lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(F)cc1
InChIKey: BWSOZITYGYNJIY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 343.38, ALogP 3.14, HBA 3, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(O)CO)n21
InChIKey: URYULUTZDQQOMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.48, ALogP 1.49, HBA 8, HBD 3, PSA 137.23, QED 0.4
Compound (SMILES): Nc1ncc2ncn(Cc3ccc(C(=O)NO)cc3F)c2n1
InChIKey: FQBDUPWSKRYYED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 302.27, ALogP 0.71, HBA 7, HBD 3, PSA 118.95, QED 0.48
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(C(=O)NC3CC3)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: VKJOOBMEETWMLN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.48, ALogP 6.4, HBA 3, HBD 1, PSA 66.48, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)C1CCC(F)(F)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: CRBDQYOAPUVIFG-DYESRHJHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 500.55, ALogP 2.32, HBA 5, HBD 3, PSA 117.26, QED 0.43
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)/C=C/c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: BMYIQCZRIXSAPL-MXCXMMFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 527.62, ALogP 7.01, HBA 4, HBD 1, PSA 75.44, QED 0.21
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)c(=O)oc2cc1OC
InChIKey: SYHAFKBWNBYQST-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.41, ALogP 3.47, HBA 7, HBD 2, PSA 124.84, QED 0.17
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN(CC(=O)N1C(=O)S/C(=C\c3ccc(NC(=O)c4cc(O)c(O)c(O)c4)cc3)C1=O)C2
InChIKey: UJMBTYHHCCVYCT-IOXNKQMXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 599.6, ALogP 1.64, HBA 13, HBD 4, PSA 199.44, QED 0.24
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc(F)c(F)c2)C1=O
InChIKey: TXEHGWUDKGYZKS-UYRXBGFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.54, ALogP 2.53, HBA 7, HBD 0, PSA 95.07, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(Br)c2)CC1
InChIKey: CFYABQJYUMOOIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 151.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.84, ALogP 5.38, HBA 7, HBD 2, PSA 73.39, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CCN(CCOC)C2
InChIKey: UALGLNGYKIOGDV-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 566.49, ALogP 6.2, HBA 6, HBD 2, PSA 92.37, QED 0.23
Compound (SMILES): CC(CCc1ccc(O)cc1)NC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: DLKPGOFPPWSGPQ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.53, ALogP 3.32, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1Cc1ccc(Cl)cc1
InChIKey: SZDQXRHJAXIAJL-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.98, ALogP 4.7, HBA 6, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12
InChIKey: LMXVXVRNOOYSEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.33, ALogP 6.2, HBA 4, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN1CCOCC1
InChIKey: UMBHEOONYLGJAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 542.64, ALogP 3.74, HBA 10, HBD 2, PSA 109.15, QED 0.29
Compound (SMILES): CCC(=O)Nc1ccccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: VOUADXSCAUMAEE-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 455.35, ALogP 6.42, HBA 4, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccncc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WBVQSPVJHGTIML-FKAQWWEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 614.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 603.72, ALogP 5.23, HBA 7, HBD 1, PSA 89.99, QED 0.28
Compound (SMILES): CN(C)CCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: MGXJPQJSFLPWDS-GJZUVCINSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.61, ALogP 3.94, HBA 5, HBD 0, PSA 39.26, QED 0.67
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(F)(F)CC5)C4=O)nc3)ccn2)cn1
InChIKey: BCDAHFZFGKOCPG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Kinase Activity Assay: CSF1R: The specific operation is as follows: Set the concentration gradient of the test compound and dilute the test compound to the working concentration with DMSO. In a 384-well plate, add 10 nL of the test compound to each well with the Echo 550 sample loading device. The dilution buffer of CSF1R is IX Enzymatic buffer containing 5 mM MgCl2, 1 mM MnCl2, 1 mM DTT, 12.5 nM SEB. Use this buffer to adjust the concentration of CSF1R to 0.02 ng/ul. Add 5 μL of buffer containing CSF1R to the 384-well plate after centrifugation at 1000 g for 30 seconds and incubate at room temperature for 10 minutes. Add 5 μL of buffer containing TK-substrate-biotin (2 μM) and ATP (8 μM) (the formula is the same as above) After centrifugation at 1000 g for 30 seconds, incubate at room temperature for 40 minutes, then add 10 μL of stop solution (containing 5 μL of 250 nM Sa-XL665 and 5 μL of TK-antibody-Cryptate), incubate for 60 minutes and use Envision 2104 plate reader to detect at 620 Fluorescence signal of nm (Cryptaet) and 665 nm (XL665), get the ratio (665/620 nm).
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 482.49, ALogP 4.63, HBA 7, HBD 1, PSA 102.24, QED 0.58
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C(=O)CN3CCOCC3)C2=O)ccc1O
InChIKey: WPLGLQULXPBDIH-ZROIWOOFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 378.41, ALogP 1.3, HBA 8, HBD 1, PSA 96.38, QED 0.78
Compound (SMILES): Cc1cc(N)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1
InChIKey: HOVSFDUYYXXWGJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA assessed as dissociation constant
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.83, ALogP 3.54, HBA 4, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): CN(C)C1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: MBYYANZAGLGHTR-NLFFAJNJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: ULLYEHGBULUDPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 301.41, ALogP 4.18, HBA 3, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)C2CC2c2ccc(F)c(F)c2)cc1
InChIKey: AERMIRVZZVYRLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.4, ALogP 2.4, HBA 4, HBD 2, PSA 92.34, QED 0.81
Compound (SMILES): CCOc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: GTQVSRPKTWDJFA-DRBYBZGTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 489.93, ALogP 4.65, HBA 6, HBD 2, PSA 102.96, QED 0.4
Compound (SMILES): CN(C)c1cccc(-c2n[nH]c3ncc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIKey: LZYDHSQOLGVFOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 30 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 24.96 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505, ALogP 5.21, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(N3CCN(CCO)CC3)ccc12
InChIKey: IILQIEDIHWUAHI-GBXCKJPGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.54, ALogP 3.37, HBA 5, HBD 1, PSA 56.25, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: DQOFOAZEAFFNFJ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.94, ALogP 2.98, HBA 5, HBD 2, PSA 100.51, QED 0.57
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3ccccc3C(F)(F)F)cc2)SC1=S
InChIKey: RETSAPOAOHWVGF-URBQWANRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 505.58, ALogP 6.61, HBA 4, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PHINSNUMGYERBR-IZZDOVSWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 741.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 290.28, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)NS(C)(=O)=O)cc1
InChIKey: INQMRODMIGBEGZ-NSHDSACASA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.85, ALogP 2.44, HBA 5, HBD 2, PSA 101.57, QED 0.78
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(F)c2)n1
InChIKey: XMJKDGOWZBLCPA-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 493.56, ALogP 4.54, HBA 8, HBD 1, PSA 108.21, QED 0.5
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(Cl)cc2)C3C)n1
InChIKey: XWKAXHYQNUMPBM-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 489.12 nM (pChEMBL 6.309999942779541)
Descriptors: MW 373.87, ALogP 3.58, HBA 6, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CNCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: STXKDDCTHKRUNQ-BWKNWUBXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 434.58, ALogP 3.6, HBA 5, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): Cc1nn(C)cc1/C=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: NJTIJUVXUAXINU-UKTHLTGXSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.5, ALogP 2.53, HBA 8, HBD 2, PSA 129.77, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cccc(O)c3)s2)cc1
InChIKey: JODJJYAIERLEFC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 309.39, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: WCLPJFWGVKWRFP-JKSUJKDBSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.42, ALogP 2.12, HBA 4, HBD 2, PSA 92.34, QED 0.86
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)Cc6ccc(C)c(C)c6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YHWWSBHGYNQYTN-BJDRWJQDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 2901 nM (pChEMBL 5.539999961853027)
Descriptors: MW 644.81, ALogP 6.38, HBA 6, HBD 1, PSA 77.1, QED 0.22
Compound (SMILES): Oc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: JEUGPHNXWPYLII-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 513.95, ALogP 6.4, HBA 5, HBD 1, PSA 48.83, QED 0.33
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: DMYLDSPQYXRIMO-RGEXLXHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 516.56, ALogP 2.16, HBA 9, HBD 0, PSA 138.21, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)n2Cc2ccccc2)cc1
InChIKey: GRSLDYVPJLBUTR-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.25, ALogP 4, HBA 5, HBD 2, PSA 97.27, QED 0.48
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4)oc23)[C@H](O)C1
InChIKey: QFISQSSDBAPXBY-RRGCDOEUSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): CC1c2nnc(-c3cccc(C(C)(C)O)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: OZERNCSWJAEDSX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 2.92, HBA 6, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCC[C@@H](O)C1
InChIKey: QHNOASMPSYWQOJ-YHCMSDNUSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant PDE7A1 (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate preincubated for 15 mins followed by compound addition and measured after 1 hr by liquid scintillation method
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 332.43, ALogP 1.45, HBA 6, HBD 2, PSA 93.5, QED 0.89
Compound (SMILES): Cc1ccc(-n2nc(C(=O)OCc3c(-c4ccccc4)no[n+]3[O-])nc2CCl)cc1
InChIKey: SDHUXIUATGJTFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorometric assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 425.83, ALogP 2.96, HBA 8, HBD 0, PSA 109.98, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C[C@@]1(OC)C(C(=O)c1ccccc1)C2
InChIKey: JZVUAKBCTNDAJX-YFPYUXHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta-opioid receptor (unknown origin)
Measurement: Ki = 773.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 483.61, ALogP 4.58, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): CCCNS(=O)(=O)[C@@H]1C[C@@H]2[C@H]1C=C(F)C(=O)N2C
InChIKey: XOPIZDIFSDXNEE-SZEHBUNVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated overnight by two fold serial dilution method
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 276.33, ALogP 0.4, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIKey: QKEOQAIKUKILIZ-UVTDQMKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 454.49, ALogP 0.73, HBA 9, HBD 0, PSA 138.21, QED 0.36
Compound (SMILES): c1ccc(-c2cc(N3Cc4ccccc4C3)nc3ccccc23)cc1
InChIKey: OCAUCUKBWLZLDT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate for 10 mins by HTRF assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 322.41, ALogP 5.42, HBA 2, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)ccc1F
InChIKey: SPYWRQIMSVARCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Enzyme Assay: The enzyme reaction substrate Poly(Glu, Tyr)4:1 was diluted with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4) to 20 μg/ml and microwell plate was coated with 125 ml/well mixture. The reaction was carried out at 37° C. for 12-16 h. Then the liquid was discarded and the microwell plate was washed with 200 ml/well T-PBS (PBS containing 0.1% Tween-20) three times, 5 minutes each. The microwell plate was dried for 1-2 hours at 37° C. oven. Each well was added with reaction buffer (50 mM HEPES, pH 7.4, 50 mM MgCl2, 5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT) diluted ATP solution (50 mL) whose final concentration is 5 μM. Drug was diluted with 1% DMSO to a suitable concentration. 10 μl/well of drug was added and then 40 μl reaction buffer diluted VEGFR-2 tyrosine kinase protein was added. The microwell plate was placed into a shaker (100 rpm) and the reaction was carried out at 37° C. for 1 h. The microwell plate was washed with T-PBS three times. Three enzyme-free control wells and corresponding concentration of DMSO control wells were required for each experiment. 100 ml of primary antibody PY99 (p-Tyr (PY99), Cell Signaling Technology, diluted with T-PBS containing 5 mg/ml BSA, 1:1000 dilution) was added to each well and the plate was placed into a shaker to react for 0.5 h at 37° C. The plate was washed with T-PBS three times. 100 ml of secondary antibody horseradish peroxidase-labeled goat anti-mouse IgG (diluted with T-PBS containing 5 mg/ml BSA, 1:2000 dilution) was added to each well and the plate was placed into a shaker to react for 0.5 h at 37° C. The plate was washed with T-PBS three times. 100 ml of 2 mg/ml of OPD developing solution (diluted with 0.1 M citric acid-sodium citrate buffer containing 0.03% of H2O2 (pH=5.4)) was added to each well and the reaction was carried out at 25° C. in the dark for 1-10 minutes. OPD was dissolved under ultrasound and developing solution was freshly prepared. 50 ml of 2 M H2SO4 was added to each well to quench the reaction and OD value was measured by wavelength tunable microplate reader SPECTRA MAX 190. Wavelength was 490 nm.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 410.45, ALogP 5.67, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): COc1cccc(C(c2ccc(F)c(F)c2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: JGTFWWPLHZHFAB-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 495.96, ALogP 5.79, HBA 5, HBD 1, PSA 48.83, QED 0.38
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: UAKNLVRVVZBQIU-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): COc1cc(-c2cncc3c2COCc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: DERIBTSHHPNLEG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK5 (200 to 503 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.54, ALogP 3.88, HBA 7, HBD 1, PSA 65.08, QED 0.64
Compound (SMILES): COc1cc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: XVPHVKQKQUGOBL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal FLAG-tagged full length human recombinant HDAC6 expressed in baculovirus
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 526.55, ALogP 4.46, HBA 7, HBD 4, PSA 134.8, QED 0.17
Compound (SMILES): CCCCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIKey: KYBYNKLVXSIMHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 392.46, ALogP 4.72, HBA 5, HBD 1, PSA 79.2, QED 0.55
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)cn2)SC1=S
InChIKey: OFXGPOZMBSNHNA-PBXDPIQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.98, ALogP 5.25, HBA 5, HBD 1, PSA 70.5, QED 0.46
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2cccc(B(O)O)c2)s1
InChIKey: KBBJBISWYZLGML-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 341.17
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)S/C(=C\c2ccc(F)c(F)c2)C1=O
InChIKey: JODJIBKPVMQGMZ-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.37, ALogP 2.82, HBA 6, HBD 0, PSA 91.83, QED 0.55
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1c1ccc(F)c(F)c1
InChIKey: FRJGQGKDFGWHBZ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.48, ALogP 3.96, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): O=C(Nc1n[nH]c2ncc(S(=O)(=O)c3cccc(F)c3)cc12)c1ccc(N2CCOCC2)cc1
InChIKey: AVBXFTQPIYUPRH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.51, ALogP 3.02, HBA 7, HBD 2, PSA 117.28, QED 0.45
Compound (SMILES): O=C(Nc1cnccc1OCC1CNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: YTBQJCHZAHBGOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal GST-tagged PIM2 (1 to 311 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.43, ALogP 3.33, HBA 6, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3([O-])CCC3)c(Br)c2c1
InChIKey: FJAVAAKKLPURPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin) in presence of FBP by Michaelis-menten analysis
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.11
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)Nc3cccc(Cl)c3)s2)c1
InChIKey: VZCRORIUSNJAHJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.82, ALogP 4.9, HBA 3, HBD 2, PSA 55.12, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(N)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ALPVBGFZTHIMJT-NPBSHTHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.62, ALogP 4.16, HBA 6, HBD 1, PSA 74.02, QED 0.37
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc4sccc4c2)C3C)n1
InChIKey: FZZUKJSLACXQKF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 881.94 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.5, ALogP 3.54, HBA 8, HBD 0, PSA 76.8, QED 0.52
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: WJDHFFHNECOSLB-YRNVUSSQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 350.34, ALogP 5.01, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): CN1CCN(Cc2cccc(-c3n[nH]c4ncc(-c5cnc(Cl)c(NS(=O)(=O)c6ccccc6)c5)cc34)c2)CC1
InChIKey: CGUJMQIXDMRQGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 30 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 31.67 nM (pChEMBL 7.5)
Descriptors: MW 574.11, ALogP 4.89, HBA 7, HBD 2, PSA 107.11, QED 0.27
Compound (SMILES): Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccc(Cl)cc12
InChIKey: PYQAFIUIJMUPDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate for 10 mins by HTRF assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 427.98, ALogP 6.11, HBA 3, HBD 0, PSA 19.37, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)Nc3cccc(F)c3)s2)c1
InChIKey: UEBRLSQJUKZQGJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 341.36, ALogP 4.5, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2ccccc2)n1
InChIKey: RJRAUTTUFDLEDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorometric assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.81, ALogP 2.65, HBA 8, HBD 0, PSA 109.98, QED 0.27
Compound (SMILES): O=C(O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: AULKDLUOQCUNOK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wildtype TTR (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 207.01, ALogP 2.4, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)C#Cc2cccs2)C3C)n1
InChIKey: IRLNJKPLPPRWAF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 2.12, HBA 8, HBD 0, PSA 76.8, QED 0.61
Compound (SMILES): CN1CCC(C(=O)N2CCN(c3ccc4c(c3)[C@@H]3C[C@H]4CCN3C(=O)OCc3ccccc3)CC2)CC1
InChIKey: IFOJFIZTMVVOCA-YWEHKCAJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.66, ALogP 4.25, HBA 5, HBD 0, PSA 56.33, QED 0.63
Compound (SMILES): COc1cc(-c2cncc3c2CN(C)Cc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: PPSFKSKLBMNVCZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK5 (200 to 503 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 474.61, ALogP 4.14, HBA 7, HBD 0, PSA 50.3, QED 0.55
Compound (SMILES): CC1OC(O[C@H]2[C@H](O)[C@@H](OCCc3ccc(O)c(O)c3)OC(CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(O)C1O
InChIKey: FBSKJMQYURKNSU-WITZSVMVSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis Arginase assessed as inhibition constant
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)CC1CCN(Cc2ccccc2F)CC1
InChIKey: AELCEMLYRSGTAD-NSISKUIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated overnight by two fold serial dilution method
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.51, ALogP 2.54, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: LJNBJMSYMHXKEQ-NLFFAJNJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472, ALogP 5.39, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): CC(C)c1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: UMVVRWABCGEOGN-CQSZACIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 1586.01 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.44, ALogP 3.82, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CCN(CC)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PEIOIPBVOYHKPJ-IDTAVKCVSA-N
Target: B-cell antigen receptor complex-associated protein beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P40259
Assay: Binding affinity to human recombinant CD79 expressed in Sf9 cells assessed as inhibition constant by malachite green based spectrophotometer assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 767.58, ALogP 1.89, HBA 13, HBD 6, PSA 247.12, QED 0.1
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)SC1=S
InChIKey: OTZIFXQORXMEDW-OCBOALCKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 523.57, ALogP 6.75, HBA 4, HBD 1, PSA 57.61, QED 0.27
Compound (SMILES): COc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: PTCBNWHEIGWJLO-ARZCRXSXSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.9, ALogP 4.26, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OCc3cccnc3)cc12
InChIKey: PDPBYCKIXQHERH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 370.41, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccc[nH]4)cc2)[C@@H]3C)n1
InChIKey: OGMWMUFWDKWDRP-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 17.26 nM (pChEMBL 7.760000228881836)
Descriptors: MW 405.49, ALogP 3.32, HBA 7, HBD 1, PSA 92.59, QED 0.56
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN(CC(=O)N1C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C1=O)C2
InChIKey: ADDDIJIWQWCYSH-JJFYIABZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 538.61, ALogP 2.85, HBA 10, HBD 0, PSA 118.88, QED 0.42
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ACEWMYWJBHGPDO-WEVVVXLNSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 2032 nM (pChEMBL 5.690000057220459)
Descriptors: MW 322.28, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: DHEWZNDOBOYRKX-XCVCLJGOSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 292.26, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)OCc3c(-c4ccccc4)no[n+]3[O-])nc2CCl)cc1
InChIKey: NZZJNZUGDOJCHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorometric assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.82, ALogP 2.52, HBA 9, HBD 0, PSA 133.77, QED 0.26
Compound (SMILES): CCCCN1C[C@@H]2CN(c3ccc4c(c3)[C@@H]3C[C@H]4CCN3C(=O)OCc3ccccc3)C[C@@H]2C1
InChIKey: UTEOZTZUNPDBQS-DFIMXKNXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.63, ALogP 5.43, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2ncc3c(C)cccn23)n1
InChIKey: LLBIZBRJHBUATH-PKNBQFBNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 557.7, ALogP 3.91, HBA 10, HBD 2, PSA 103.16, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1
InChIKey: KLJQZZXZCJQPKY-XBXARRHUSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 1366 nM (pChEMBL 5.869999885559082)
Descriptors: MW 312.24, ALogP 4.88, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): O=C(NCc1ccco1)C1Cc2c(F)cccc2CN1
InChIKey: AWTQFDUENULDGU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Competitive inhibition of C-terminal truncated Trypanosoma cruzi Tulahuen Cruzain using Z-FR-AMC as substrate by Michaelis-menten based analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 274.3, ALogP 1.75, HBA 3, HBD 2, PSA 54.27, QED 0.9
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)SC1=S
InChIKey: DWDXPEMUEQRBRK-FUDBJYBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.54, ALogP 6.36, HBA 4, HBD 1, PSA 57.61, QED 0.27
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)ccc4O)CC3=O)ccc21
InChIKey: URWZXIJRNZDZQM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.85, ALogP 4.59, HBA 5, HBD 1, PSA 79.2, QED 0.75
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)cc2)SC1=S
InChIKey: JWKVSIDOJRWUNT-IZILLXMLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 445.99, ALogP 5.85, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: BCUBLOQKCIYVDG-LFYBBSHMSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 489.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 334.34, ALogP 5.39, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4c(C)cccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QTMWELDUWVKIFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): O=C(Nc1ccc(/C=C2\SC(=O)N(C(=O)CN3CCn4c(nnc4C(F)(F)F)C3)C2=O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: RDZYFEVAERDXIL-IDUWFGFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 604.52, ALogP 2.74, HBA 12, HBD 4, PSA 178.19, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MJSDDOUMGAHLJG-XGRFJCJYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal his 6 tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1548.23
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ncc(S(=O)(=O)c5cccc(F)c5)cc34)cc2)CC1
InChIKey: AUVLOILCECJFFE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 494.55, ALogP 2.93, HBA 7, HBD 2, PSA 111.29, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(C)nccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FMLXGZSFXGIAIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32