lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ncccc23)C(=O)N1O
InChIKey: AKXUZWMUYIYFBC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.33, ALogP 2.71, HBA 4, HBD 3, PSA 102.08, QED 0.38
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-YCRPNKLZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular calcium level pretreated for 5 mins followed by AITC addition by fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CCn1cc(C2=C(c3cn(C(C)C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: VGMGHXKQJJEULT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 4.87, HBA 5, HBD 1, PSA 67.47, QED 0.38
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: NIVBRIPUAQCFIE-ZJSXRUAMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 478.64, ALogP 3.79, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: DREIJXJRTLTGJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase-domain using Biotin-Lyn-Substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QAMBUGZDXYEHNV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 517.63, ALogP 6.33, HBA 6, HBD 1, PSA 103.61, QED 0.18
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](I)C(C)(C)[C@H]1C2
InChIKey: JSSYKJQHXLSUCV-SFHLNBCPSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV3 expressed in HEK293 cells assessed as inhibition of GSK1016790A-induced increase in intracellular calcium level pretreated for 5 mins followed by GSK1016790A addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.38, ALogP 6.06, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-ROSOWXQZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): CC(C)n1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: DQMTUDZOBTYFRY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.38, HBA 5, HBD 1, PSA 67.47, QED 0.41
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: WFZGNCZPMNZWQB-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human supersome CYP3A4 using testosterone as substrate assessed as testosterone 6beta-hydroxylation after 30 mins by HPLC-UV detection
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): Cc1cc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]n1
InChIKey: NLUXMQVEMDAZTJ-HYBUGGRVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Q-patch assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.62, ALogP 4.65, HBA 5, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)c1
InChIKey: UGFIPIXTQKVDIU-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of SAH-rhodamine binding to NNMT in human 786-O cell soluble proteomic lysate preincubated for 1 hr followed by SAH-rhodamine addition measured after 5 mins by Gel-based ABPP analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.89, ALogP 5.16, HBA 4, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC(=O)O)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: IEKFVXRUVOKBHO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.51, ALogP 4.45, HBA 6, HBD 2, PSA 104.77, QED 0.22
Compound (SMILES): CC(C)(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIKey: RHUMXXCHLQENCI-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 using fluorogenic HDAC substrate class 2a after 30 mins by fluorimetrc method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 413.4, ALogP 3.3, HBA 6, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCCC(C)(C)c1ccc(C)cc1)CC2
InChIKey: HVACNJHBAXOENX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Agonist activity at rat TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 408.63, ALogP 7.67, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnn2)c1
InChIKey: XQHLFZJLRICIOE-DENIHFKCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): O=C(O)CCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: YAPCPBJABJHWRU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.49, ALogP 4.44, HBA 5, HBD 3, PSA 115.63, QED 0.21
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: FXMSIIWIRRECIQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.34, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: ZMXBIIQMSGOIRZ-RCZVLFRGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCN(C)CCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: JARVFDGWRKYKRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 (unknown origin) expressed in HEK293T cells assessed as inhibition of L-Glu-induced MAPK phosphorylation preincubated for 30 mins followed by agonist stimulation for 10 mins by Western blot analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 930.28, ALogP 8.56, HBA 12, HBD 3, PSA 150.63, QED 0.03
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
InChIKey: QCJFYACTZIVZBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.54, ALogP 4.24, HBA 3, HBD 4, PSA 108.21, QED 0.45
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1
InChIKey: SREBZJHOYFAEAE-KIHHCIJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 483.73, ALogP 5.77, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Br)c1
InChIKey: QZTBJCSOVXRYCX-YLJYHZDGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.43, ALogP 4.72, HBA 4, HBD 2, PSA 65.46, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: RGFGSHDWFCMDPT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 3.33, HBA 4, HBD 2, PSA 78.33, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)cc(N3CCOCC3)c2)n1
InChIKey: QESJLCKQPIPWOH-LEAFIULHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 572.75, ALogP 4.59, HBA 8, HBD 2, PSA 95.75, QED 0.36
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: YJXODXFHFQYURN-NTKDMRAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-QVKFZJNVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular calcium level pretreated for 5 mins followed by AITC addition by fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: SRAAZWOKIPPIDS-ZJSXRUAMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Q-patch assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.65, ALogP 4.51, HBA 6, HBD 2, PSA 83.92, QED 0.5
Compound (SMILES): O=C1C2=C(C(=O)N1O)c1cn(c3ccccc13)CCCCCCn1cc2c2ccccc21
InChIKey: DSFLQDSPXCKHCF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.84, HBA 5, HBD 1, PSA 67.47, QED 0.32
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: SFSRFYDTGQPIJA-ZJSXRUAMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cncn2)c1
InChIKey: NIHKLJCATASIRV-DENIHFKCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Q-patch assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): N[C@@H](CSCCB(O)O)C(=O)O
InChIKey: OTJHLDXXJHAZTN-BYPYZUCNSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 at pH 7.5
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 193.03
Compound (SMILES): O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1
InChIKey: MTDJGYWCNQTZLJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Binding affinity to human ALK3 by KdELECT assay
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.5, ALogP 4.44, HBA 6, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CCCC(C)(C)[C@H]1C2
InChIKey: KPTGTVLDBMVBEX-TZIWHRDSSA-N
Target: Transient receptor potential cation channel, subfamily V, member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: E9PU00
Assay: Antagonist activity at rat TRPV3 expressed in HEK293 cells assessed as inhibition of thymol-induced increase in intracellular calcium level pretreated for 5 mins followed by thymol addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): COc1ncc(-c2cc(OCC3CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: SMNLEJPURJQOPX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 512.54, ALogP 4.88, HBA 7, HBD 1, PSA 103.3, QED 0.36
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1
InChIKey: HZPYSAHDRSBARR-QPJJXVBHSA-N
Target: Cyclin-Y/Cyclin-dependent kinase 16 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Competitive irreversible inhibition of CDK16/cyclin Y (unknown origin) in presence of Km ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 683.02, ALogP 4.26, HBA 7, HBD 4, PSA 156.6, QED 0.23
Compound (SMILES): Nc1ccc2cc(COc3ccc(Cl)cc3)ccc2n1
InChIKey: SJBGPTUSTLFHLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to Tec SH3 domain (unknown origin)
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.75, ALogP 4.05, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C1CCCC1
InChIKey: JREDGYCNIRJYKG-PTSROERVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 515.65, ALogP 3.81, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[C@@H](O)[C@@]1(CCN(C(=O)CCc3cc4cc(-c5ccccc5C)ccc4nc3N)C1)C2
InChIKey: SWWCMPZZHIJYMW-BHYZAODMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 507.63, ALogP 5.24, HBA 5, HBD 2, PSA 88.68, QED 0.39
Compound (SMILES): CCc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: IMLWGYVDZQECIP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 256.3, ALogP 3.53, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1oc(CCNCCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F
InChIKey: DSPOJCXYXVAKNF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.46, ALogP 2.7, HBA 6, HBD 3, PSA 108.73, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)O
InChIKey: DHLDXJGUPNIISI-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 incubated for 10 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS addition and measured after 30 mins by fluorescence method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 555.75, ALogP 7.35, HBA 4, HBD 3, PSA 104.73, QED 0.29
Compound (SMILES): CC1(C)CCN(C(=O)c2c(O)cc(Cl)cc2Cl)C1
InChIKey: XDYQEPCQMURIRD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 288.17, ALogP 3.57, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccncc3)nn12
InChIKey: FNTASDRSZGHXIJ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.88, ALogP 4.9, HBA 6, HBD 1, PSA 106.19, QED 0.3
Compound (SMILES): CCC(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIKey: SDPRTZGVTOHKRX-UHFFFAOYSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.95, ALogP 5.16, HBA 5, HBD 2, PSA 71.09, QED 0.57
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: FQLSPUQWENSFHP-BUDDBBPTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 483.48, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): CCn1ncc(C(=O)Nc2cc(C#N)cnc2N2CCC(Oc3ccc(F)cc3F)CC2)c1OC
InChIKey: ZBHSOIJMGMFYNW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.49, ALogP 3.76, HBA 8, HBD 1, PSA 105.3, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C)N(C(=O)C(C)(C)C)C3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GLDYLUXMGQHUAM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.53, ALogP 1.62, HBA 7, HBD 1, PSA 108.6, QED 0.64
Compound (SMILES): C[C@]1(O)CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1
InChIKey: UIMOXPVUUUQAPY-CRCOGDFISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: Ki = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 310.43, ALogP 2.96, HBA 3, HBD 3, PSA 77.76, QED 0.73
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(N4CCOCC4)c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIKey: OXOQCSFIVOZOEF-OIYQIAEKSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 640.69, ALogP 1.43, HBA 12, HBD 4, PSA 182.13, QED 0.18
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](Nc3ccc(O)cc3)CCC[C@]12C
InChIKey: WQJQTDZKKVNDIN-GOBSUPISSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.58, ALogP 5.97, HBA 3, HBD 3, PSA 52.49, QED 0.52
Compound (SMILES): N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CN(C/C=C/C=O)C/C=C/C=O)[C@@H](O)[C@@H]1O
InChIKey: RUAAFOFIZFIDNE-LMDKXKMKSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.51, ALogP -4.26, HBA 12, HBD 7, PSA 214.82, QED 0.12
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: QUYGOGKCCWWTSB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 496.96, ALogP 3.21, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1
InChIKey: MBERFRPULUAZIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.3, ALogP 6.07, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): CN(C)C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1
InChIKey: FXDXJDBQTATJLA-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 333.82, ALogP 2.23, HBA 5, HBD 0, PSA 54.26, QED 0.86
Compound (SMILES): CCCn1cc(-c2ccc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(C)=O)cc2)cn1
InChIKey: ZINOKUZRKKOSDZ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 550.06, ALogP 6.82, HBA 5, HBD 1, PSA 83.35, QED 0.25
Compound (SMILES): CCc1nnc(-c2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cn23)o1
InChIKey: VAXGPSLDFLGGNF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 512.5, ALogP 4.1, HBA 9, HBD 1, PSA 124.51, QED 0.35
Compound (SMILES): CC(C)Cc1cc2c(N)nc3ccccc3n2n1
InChIKey: VLHFRWDTPMTYSN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.66, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cnnc2C1
InChIKey: LPTZKVHRKLZWJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 expressed in Escherichia coli incubated for 15 to 40 mins by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.41, ALogP 1.9, HBA 6, HBD 1, PSA 96.77, QED 0.56
Compound (SMILES): CCOC(=O)CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: UINYGIRBINLYAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 399.49, ALogP 5.76, HBA 4, HBD 0, PSA 48.3, QED 0.21
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc31)c1nnc(C)n1-2
InChIKey: GMNBZAPLLBMPMH-YUYUPMSPSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 (unknown origin) by TR-FRET assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 1372.1
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2n1
InChIKey: NKJQUHAGPYMAAY-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 465.92, ALogP 1.86, HBA 7, HBD 3, PSA 138.59, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)c(-c2ccc(O)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: DTJBSMPZHKMFTO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 23550 nM (pChEMBL 4.630000114440918)
Descriptors: MW 427.36, ALogP 1.73, HBA 7, HBD 2, PSA 118.36, QED 0.65
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FVGACLXXQPOQGM-USNOLKROSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.61, ALogP 1.68, HBA 5, HBD 5, PSA 144.83, QED 0.27
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=Cc1ccc(Br)cc1
InChIKey: UDQFEMVZNROMPZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.05, ALogP 4.7, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccc(F)c(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IFVHOTAYLGLVPR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.38, ALogP 2.03, HBA 6, HBD 1, PSA 88.29, QED 0.56
Compound (SMILES): O=C(Nc1cc(Oc2ccc(Nc3nccc4c3c(=O)c(-c3ccc(F)cc3)cn4CCO)cc2F)ccn1)C1CC1
InChIKey: FLKGBIMPITXULB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 569.57, ALogP 5.61, HBA 8, HBD 3, PSA 118.37, QED 0.21
Compound (SMILES): C/C(=C\CC12OCC3CC(C1=O)C1OC14C(=O)c1c(O)cccc1OC324)CC=O
InChIKey: RZJBHOKSLBHUHM-VZUCSPMQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 36620 nM (pChEMBL 4.440000057220459)
Descriptors: MW 396.4, ALogP 1.76, HBA 7, HBD 1, PSA 102.43, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCC(C3CC3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NJAMVSHSLBYFLH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.41, ALogP 1.17, HBA 7, HBD 1, PSA 101.18, QED 0.75
Compound (SMILES): N#CN1CC[C@@H](N2Cc3ccnc(N4CCOCC4)c3NS2(=O)=O)C1
InChIKey: AWEDTPFOOGVJEB-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 364.43, ALogP -0.05, HBA 7, HBD 1, PSA 101.8, QED 0.73
Compound (SMILES): Cc1nc[nH]c1-c1nc2ccc(C(=O)NN)cn2c1NCCN1CCOCC1
InChIKey: BLTZFQNGQXPHKH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.44, ALogP 0.38, HBA 8, HBD 4, PSA 125.6, QED 0.27
Compound (SMILES): CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc4ccccc4c3)[C@@H](CC)N(O)C=O)o2)ccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: NUJAQSVCIOLENA-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 716.74, ALogP 3.83, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: ZBRPBUKYJOIFCH-LBPRGKRZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 415.59, ALogP 3.78, HBA 7, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)cc(C)cc4n3C)cc2)CC1
InChIKey: CYXDCZRHTDPFSI-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 5309 nM (pChEMBL 5.28000020980835)
Descriptors: MW 488.99, ALogP 4.11, HBA 6, HBD 1, PSA 94.47, QED 0.53
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cccnc2)ccc1C(=O)O
InChIKey: YSIVKKMOYPFMSY-WSDLNYQXSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.39, ALogP 2.95, HBA 5, HBD 2, PSA 96.58, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(C(=O)O)c(NC(=O)c3sc4ccccc4c3Cl)c2)cc1
InChIKey: SMWKDQXSJMGLKE-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 507.01, ALogP 7.06, HBA 4, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21
InChIKey: HPCGYGGTMXRXKT-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 453.46, ALogP 4.32, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): CSc1ccc(Cc2nn3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c2-c2ccc(Cl)cc2)cc1
InChIKey: KVRPJJNDKMEUHZ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.98, ALogP 6.23, HBA 6, HBD 1, PSA 93.3, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(CCNc2cc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: BMQLIGYBLIRCMC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 287.36, ALogP 2.02, HBA 3, HBD 3, PSA 77.75, QED 0.8
Compound (SMILES): Nc1nnc(S(=O)(=O)[N-][N+](=O)[O-])s1.[Ag+]
InChIKey: WUQAJXOHTPOSHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 224.2, ALogP -0.63, HBA 8, HBD 1, PSA 143.18, QED 0.53
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CN[C@H](C)C2
InChIKey: KOYQEJMADKYGDE-QWHCGFSZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.62, ALogP 4.17, HBA 7, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: OPKXMGAXHVQDMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.64, ALogP 1.64, HBA 11, HBD 1, PSA 122.83, QED 0.5
Compound (SMILES): C(=N/OC1Cc2ccccc2C1)\c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: CRQDSRXCPJYGDB-WGOQTCKBSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.45, ALogP 5.27, HBA 5, HBD 0, PSA 52.03, QED 0.31
Compound (SMILES): CN(C(=O)CNC(=O)CNC(=O)c1ccccc1)C1CCS(=O)(=O)CC1
InChIKey: ALQMCBWXSSJZAS-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 = 20490 nM (pChEMBL 4.690000057220459)
Descriptors: MW 381.45, ALogP -0.43, HBA 5, HBD 2, PSA 112.65, QED 0.69
Compound (SMILES): CC1(F)CCN(C(=O)c2c(O)cc(Cl)cc2Cl)C1
InChIKey: CXFOWIDZSPEVCT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 292.14, ALogP 3.27, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1
InChIKey: RQNUUDSNIYAPPO-FOCLMDBBSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 16.76 nM (pChEMBL 7.78000020980835)
Descriptors: MW 490.65, ALogP 5.5, HBA 4, HBD 3, PSA 86.46, QED 0.2
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(Cl)nc3)c(O)cc2Br)Sc2ncccc21
InChIKey: FNZNHLMLKNFADB-BNCCVWRVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.74, ALogP 4.9, HBA 7, HBD 1, PSA 85.2, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCC3)cc2)cc1
InChIKey: JGYDZDOMTCFEKX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 401.53, ALogP 4.88, HBA 4, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)c2ccc3c(c2OC)CCC(C)(C)O3)cc1OC
InChIKey: PETWVNJFRXRKBA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to recombinant human full-length C-terminal His-tagged HSP90alpha N-terminal domain (1 to 732 residues) expressed in Escherichia coli after 1 hr by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.45, ALogP 4.24, HBA 5, HBD 0, PSA 53.99, QED 0.71
Compound (SMILES): Brc1cccc2c1nnn2CC1CCCC1
InChIKey: DSBCAXNWINGDFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 280.17, ALogP 3.38, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: HGBTZCXXLJGXJJ-HSIHCBTKSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4632.13
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(Cl)ccc1Cl
InChIKey: ZKLPQUCRYUIAQW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): C/C=C(\C)C(=O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
InChIKey: OSVHOYYZVAEGDX-VISRUDLRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to full-length human LXRalpha by surface plasmon resonance assay
Measurement: Kd = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.56, ALogP 5.67, HBA 5, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: BZRIMXJWYBCORJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 563.64, ALogP 5.21, HBA 8, HBD 0, PSA 118.18, QED 0.26
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cnc(N)nc1
InChIKey: KUXDEBTVSHJYQF-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 469.29, ALogP 3.47, HBA 8, HBD 2, PSA 118.64, QED 0.65