lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): OCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GZHZMFFLSDMMTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 2.49, HBA 5, HBD 2, PSA 70.93, QED 0.7
Compound (SMILES): CNc1cc(-c2cc3cnccc3c(NCCCO)n2)ccn1
InChIKey: WZOQKGRFRIFIEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.53, HBA 6, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GVSRILDMSGVJTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Clc1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GAEKZIARZJRZTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.8, ALogP 2.75, HBA 5, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: CLMUJDJFMCAVDV-XNTDXEJSSA-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 368.39, ALogP 4.25, HBA 4, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: FJNDONBFGMVFMC-OVCLIPMQSA-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: ZZOJKBVNKSLMJV-NTEUORMPSA-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: YAGOGGKRKVPLQS-NTCAYCPXSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: KFRHIFMJBBRWCK-XCVCLJGOSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)c1
InChIKey: YORHQLZAHABKTK-RMKNXTFCSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): Cc1nc2nc(C(=O)N3CCCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BULFOJDUFCMBCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.3, ALogP 3.71, HBA 5, HBD 1, PSA 76.52, QED 0.72
Compound (SMILES): Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MNRQGIJBOGTUFQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 420.3, ALogP 2.94, HBA 6, HBD 1, PSA 85.75, QED 0.7
Compound (SMILES): Cc1nc2nc(C(=O)NC3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MKQAIAUZISXSET-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 434.33, ALogP 3.38, HBA 6, HBD 2, PSA 94.54, QED 0.66
Compound (SMILES): Cc1nc2nc(C(=O)NC3CCN(C(C)C)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: ORIQRARKZNLBOY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 475.42, ALogP 4.07, HBA 6, HBD 2, PSA 88.55, QED 0.58
Compound (SMILES): Cn1cc(Cl)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: QUDDUNFBOHGRTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Macaca mulatta
UniProt: P50128
Assay: Binding affinity to monkey 5HT2A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 364.81, ALogP 1.85, HBA 5, HBD 0, PSA 58.44, QED 0.78
Compound (SMILES): FCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: YCXKREHMDGDOCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 2281 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.45, ALogP 4.1, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): CCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: CZPHWPDUDLEVFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 2977 nM (pChEMBL 5.53000020980835)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: YVFOUXAUJUJYKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: GWBXCMYQCTUKHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 5122 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: PHIMDBFVULXZSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 6005 nM (pChEMBL 5.21999979019165)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1
InChIKey: DIZACSOTRSXCHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as HDAC5 neuclear export
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 388.52, ALogP 3.85, HBA 6, HBD 2, PSA 65.97, QED 0.71
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: XNWDRALEEPGBHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 380.5, ALogP 2.4, HBA 6, HBD 3, PSA 96.17, QED 0.74
Compound (SMILES): NC(=O)c1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1
InChIKey: MTXHXAFTVABHOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.45, ALogP 2.4, HBA 6, HBD 3, PSA 96.17, QED 0.63
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCOCC3)c2)nc(N2CCNCC2)c1
InChIKey: YKWMQNUCOUUHQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 1.24, HBA 7, HBD 3, PSA 105.4, QED 0.71
Compound (SMILES): CC(C)Nc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1
InChIKey: KKMZQQWZVBKDFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 340.43, ALogP 1.47, HBA 6, HBD 3, PSA 96.17, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: MSHQFDKNDZQDDH-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 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: JEMKIWNHLLSANA-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 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccccc3c2=O)cc1
InChIKey: MDOFFYPSLKIDGH-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: ZZPBFUMULMNIMG-CCEZHUSRSA-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 399.41, ALogP 4.47, HBA 6, HBD 0, PSA 87.26, QED 0.36
Compound (SMILES): Cc1nc2nc(C(=O)NCCN3CCCCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: RTQKTWYQOVSVLC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 461.4, ALogP 3.69, HBA 6, HBD 2, PSA 88.55, QED 0.58
Compound (SMILES): Cc1nc2nc(C(=O)N3CCNC(=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: KRTKHGSZOGTURQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 433.3, ALogP 2.04, HBA 6, HBD 2, PSA 105.62, QED 0.66
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: XVKWLASBXAWEPG-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.35, ALogP 3.72, HBA 6, HBD 1, PSA 85.75, QED 0.64
Compound (SMILES): Cc1nc2nc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BYPUTAKAOUIYHF-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 497.41, ALogP 2.23, HBA 7, HBD 2, PSA 122.69, QED 0.56
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: DQDILNDNGZRYFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.34, ALogP 2.67, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1ccccc1
InChIKey: ZNQDXDRNOWMSCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 303.37, ALogP 3.06, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): FCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: LYTRMOLMTBLUAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.45, ALogP 4.1, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): CCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: YLTFHKSBGVTTMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: SNNROGFAGCOBBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): Cn1ccc(Nc2cc(-c3cc(C(N)=O)cc(N4CCNCC4)n3)ccn2)n1
InChIKey: HCMOZLPTNMKKAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.44, ALogP 1.13, HBA 8, HBD 3, PSA 113.99, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccnc(Nc3ccccc3Cl)c2)nc(N2CCNCC2)c1
InChIKey: VDRJYOAEHZMFEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 408.89, ALogP 3.05, HBA 6, HBD 3, PSA 96.17, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCC3)c2)nc(N2CCNCC2)c1
InChIKey: LRYNHRWGDADZKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.47, ALogP 2.01, HBA 6, HBD 3, PSA 96.17, QED 0.75
Compound (SMILES): CCNc1cc(-c2cc(C(N)=O)cc(N3CCNCC3)n2)ccn1
InChIKey: VBWZGQKYVCFADL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.4, ALogP 1.08, HBA 6, HBD 3, PSA 96.17, QED 0.76
Compound (SMILES): N#Cc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: VJHWVSYYFZRUEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 362.48, ALogP 3.17, HBA 6, HBD 2, PSA 76.87, QED 0.87
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc(O)c3)nc3ccccc3c2=O)cc1
InChIKey: QJWWXLYAPVWUPJ-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: DGOCKOKJMVHYDQ-XNTDXEJSSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: WCGHOVBNFXEYNJ-NTEUORMPSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: HMGAUNPDAMDQHH-NTCAYCPXSA-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 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.O=C(O)C(F)(F)F
InChIKey: KDQQKKGHZKKJPD-NSLUPJTDSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase catalytic domain expressed in HEK293 cells after 20 mins
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 556.69, ALogP 0.33, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: IMQIBRYLMRBDJM-RFPXDPOKSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase catalytic domain expressed in HEK293 cells after 20 mins
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 578.14, ALogP 1.16, HBA 6, HBD 6, PSA 183.5, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: CAUGICSHOVSDFW-QGLFPKSOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase catalytic domain expressed in HEK293 cells after 20 mins
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 553.73, ALogP 3.04, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: CRHRPKSTHUFKST-OUPRKWGVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase catalytic domain expressed in HEK293 cells after 20 mins
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 575.18, ALogP 3.86, HBA 5, HBD 3, PSA 121.6, QED 0.38
Compound (SMILES): Cc1nc2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: QZDNMCJSIHSMDY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 497.41, ALogP 2.19, HBA 7, HBD 1, PSA 113.9, QED 0.59
Compound (SMILES): Cc1nc2nc(C(=O)N(C)CCS(C)(=O)=O)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: GFMFEAABVSLIHJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.38, ALogP 2.59, HBA 7, HBD 1, PSA 110.66, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)n(C)n1
InChIKey: BVKYXWNXHBSXKO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 444.33, ALogP 3.76, HBA 7, HBD 2, PSA 103.13, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)n1
InChIKey: OWMXEZHWICQIBU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 447.35, ALogP 4.49, HBA 7, HBD 2, PSA 98.2, QED 0.48
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): N#Cc1cc(C#N)c(N2CCCCC2)nc1Cl
InChIKey: QJSPMUBXWAPFAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non competitive inhibition of Electrophorus electricus AChE by Lineweaver-Burke plot analysis
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 246.7, ALogP 2.47, HBA 4, HBD 0, PSA 63.71, QED 0.71
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl
InChIKey: UQDSHTUMDVKJES-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.87, ALogP 5.08, HBA 4, HBD 1, PSA 76.69, QED 0.78
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: BHHDBWXURVOBCU-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.9, ALogP 5.09, HBA 5, HBD 1, PSA 85.92, QED 0.72
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1
InChIKey: HXYGELZVZAPWID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.43, ALogP 3.17, HBA 6, HBD 2, PSA 76.87, QED 0.75
Compound (SMILES): Cn1ccc(Nc2cc(-c3cc(C#N)cc(N4CCNCC4)n3)ccn2)n1
InChIKey: ZVKJUDYDWABBFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 360.43, ALogP 1.9, HBA 8, HBD 2, PSA 94.69, QED 0.73
Compound (SMILES): c1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)cc(NC2CCCCC2)n1
InChIKey: IHAKCSKGCPKKPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.53, ALogP 3.69, HBA 6, HBD 3, PSA 81.76, QED 0.6
Compound (SMILES): c1cc(-c2cc(-c3cc[nH]n3)cc(N3CCNCC3)n2)cc(NC2CCCCC2)n1
InChIKey: ZIATUPKJNZVSLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.53, ALogP 3.69, HBA 6, HBD 3, PSA 81.76, QED 0.6
Compound (SMILES): CC(C)Nc1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)ccn1
InChIKey: VWVQWSIGDZWPIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 363.47, ALogP 2.76, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: UEFQOMDIKWXOOK-NYYWCZLTSA-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 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc(Cl)ccc3c2=O)cc1
InChIKey: YQEZAHMBNWQPGT-NYYWCZLTSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3c(Cl)cccc3c2=O)cc1
InChIKey: XXCWMDYAHBZBNA-KPKJPENVSA-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 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): Cc1nc2nc(C(=O)NCc3ncco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: HGJBPTYSVMUIKF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.28, ALogP 3.39, HBA 7, HBD 2, PSA 111.34, QED 0.5
Compound (SMILES): Cc1nc2nc(C(=O)N3COCC3(C)C)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: OQFFZYFZRBISJN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 434.33, ALogP 3.68, HBA 6, HBD 1, PSA 85.75, QED 0.68
Compound (SMILES): Cc1nc2nc(C(=O)Nc3ccn(C)n3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DXRCXIFJMBZDLA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 430.3, ALogP 3.46, HBA 7, HBD 2, PSA 103.13, QED 0.52
Compound (SMILES): Cc1nc2nc(C(=O)Nc3ccon3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: HCRFDODCKQUINX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.26, ALogP 3.71, HBA 7, HBD 2, PSA 111.34, QED 0.52
Compound (SMILES): Cc1nc2nc(C(=O)N(C)Cc3cccnc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: VTXMFBVROQUZNI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.35, ALogP 4.14, HBA 6, HBD 1, PSA 89.41, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2
InChIKey: JPIZMTCZKMZLDC-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 435.53, ALogP 2.68, HBA 6, HBD 3, PSA 91.51, QED 0.5
Compound (SMILES): CCOc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: JGKCAKXTJGJFBV-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.93, ALogP 5.48, HBA 5, HBD 1, PSA 85.92, QED 0.65
Compound (SMILES): CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: BBTDOQATPTVBOJ-PGMHBOJBSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by radiometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.61, ALogP 4.32, HBA 6, HBD 3, PSA 134.43, QED 0.29
Compound (SMILES): c1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)cc(NC2CCOCC2)n1
InChIKey: ZYRFDYUCAPSAAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.51, ALogP 2.53, HBA 7, HBD 3, PSA 90.99, QED 0.6
Compound (SMILES): NC(=O)c1cc(N[C@@H]2CCNC2)nc(-c2ccnc(NC3CCCCC3)c2)c1
InChIKey: WXGCJNLWHYWDFU-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.5, ALogP 2.76, HBA 6, HBD 4, PSA 104.96, QED 0.61
Compound (SMILES): NC(=O)c1cc(N[C@H]2CCNC2)nc(-c2ccnc(NC3CCCCC3)c2)c1
InChIKey: WXGCJNLWHYWDFU-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.5, ALogP 2.76, HBA 6, HBD 4, PSA 104.96, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIKey: SFSGIDJMRRLJFG-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.52, ALogP 2.79, HBA 6, HBD 3, PSA 96.17, QED 0.72
Compound (SMILES): C[C@H]1CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIKey: SFSGIDJMRRLJFG-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.52, ALogP 2.79, HBA 6, HBD 3, PSA 96.17, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(F)cc3c2=O)cc1
InChIKey: QGGFOIODGFERBM-NYYWCZLTSA-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 431.38, ALogP 4.3, HBA 6, HBD 1, PSA 115.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(Br)cc3c2=O)cc1
InChIKey: ASHQLYIIPSCOCR-NYYWCZLTSA-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 492.29, ALogP 4.93, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): CCn1nccc1NC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: RREWXFWIJFLGBI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 444.33, ALogP 3.94, HBA 7, HBD 2, PSA 103.13, QED 0.49
Compound (SMILES): Cc1nc2nc(C(=O)Nc3ccnn3C)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: ZSANYRQZXIRJRH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 430.3, ALogP 3.46, HBA 7, HBD 2, PSA 103.13, QED 0.52
Compound (SMILES): Cc1nc2nc(C(=O)NCc3cccs3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: SGEZVWVVAANXJG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 446.36, ALogP 4.46, HBA 6, HBD 2, PSA 85.31, QED 0.47
Compound (SMILES): Cc1nc2nc(C(=O)N(C)CCc3ccccn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: IIGXQPFTWGSNDP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 469.38, ALogP 4.18, HBA 6, HBD 1, PSA 89.41, QED 0.46
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCCC(N)C2)c1
InChIKey: WMFOYAZROOMVDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 2.91, HBA 6, HBD 3, PSA 110.16, QED 0.72
Compound (SMILES): CN1CCN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIKey: NVHXHWFKRHCFCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.52, ALogP 2.74, HBA 6, HBD 2, PSA 87.38, QED 0.81
Compound (SMILES): NCC1CCN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIKey: PNZJIQBIMCZAKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 3, PSA 110.16, QED 0.68
Compound (SMILES): CC1(C)CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIKey: LTWPQYSXDJCNBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 3.18, HBA 6, HBD 3, PSA 96.17, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)cc1
InChIKey: DKRKUZQTJLPPTN-NYYWCZLTSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): Cc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: TYUCUCMQIPGMAW-WUXMJOGZSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.42, ALogP 4.47, HBA 6, HBD 1, PSA 115.33, QED 0.37
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: GNLVJIICVWDSNI-LFYBBSHMSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of GluN2D receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): Cc1nc2nc(C(=O)N(C)Cc3ccncc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: HDHQMFMRHMYKAS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 455.35, ALogP 4.14, HBA 6, HBD 1, PSA 89.41, QED 0.49
Compound (SMILES): Cc1nc2nc(C(=O)NCc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: LIYWUYXZEMBQEH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 430.3, ALogP 3.99, HBA 6, HBD 2, PSA 98.45, QED 0.5
Compound (SMILES): Cc1nc2nc(C(=O)Nc3nc(-c4cccnc4)cs3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: LLQGTCNVKSGYQG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 510.41, ALogP 5.24, HBA 8, HBD 2, PSA 111.09, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CCN(C)CC1)NC2
InChIKey: GFWDPXHTWJXOEI-RUZDIDTESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.59, ALogP 3.46, HBA 6, HBD 3, PSA 91.51, QED 0.48
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIKey: XNULRSOGWPFPBL-REWPJTCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor
Measurement: IC50 > 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.91, ALogP 5.26, HBA 4, HBD 1, PSA 76.69, QED 0.74
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: VMUAYDSPKYLLJV-XLNRJJMWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by radiometric method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 518.64, ALogP 4.32, HBA 5, HBD 3, PSA 111.37, QED 0.38
Compound (SMILES): FC(F)(F)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: CNLCKMDXRXVYMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.47, ALogP 4.32, HBA 5, HBD 2, PSA 53.08, QED 0.79
Compound (SMILES): FC(F)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: VAVGLCQDZFLPHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export
Measurement: EC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 387.48, ALogP 4.24, HBA 5, HBD 2, PSA 53.08, QED 0.8
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(O)cc3c2=O)cc1
InChIKey: PMBXHIPVWSZYMJ-NYYWCZLTSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat recombinant GLuR1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 429.39, ALogP 3.87, HBA 7, HBD 2, PSA 135.56, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cc3c2=O)cc1
InChIKey: KGHVTRAMVPYKQZ-CXUHLZMHSA-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 489.49, ALogP 5.83, HBA 6, HBD 1, PSA 115.33, QED 0.24
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc4ccccc4cc3c2=O)cc1
InChIKey: ZEEHOJSQWZGUDC-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.45, ALogP 5.32, HBA 6, HBD 1, PSA 115.33, QED 0.21
Compound (SMILES): Cc1nc2nc(C(=O)NCCc3c[nH]cn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BXRCSZPNYWMUNQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 444.33, ALogP 3.17, HBA 6, HBD 3, PSA 113.99, QED 0.42
Compound (SMILES): Cc1cccc(CNCC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)n1
InChIKey: KWLWWMALNGTAQY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 469.38, ALogP 4.15, HBA 7, HBD 2, PSA 98.2, QED 0.39
Compound (SMILES): Cc1nc2nc(C(=O)NCCc3cccnc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: LODNLIGCRDVPHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 455.35, ALogP 3.84, HBA 6, HBD 2, PSA 98.2, QED 0.46
Compound (SMILES): Cc1nc2nc(C(=O)NCCc3ccccn3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: JGJABGSOYWQCSC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 455.35, ALogP 3.84, HBA 6, HBD 2, PSA 98.2, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: HIBGPRWWCKCJIN-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.75, ALogP 3.41, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): CCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIKey: RNQOQGINTAOCKX-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.82, ALogP 4.05, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): CC(C)c1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: RSEIKVGGJZGPNC-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 455.47, ALogP 5.29, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): CCCc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: IDZNQQYUSYPESR-RIYZIHGNSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.47, ALogP 5.12, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): Cc1nc2nc(C(=O)NCCc3ccncc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: APAWICYFJOXVSI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 455.35, ALogP 3.84, HBA 6, HBD 2, PSA 98.2, QED 0.46
Compound (SMILES): CC(=O)N(O)CCC(=O)O
InChIKey: LHKANXXRMMZCKB-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 147.13, ALogP -0.3, HBA 3, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): Nc1n[nH]c(N2CCN(CCOc3ccc(Br)cc3)CC2)n1
InChIKey: GGFPYJPCWQIIKE-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6755 nM (pChEMBL 5.170000076293945)
Descriptors: MW 367.25, ALogP 1.35, HBA 6, HBD 2, PSA 83.3, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1
InChIKey: ZAXKSLQZANTESC-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of acidic mammalian chitinase after 60 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 306.41, ALogP 3.19, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIKey: BUUOLGKPFRELSS-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.84, ALogP 4.44, HBA 4, HBD 1, PSA 62.12, QED 0.8
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1
InChIKey: MHNSKVYWFDVXHV-GMAHTHKFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 385.47, ALogP 4.6, HBA 4, HBD 1, PSA 76.69, QED 0.84
Compound (SMILES): NS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1
InChIKey: URWBEJZZFHZFJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 241.23, ALogP -0.38, HBA 5, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: DSSZDNBKKXDICA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 241.23, ALogP -0.38, HBA 5, HBD 1, PSA 113.13, QED 0.72