lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)ccc1NS(C)(=O)=O
InChIKey: VWBZRYYMWZMKLF-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.38, ALogP 3.25, HBA 5, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)c1
InChIKey: JBMYYJHKNSMSBI-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: QLRJEVFZKALGGN-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 568.48, ALogP 4.76, HBA 7, HBD 2, PSA 122.01, QED 0.23
Compound (SMILES): CC(=O)Oc1ccccc1CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: ICGMXFMKPZAOOG-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 581.52, ALogP 4.77, HBA 7, HBD 2, PSA 105.17, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccn2)cc1
InChIKey: FLRJZLPYUIALNM-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 524.47, ALogP 4.24, HBA 6, HBD 2, PSA 91.76, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccnc2)cc1
InChIKey: NYLLWWYSSORDHQ-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 524.47, ALogP 4.24, HBA 6, HBD 2, PSA 91.76, QED 0.37
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NCCNC)c21
InChIKey: RIIYKHQJSKRYKG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.35, ALogP 0.03, HBA 9, HBD 3, PSA 136.78, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-MRVPVSSYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCNCC3)c21
InChIKey: CUAJADFGIOFJQT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.36, ALogP 0.13, HBA 9, HBD 2, PSA 127.99, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCCNC3)c21
InChIKey: GRMVBDUZCLNCGD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.39, ALogP 0.57, HBA 9, HBD 3, PSA 136.78, QED 0.62
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(OCC3CCNCC3)c21
InChIKey: FIFFDYNJQGROBO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 343.39, ALogP 1.46, HBA 9, HBD 2, PSA 116.91, QED 0.71
Compound (SMILES): OC(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: ICESJPMAGXLVST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 439.4, ALogP 6.21, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): CS(=O)(=O)Oc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIKey: SAUWQAUYYQRKAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 535.71, ALogP 4.69, HBA 6, HBD 1, PSA 78.95, QED 0.27
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1
InChIKey: JVGOJMPFDKELFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 501.69, ALogP 4.15, HBA 6, HBD 1, PSA 78.95, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1
InChIKey: NQNRCHXTCUMIPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 489.64, ALogP 3.03, HBA 7, HBD 1, PSA 88.18, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(C)CC3)nc3ccccc23)c(OC)c1
InChIKey: MPJIOZBXWSKSNV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 379.46, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.73
Compound (SMILES): CN1CCN(c2cc(-c3cccc(C#N)c3)nc(N)n2)CC1
InChIKey: ZRSUWQHOTHZOIU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 294.36, ALogP 1.35, HBA 6, HBD 1, PSA 82.07, QED 0.9
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3C#N)nc(N)n2)CC1
InChIKey: DPVCCUZXFVMHGO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.36, ALogP 1.35, HBA 6, HBD 1, PSA 82.07, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: WSIMGVDWHZEOAI-PREJHDKISA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 462.46, ALogP -2.77, HBA 8, HBD 8, PSA 245.45, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: FJPPEXQVQYMTNX-YVNDNENWSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 447.45, ALogP -3.76, HBA 8, HBD 8, PSA 251.24, QED 0.13
Compound (SMILES): CNC1CN(c2nc(N)nc3c2CCCc2ccccc2-3)C1
InChIKey: ZXPVZPKWXXNARI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 295.39, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCc1ccc(F)cc1-2
InChIKey: ZKRHBPHZPPNOHI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.38, ALogP 1.76, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCCC2c1ccccc1
InChIKey: LTSQOGQDXSXTPV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 323.44, ALogP 2.33, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2Cc2ccccc2-3)C1
InChIKey: PTDHIIWRLMCNKG-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 281.36, ALogP 1.43, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(Br)nc2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: MAGNLAOYHNLIFZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.2, ALogP 4.79, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): O=C(NCC1CCN(CCC2CC2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: LHSIQZPMBJMORH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.31, ALogP 4.24, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(CC(C)(C)C)N1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: WBLJCYSHRXEKLJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.38, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCC(C)C(C)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: LQGKZOUJIJEIKU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 385.38, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)(O)CCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: AYUNNFKIGORBHC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 373.32, ALogP 3.6, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: JVHZYELJAMTTHN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.35, ALogP 3.35, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CC(C)(C)OCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: AUXPOHZROHFDGA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.35, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC(C)(C)CCN1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
InChIKey: HQZBFDAIHIKVRO-CXAGYDPISA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)(C)CCN1CC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
InChIKey: HQZBFDAIHIKVRO-SUMWQHHRSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIKey: ZOZCBLGQKDOWFZ-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 514.69, ALogP 4.76, HBA 4, HBD 3, PSA 56.4, QED 0.41
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: GQUWGYPVJACEKV-VISXPRAWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 267.31, ALogP -0.16, HBA 8, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(F)c3)ncnc21
InChIKey: YDNYUMZDXCVVRT-AXAPSJFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 361.4, ALogP 1.54, HBA 8, HBD 3, PSA 96.09, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: CGABCYQENPATFM-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 495.43, ALogP 4.37, HBA 5, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2cocc21)C(=O)O
InChIKey: CAXDSUJFJPXUEH-YFKPBYRVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.19, ALogP -1.31, HBA 6, HBD 3, PSA 131.32, QED 0.61
Compound (SMILES): O=C1N=C(NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1
InChIKey: AGSFDUNAXNWTSJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.47, ALogP 3.07, HBA 3, HBD 2, PSA 56.73, QED 0.89
Compound (SMILES): CC(C)(C)CCN1C(=O)N=C(NC2CCCCC2)C12CCN(Cc1ccccc1)CC2
InChIKey: HNYSIWRIRKAQPU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.63, ALogP 5.21, HBA 3, HBD 1, PSA 47.94, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2nccs2)cc1
InChIKey: PEOOSIUFRFKSNU-SFHVURJKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 530.5, ALogP 4.31, HBA 7, HBD 2, PSA 91.76, QED 0.36
Compound (SMILES): COC1Cc2sccc2C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: MIDVFMBEYNBGIQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 335.51, ALogP 4.16, HBA 4, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COC1Cc2sccc2C2(CCN(CCC(C)C)CC2)O1
InChIKey: HVNLHKYTEKRJPK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 309.48, ALogP 3.63, HBA 4, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COC1Cc2sccc2C2(CCNCC2)O1
InChIKey: LRATXVSWKPLTBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 239.34, ALogP 1.87, HBA 4, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COC1Cc2sccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IFOJZDCZRVEFLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 357.52, ALogP 4.22, HBA 4, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): COC1Cc2sccc2C2(CCN(CCCCc3ccccc3)CC2)O1
InChIKey: ZPZLQTRNWNNBTL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 371.55, ALogP 4.61, HBA 4, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCNCC3)c21
InChIKey: LXUZPJDXRCSLIZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 356.39, ALogP 0.57, HBA 9, HBD 3, PSA 136.78, QED 0.62
Compound (SMILES): CN(CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1)CC(O)CO
InChIKey: RWKFWKPIQLFUQP-OQBIKMBDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 487.35, ALogP 2.24, HBA 7, HBD 4, PSA 106.42, QED 0.27
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1CO[C@H](c2ccccc2)CO1
InChIKey: FBLWRLZXMWQVMJ-XLIONFOSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CO[C@@H](c2ccccc2)CO1
InChIKey: UWNHCVXSZHPSOC-YLJYHZDGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CO[C@H](c2ccccc2)CO1
InChIKey: UWNHCVXSZHPSOC-XLIONFOSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): c1ccc(OCCNC[C@@H]2COC[C@@H](c3ccccc3)O2)cc1
InChIKey: ZUVHIOFWBBSJDZ-MOPGFXCFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): c1ccc(OCCNC[C@@H]2COC[C@H](c3ccccc3)O2)cc1
InChIKey: ZUVHIOFWBBSJDZ-RTBURBONSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nncc2cc(-c3c(C)ccc4c(NC5CC5)noc34)ccc12
InChIKey: PQVHRPXGPBDRRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.49, ALogP 6.3, HBA 5, HBD 1, PSA 63.84, QED 0.38
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: BQZUAHKGFIUDFA-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 415.5, ALogP 4.55, HBA 7, HBD 1, PSA 76.31, QED 0.52
Compound (SMILES): Cc1ccc2c(N)nsc2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: ZVSBBBUKPZBFMP-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.5, ALogP 4.02, HBA 7, HBD 1, PSA 77.16, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: MNEXDVSJIUQQRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(NCCN3CCOCC3)nncc2c1
InChIKey: XNOPUGWJDVUCJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: UOKROXDYAHCUKB-IRCOFANPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 379.15, ALogP 2.29, HBA 7, HBD 1, PSA 109.16, QED 0.63
Compound (SMILES): CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: RMUIRACCZOGQBC-LXTVHRRPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.33, ALogP 1.01, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CN1CCN(c2cc(-c3ccc4ccccc4c3)nc(N)n2)CC1
InChIKey: FVLWYTOUDBDGFK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 319.41, ALogP 2.63, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: FMGDUGJTFOCWHU-NIXJXNPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 409.44, ALogP 2.7, HBA 6, HBD 1, PSA 83.09, QED 0.58
Compound (SMILES): CCCCCCc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1
InChIKey: VYFBZKSIVDUXHA-ZFFYZDHPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.56, ALogP 4.43, HBA 6, HBD 1, PSA 83.09, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: KOTODFHYMWRZSO-PQZWGWRUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.44, ALogP 2.41, HBA 7, HBD 2, PSA 103.32, QED 0.54
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: FBIUXJHRENXOOS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 438.46, ALogP 5.6, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: FTRIEQIYYMJWDS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.35, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2cccc(Cl)c2)CC1
InChIKey: DGCIYURXAGZZSS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.91, ALogP 4.22, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2cncc(Br)c2)CC1
InChIKey: GSFIKAIQXNMAJQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 382.35, ALogP 3.72, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2cc(C(F)(F)F)n[nH]2)CC1
InChIKey: IHKCRLRMFOLNLH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.42, ALogP 3.31, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIKey: CKXSTCOOOXXOLA-AXAPSJFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.86, ALogP 2.06, HBA 8, HBD 3, PSA 96.09, QED 0.64
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Br)c3)ncnc21
InChIKey: YPCLFHBYRDLMJY-AXAPSJFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.31, ALogP 2.17, HBA 8, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: IDVXTFYPPUNLDO-AXAPSJFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.31, ALogP 2.01, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): O=C1N=C(NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1Cc1ccccc1
InChIKey: WYOZUUUAVPMXIT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.6, ALogP 4.98, HBA 3, HBD 1, PSA 47.94, QED 0.73
Compound (SMILES): O=C1N=C(NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1
InChIKey: PLPAEWRELXZNRK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.56, ALogP 5.12, HBA 3, HBD 1, PSA 47.94, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)N=C(NC3CCCCC3)C23CCN(Cc2ccccc2)CC3)cc1
InChIKey: FPDCVNHEKYJTLH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.62, ALogP 4.94, HBA 4, HBD 2, PSA 77.04, QED 0.64
Compound (SMILES): COc1ccc(CN2CCC3(CC2)OC(OC)Cc2sccc23)cc1
InChIKey: ZMPHVAHCGKMKJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 359.49, ALogP 3.79, HBA 5, HBD 0, PSA 30.93, QED 0.83
Compound (SMILES): COC1Cc2sccc2C2(CCN(Cc3ccc(F)cc3)CC2)O1
InChIKey: HMUZHWZEQUYOQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 347.46, ALogP 3.92, HBA 4, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COC1Cc2sccc2C2(CCN(Cc3cccs3)CC2)O1
InChIKey: ORJHMTAOZUCXLX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.49, ALogP 3.85, HBA 5, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COC1Cc2sccc2C2(CCN(CC=C(C)C)CC2)O1
InChIKey: AOCHGAMNUIJVHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 307.46, ALogP 3.55, HBA 4, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCCCN1CCC2(CC1)OC(OC)Cc1sccc12
InChIKey: MIIHWHGJESZIPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 295.45, ALogP 3.38, HBA 4, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCCN1CCC2(CC1)OC(OC)Cc1sccc12
InChIKey: JVKKJHIXRIZNIE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 309.48, ALogP 3.77, HBA 4, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1
InChIKey: HUDVRTTVWXVPMO-HLDOLBPXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 526.44, ALogP 3.22, HBA 7, HBD 2, PSA 78.43, QED 0.33
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCOCCO)CC1
InChIKey: WFQCEVIDLOLEDG-UOLJZGQOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 556.46, ALogP 2.59, HBA 8, HBD 3, PSA 98.66, QED 0.25
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC[C@@H](c2ccccc2)O1
InChIKey: QZFPTSHPKIDPDG-XLIONFOSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC[C@H](c2ccccc2)O1
InChIKey: QZFPTSHPKIDPDG-YLJYHZDGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COC[C@@H](c2ccccc2)O1
InChIKey: GEQVVCLGCINCDF-XLIONFOSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COC[C@H](c2ccccc2)O1
InChIKey: GEQVVCLGCINCDF-YLJYHZDGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): c1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: BQBVUOHGBBXQLG-XMMPIXPASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2nncc3cc(-c4c(C)ccc5c(NC6CC6)noc45)ccc23)[C@@H](C)C1
InChIKey: WMURFNLBNNBFQO-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 456.55, ALogP 4.38, HBA 7, HBD 1, PSA 87.39, QED 0.49
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(NC(C)C)nncc2c1
InChIKey: DYSGCGRDHIJLBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 373.46, ALogP 5.14, HBA 6, HBD 2, PSA 75.87, QED 0.5
Compound (SMILES): CCNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12
InChIKey: KBVAYGZXOAZDKK-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 403.49, ALogP 4.4, HBA 7, HBD 1, PSA 76.31, QED 0.54
Compound (SMILES): CNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12
InChIKey: RXQPWAXTLUQACC-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 389.46, ALogP 4.01, HBA 7, HBD 1, PSA 76.31, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOCC3)nncc2c1
InChIKey: OZELIFLDRWQKKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 388.47, ALogP 3.33, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: OYVCLLCTQUHVCE-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 402.5, ALogP 3.72, HBA 5, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2ccc3c(N4CCOCC4)nncc3c2)c1
InChIKey: KNLFQURAVAITLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 374.44, ALogP 3.03, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C)nncc2c1
InChIKey: PRMZAUJLQXIACS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 361.45, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): CCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: FDUDHTXZERVRTN-OCVGTWLNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 335.36, ALogP 1.4, HBA 6, HBD 1, PSA 83.09, QED 0.82
Compound (SMILES): CCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: CFMVNQSTYPRCII-CYGHRXIMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.41, ALogP 2.18, HBA 6, HBD 1, PSA 83.09, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C1CC1
InChIKey: FEYSXVBUKKSWGH-QKPAOTATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 347.37, ALogP 1.4, HBA 6, HBD 1, PSA 83.09, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C1CCCC1
InChIKey: UPLFPBDRBGHRQW-XMTFNYHQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.42, ALogP 2.18, HBA 6, HBD 1, PSA 83.09, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)OS(=O)(=O)C(F)(F)F
InChIKey: WOSIHMSPFKVEAI-UMSGYPCISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 455.36, ALogP 1.45, HBA 9, HBD 1, PSA 126.46, QED 0.4
Compound (SMILES): CNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1
InChIKey: XVQSZSYQBPAKTI-YVECIDJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 307.3, ALogP 0.73, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CCC(C)NC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1
InChIKey: PEHJQBISUGKFJH-IXCHPVQKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 349.38, ALogP 1.9, HBA 6, HBD 1, PSA 83.09, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIKey: LYJZFQNPWOVWIJ-YVECIDJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 279.29, ALogP 0.44, HBA 5, HBD 2, PSA 77.02, QED 0.84
Compound (SMILES): CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C
InChIKey: IOIMDJXKIMCMIG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 342.36, ALogP 3.21, HBA 3, HBD 4, PSA 91.49, QED 0.45
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: NWKDHMOLGIJQDW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.31, ALogP 5.65, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NCC1CCN(Cc2cccnc2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: QKADADIWQKAXHT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 7613 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.3, ALogP 4.03, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)C2(c3ccc(F)cc3)CCCCC2)CC1
InChIKey: MAMUSVZGQPEVAS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 402.6, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)Cc2ccc(C(C)(C)C)cc2)CC1
InChIKey: OMPIDZKVPWOYTK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.6, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: YFAQEUSUZYCIKL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 385.34, ALogP 4.05, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)C(O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: AOZIWWIJQOHWMS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.35, ALogP 3.84, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): CC(C)(C)C(F)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: TYEIFASWDOAMRJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)N1CCC2(CC1)CC(c1ccccc1)c1ccccc1O2
InChIKey: RYIVBMOXQBHRDY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.02, ALogP 5.62, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): c1ccc(C2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: WCWLMTUPFMIZFY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.38, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: NPIOYRIZNLPLDH-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.77, ALogP 2.91, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cl.O=C(Cn1ccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BOCVFOQNPUSEIG-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO1 in rat spleen microsomal fraction assessed as carbon monoxide production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.34, ALogP 2.67, HBA 3, HBD 0, PSA 34.89, QED 0.82
Compound (SMILES): Cl.O=C(CCc1ccc(Br)cc1)Cn1cncn1
InChIKey: STYVNYPZZPRRRU-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO1 in rat spleen microsomal fraction assessed as carbon monoxide production
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 294.15, ALogP 2.24, HBA 4, HBD 0, PSA 47.78, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GFIJHVGFTSZYNN-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.38, ALogP 3.33, HBA 5, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: XXZLVJMAUMGPGX-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.41, ALogP 3.72, HBA 5, HBD 3, PSA 87.66, QED 0.42