lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(/C=C/c4ccccc4)cc3c2=O)cc1
InChIKey: YAFQLVVRTOWGQM-DBJUCQNNSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.53, ALogP 6.33, HBA 6, HBD 1, PSA 115.33, QED 0.15
Compound (SMILES): COC(=O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(OC)cc3c2=O)cc1
InChIKey: GFSBACWRDYBAJK-AWNIVKPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 457.44, ALogP 4.26, HBA 8, HBD 0, PSA 113.56, QED 0.24
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccs2)nc1
InChIKey: RIQDTIPATXJLMH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.43, ALogP 2.64, HBA 4, HBD 2, PSA 85.08, QED 0.72
Compound (SMILES): CN(C)CCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: ZJCVVCAESRPFCJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of human recombinant PHD1 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.36, ALogP 1.58, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: FRFHWXZBVUOLJY-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of human recombinant PHD1 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CN(C)CCCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: WWLPYEGNHQEHQU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of human recombinant PHD1 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 2.36, HBA 4, HBD 2, PSA 81.08, QED 0.31
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: BKCNFBWOOAHROL-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.49, ALogP 2.81, HBA 5, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): CCN1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCCN(C)C
InChIKey: ZNDQOACBIHODQO-HSZRJFAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.55, ALogP 3.54, HBA 5, HBD 2, PSA 73.49, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCOc1ccccc1
InChIKey: IDTXXTLDITWTDQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.31, ALogP 2.75, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)C(C#N)=C(C)N1
InChIKey: ZBHGJXVSUFQFPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.81, ALogP 4.19, HBA 4, HBD 1, PSA 62.12, QED 0.83
Compound (SMILES): COC(=O)C1=C(C(F)(F)F)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: PZBXDKKVRHRWOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.72, ALogP 3.95, HBA 4, HBD 1, PSA 62.12, QED 0.63
Compound (SMILES): COC(=O)C1=C(Cn2ccnc2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: VKOYHMBQGJRYAN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): COc1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: NCIFKAOZYHETRY-AWNIVKPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.44, ALogP 4.27, HBA 6, HBD 1, PSA 90.65, QED 0.49
Compound (SMILES): COC(=O)c1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: UEOQWFSGDDLBLM-AWNIVKPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.45, ALogP 4.05, HBA 7, HBD 1, PSA 107.72, QED 0.44
Compound (SMILES): CN(C)CCCCCCCCN(O)C(=O)CCC(=O)O.Cl
InChIKey: NZQQFCWUUPREEJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of human recombinant PHD1 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCN(C)CCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: VJNUIYKPYDEVGR-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of human recombinant PHD1 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.47, ALogP 3.14, HBA 4, HBD 2, PSA 81.08, QED 0.27
Compound (SMILES): COC(=O)C1=C(Cn2cccn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: DSSRNDXICGBGMR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): COC(=O)C1=C(Cn2cncn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: MSXMGTMTOVJLOZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 387.8, ALogP 2.68, HBA 7, HBD 1, PSA 92.83, QED 0.81
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)[C@H]1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-OAHLLOKOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CO[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
InChIKey: SSZMAARPGXYFMA-GOTSBHOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.25, HBA 5, HBD 1, PSA 85.92, QED 0.83
Compound (SMILES): CC(C)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIKey: VEZZBPBPTOZPBS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 486.42, ALogP 2.67, HBA 7, HBD 1, PSA 88.39, QED 0.6
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: YSVMSBUIPSPDLC-OVCLIPMQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.49, ALogP 4.98, HBA 5, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: SOLQZDHSHUHUKY-NTEUORMPSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 393.4, ALogP 4.13, HBA 5, HBD 1, PSA 95.98, QED 0.56
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: HKBCLLAGNDHRQB-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 434.4, ALogP 4.86, HBA 5, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1
InChIKey: IRXNZDLBTXVBDW-GVAUOCQISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His-tagged human LSD-1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate peroxidase-coupled assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.55, ALogP 3.39, HBA 4, HBD 3, PSA 93.45, QED 0.45
Compound (SMILES): C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: ICQVSZFWVUBYSI-VIFPVBQESA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of KAT2 in human prefrontal cortex homogenates
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.36, ALogP 0.79, HBA 7, HBD 2, PSA 101.03, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): Oc1ccc(-c2ccc(C(O)c3ccncc3)cc2)cc1
InChIKey: ABUNZHUAYBOXCN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 277.32, ALogP 3.54, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1
InChIKey: DFRORZVGCQQRJH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 260.34, ALogP 3.92, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIKey: WOLPGGGWZDXCNM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) assessed as inhibition of serotonin uptake
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: HURKLDLRCGKBKL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 302.38, ALogP 4.3, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Fc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: NDUUGOAGHNLAIZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 263.31, ALogP 4.48, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1
InChIKey: WBHQYBZRTAEHRR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF using histone H4 substrate by radioactive acetylation assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 340.46, ALogP 5.39, HBA 2, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(Br)cccc21
InChIKey: BEZKFNRZGGBEQX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 378.29, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccccc3)ccc21
InChIKey: FHOJGOWAGBEJGR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 375.49, ALogP 5.61, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(N)c3)ccc21
InChIKey: KDRRURQANSXWJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.5, ALogP 5.19, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIKey: MLWGDFBBAVXEAS-MDZDMXLPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.53, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(C#N)c3)ccc21
InChIKey: MUNUEDYKNGNTCT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.5, ALogP 5.48, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: ZOMJAFZISWWVMJ-VGOFMYFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QSLPWAOQMDEDBC-MDWZMJQESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)c1
InChIKey: XOBQVSZXUIREJU-JXMROGBWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JXEIUXCHCRAUMP-SRJRRBQKSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as dissociation of protein/single-stranded oligo(AGT)12 complex formation by fluorescence polarimetry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 2646.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: UDGZBBHEGKQNQU-JNVWVPGISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 2672.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: DAPJDQIJUHWVCP-LNCJGMMUSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2662.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: DHYHTDQJAKBYOW-JNVWVPGISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 2680.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: HHEJEJNXLAWPSZ-XNZAUPJISA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence polarimetry
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2722.19
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIP6
Assay: Displacement of [3H]-U69593 from calf cortex KOR receptor assessed as inhibition constant
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3c(C)noc3C)ccc21
InChIKey: HUMQXAQBYTVYGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 487.64, ALogP 6.16, HBA 5, HBD 1, PSA 77.13, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIKey: RYWCQJDEHXJHRI-XJMXIVSISA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin in human HL-60 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 862.92, ALogP 1.98, HBA 14, HBD 10, PSA 273.36, QED 0.06
Compound (SMILES): CN1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PLVZHOWVQHWPON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A expressed in CHOKI cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.59, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CN1CCN(c2cccc(N(Cc3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: PVAHGORZNPASFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A expressed in CHOKI cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.63, ALogP 4.99, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CC/C(=C\c1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BRSFJRDXVFLOMX-XNTDXEJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.39, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CN1CCN(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: VAEXXTRBLCNPTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in CHOKI cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 381.5, ALogP 3.39, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: VUQFQRNHGGYQGK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RQEBRILFCMJWAD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.55, ALogP 2.95, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: IC50 = 3136 nM (pChEMBL 5.5)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
InChIKey: UVVWQQKSNZLUQA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Agonist activity at nuclear orphan receptor Nur77 expressed in human BGC823 cells co-transfected with fused GAL4-LBD assessed as transactivation after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 322.4, ALogP 3.75, HBA 5, HBD 2, PSA 83.83, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: VSRXHPMNIVBYAT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 403.53, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AUMIZIKCBYPWJM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.61, ALogP 3.73, HBA 5, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: LYLOTRWTWRZUPT-KEVKATSASA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53611
Assay: Competitive type inhibition of RabGGTase (unknown origin) using varying Rab7 as substrate protein and fixed [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 582.63, ALogP 7.05, HBA 4, HBD 1, PSA 74.68, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: WUTIBZPSZGYSGD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
Measurement: Ki = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 431.58, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NADZGFHXOOQKNN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 467.64, ALogP 4.12, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: GNQMAWAOPDTCCX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.61, ALogP 4.96, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WEXLHWFGOZCTNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
Measurement: Ki <= 45 nM (pChEMBL 7.3470001220703125)
Descriptors: MW 481.66, ALogP 4.51, HBA 5, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1
InChIKey: HLCDNLNLQNYZTK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 555.85, ALogP 5.66, HBA 4, HBD 3, PSA 96.3, QED 0.11
Compound (SMILES): NC1=NC(c2cccs2)Nc2cccc(F)c21
InChIKey: OGKZGPSVQKXXOY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 247.3, ALogP 2.72, HBA 4, HBD 2, PSA 50.41, QED 0.81
Compound (SMILES): NC1=NC(CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c21
InChIKey: BOAUWUUBSXECNL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 320.3, ALogP 1.83, HBA 5, HBD 3, PSA 92.65, QED 0.8
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JJPXEFKUBDVJJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant Pim1 after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.89, ALogP 5.82, HBA 4, HBD 1, PSA 77.17, QED 0.29
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: RFONTQSPUOYGCX-YJBOKZPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse ICE
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 415.49, ALogP 1.96, HBA 4, HBD 4, PSA 128.36, QED 0.42
Compound (SMILES): CCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIKey: FWJRVGZWNDOOFH-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Cell-membrane dose response assay to identify antagonists of the Sphingosine 1-Phosphate receptor 1 (S1P1). (Class of assay: confirmatory) 
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 342.38, ALogP 2.64, HBA 3, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): NCc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
InChIKey: SFPCNWQWKOUNRT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.43, ALogP 2.05, HBA 5, HBD 3, PSA 96.74, QED 0.76
Compound (SMILES): CCN1c2cccc(F)c2C(N)=NC12CCN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: JKBCHMNUOBCRCN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.45, ALogP 2.88, HBA 5, HBD 1, PSA 85.72, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1
InChIKey: QINCZVSBLITNRD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 280.33, ALogP 1.82, HBA 4, HBD 2, PSA 91.8, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1
InChIKey: YQEYLCGMINXDBN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.76, ALogP 2.77, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: NCYNUGBKDQITPZ-FCQUAONHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.49, ALogP 5.16, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-BPQIPLTHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta 2 in human A431 cells adrenoceptor assessed as cAMP accumulation
Measurement: EC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-SZMVWBNQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-XPKDYRNWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): Cc1nc2ccccc2n1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: MJSGCNFYDWNMSU-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse ICE
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 416.48, ALogP 1.28, HBA 6, HBD 3, PSA 130.39, QED 0.47
Compound (SMILES): COc1ccc(C(=O)ONC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: MWMGBOYXKWUFNQ-QHCPKHFHSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00786
Assay: Binding affinity to cathepsin H in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 505.53, ALogP 2.54, HBA 7, HBD 3, PSA 132.06, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: JGWHILNNHLDARR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn S349C mutant in expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 290.33, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: FNFJNUTXQRGXER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 346.43, ALogP 4.8, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIKey: DNRUIQGATOOIFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C[C@H]1CN=C(N)c2sccc2O1
InChIKey: TUOXPJFCQDMQOX-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 182.25, ALogP 1.23, HBA 4, HBD 1, PSA 47.61, QED 0.66
Compound (SMILES): CCC[C@@H]1COc2ccsc2C(N)=N1
InChIKey: JIIBOYBTIWHZFJ-SSDOTTSWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 210.3, ALogP 2.01, HBA 4, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@H](COc2ccc3c(c2)CCNC3)COc2ccsc21
InChIKey: KNTMGBDWWPDXKH-CYBMUJFWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.43, ALogP 1.94, HBA 6, HBD 2, PSA 68.87, QED 0.9
Compound (SMILES): CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QQERLQWDENETQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as reduction in PGF2alpha production preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.55, ALogP 6.24, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cccc2ncccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: LOKHFJDMBXIUBG-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse ICE
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 413.47, ALogP 1.71, HBA 5, HBD 3, PSA 125.46, QED 0.48
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ZDNOFEXGJCMHBV-QFIPXVFZSA-N
Target: Cathepsin J (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63088
Assay: Binding affinity to cathepsin J in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 468.55, ALogP 3.49, HBA 6, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C
InChIKey: JEVSEWLAYFRUAI-NSOVKSMOSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00786
Assay: Binding affinity to cathepsin H in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 573.65, ALogP 2.33, HBA 7, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c1c(C)cccc1C
InChIKey: CBTUHYUJRKOQPI-DTXPUJKBSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00786
Assay: Binding affinity to cathepsin H in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 672.78, ALogP 1.96, HBA 8, HBD 7, PSA 212.8, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: YIBHNWMURVCPKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 366.42, ALogP 5.16, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)C)cc3)c2c1
InChIKey: BYQMDIJRGOGGRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 332.41, ALogP 4.62, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4ccccc4c3)c2c1
InChIKey: FHVUDXWQGAWJQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc4ccccc34)c2c1
InChIKey: KQICINWXQDDNKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCc3cccc4ccccc34)c2c1
InChIKey: OPNZCZSYINPPOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.41, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIKey: QEZUBDRQWSEEDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 318.38, ALogP 3.41, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: MMMUOKVULHGIGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by radioactive phosphotransfer assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 348.45, ALogP 5.02, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PKCJWAYWEDTWNN-ROUUACIJSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 548, ALogP 2.5, HBA 7, HBD 2, PSA 130.47, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63207
Assay: Binding affinity to rat factor 10a
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: IIBIFVJQAPYTPR-OALUTQOASA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 497.96, ALogP 3.56, HBA 6, HBD 2, PSA 96.33, QED 0.54
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PDKKUZJALFQAFX-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 513.91, ALogP 2.92, HBA 7, HBD 2, PSA 122.63, QED 0.54
Compound (SMILES): Nc1nc2cc(Cl)ccc2n1CCCO
InChIKey: NSMVCZCLMLZSOB-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 225.68, ALogP 1.65, HBA 4, HBD 2, PSA 64.07, QED 0.84
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: VFSUUTYAEQOIMW-YHBQERECSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at Smo in mouse NIH/3T3 cells transfected with Gli-dependent firefly luciferase reporter assessed as stimulation of Gli transcription factor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.07, ALogP 6.79, HBA 4, HBD 1, PSA 45.23, QED 0.32
Compound (SMILES): c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
InChIKey: FYBHCRQFSFYWPY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 520.64, ALogP 6.86, HBA 8, HBD 1, PSA 77.33, QED 0.26
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1cccs1
InChIKey: OSHCCAHIHYVBQE-SFHVURJKSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 580.88, ALogP 4.52, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): O=C(O)/C=C/c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIKey: IBSQBBOGPJGCFE-PJQLUOCWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human wild type ERbeta expressed in HEK293T cells co-expressing ERE assessed as inhibition of estradiol-induced transactivation by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.64, ALogP 6.47, HBA 6, HBD 2, PSA 87.07, QED 0.19