Cn1c(NC2CC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: FCNRMMUWKMTRTD-XMHGGMMESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 = 1859 nM (pChEMBL 5.730000019073486)
Descriptors: MW 322.77, ALogP 2.32, HBA 5, HBD 1, PSA 51.32, QED 0.94
Compound (SMILES): COc1ccc(OCCC(C)(C)C)c(/C=C(C)/C=C/COc2cccc([C@H](C3CC3)[C@](C)(F)C(=O)O)c2)c1
InChIKey: UUWMMTOGDXRDDS-WTIGVBIJSA-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 524.67, ALogP 7.86, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(-n2ccc(-c3ccccc3NS(=O)(=O)C3CC3)n2)n1
InChIKey: MOANJJUSZMUMOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 93.85 nM (pChEMBL 7.03000020980835)
Descriptors: MW 736.74, ALogP 5.27, HBA 11, HBD 2, PSA 120.75, QED 0.22
Compound (SMILES): CN(C)C1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: RZHHRBARIRBKTG-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): CCN(CCO)CCCCCOc1cccc(-c2cccc(COc3cc(OCc4cccc(C#N)c4)c(CNCCO)cc3Cl)c2C)c1
InChIKey: MKDPXRMEGMWGOS-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 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 686.29, ALogP 7.29, HBA 8, HBD 3, PSA 107.21, QED 0.08
Compound (SMILES): COc1ccc(-c2cn(C[C@H](N)Cc3cc(F)c(F)cc3F)nn2)cc1
InChIKey: AOUNIPOVDJUBEE-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 362.36, ALogP 2.94, HBA 5, HBD 1, PSA 65.96, QED 0.68
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IQATXUNRDOHKQC-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.42, ALogP -0.07, HBA 5, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C(O)c1cc(/C=C/C2=CC(=C3C(=O)c4ccccc4C3=O)c3ccccc3O2)ccc1O
InChIKey: RNYNTOPTCAUYGB-PKNBQFBNSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase measured at excitation wavelength of 470 to 662 nm and emission wavelength of 558 to 711 nm by fluorescence based analysis
Measurement: Kd = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 436.42, ALogP 4.91, HBA 5, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(NC(=O)c2ccc(Oc3ccc(C4C(C(N)=O)c5ccccc5C(=O)N4c4ccc(C(C)(C)C)c(Cl)c4)cc3)cc2)ccc1C
InChIKey: VBQWIUWYMUULOD-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 715.25, ALogP 8.92, HBA 5, HBD 3, PSA 130.83, QED 0.15
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc([N+](=O)[O-])cc6)n5)c4)ccc23)cn1
InChIKey: INMJIONRCINLGK-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 599.65, ALogP 7.31, HBA 9, HBD 2, PSA 137.1, QED 0.13
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CC(F)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: CBWXBQKXTPOJIJ-VTBWFHPJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.59, ALogP 5.51, HBA 6, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CN(C(=O)c3sc(-c4cc(F)c(F)c(O)c4F)nc3C)C(C)C)c2c1
InChIKey: NIBZYVBCTJRTGT-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 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 489.52, ALogP 5.78, HBA 5, HBD 2, PSA 78.45, QED 0.34
Compound (SMILES): COC(C)CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LNCZYMITNRBOHU-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCc4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: BANSMKDVEBCZLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 292.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 628.14, ALogP 4.98, HBA 8, HBD 4, PSA 163.92, QED 0.16
Compound (SMILES): CCOC(=O)C(CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: WXDWZJDQMRXVQD-JBYAOXGKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant in presence of pentazocine by liquid scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55, ALogP 4.65, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)SC1=S
InChIKey: RKEIBWNBMPBIBN-JKVIEDEMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 62150 nM (pChEMBL 4.210000038146973)
Descriptors: MW 515.04, ALogP 5.2, HBA 8, HBD 2, PSA 94.89, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(=O)N/N=C/c2cccc(Cl)c2)cc1)Nc1ccc2ncccc2c1
InChIKey: OQSMCDIWDGMQGM-JFLMPSFJSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to Nur77 LB domain (unknown origin) assessed as dissociation constant at 12.5 uM by ITC assay
Measurement: Kd = 27070 nM (pChEMBL 4.570000171661377)
Descriptors: MW 443.89, ALogP 5.3, HBA 4, HBD 3, PSA 95.48, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(CNCCNc2c3c(nc4ccccc24)CCCCC3)c(C(C)(C)C)c1O
InChIKey: FWMBRKOTQCWSFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 473.71, ALogP 7.01, HBA 4, HBD 3, PSA 57.18, QED 0.27
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc12
InChIKey: BGVDARIJHBELNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.42, ALogP 3.45, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O[C@H]1CCN(C)C1.Cl
InChIKey: PVWSYOGSCNLQEM-AKXYIILFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 583.13, ALogP 2.41, HBA 8, HBD 2, PSA 125.12, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1nc(-c2ccc(F)cc2)cs1
InChIKey: JCODFLIMEGCBCT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 404.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.32, ALogP 4.48, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)n(C)n1
InChIKey: YRLAJFJSISTHRC-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.44, ALogP 3.84, HBA 6, HBD 3, PSA 83.45, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)c(C4CC4)n3)c2C2CC2)n[nH]1
InChIKey: YLZKBIGJBJAUCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 554.63, ALogP 4.86, HBA 9, HBD 2, PSA 121.69, QED 0.32
Compound (SMILES): Cc1cccc(S(=O)(=O)NC[C@@H]2CCCN2)c1
InChIKey: GIZBBHSWFMXAKL-NSHDSACASA-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 Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.35, ALogP 1.03, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCNc1cccc2c1NC(=O)C2(C)C
InChIKey: VMTHAQTXUNNKEB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 204.27, ALogP 2.35, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1
InChIKey: OMCGAQKDYZKXSC-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 359.87, ALogP 4.34, HBA 6, HBD 3, PSA 83.45, QED 0.61