lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(CCCc1cccnc1)CC3
InChIKey: KJROJWRPNPSEGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 84 to 130
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 309.39, ALogP 3.69, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): Cl.c1ccc2nc(CCN3CCc4[nH]c5ccccc5c4C3)ccc2c1
InChIKey: COVQEVLSGZZLBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 238 to 401
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 327.43, ALogP 4.32, HBA 2, HBD 1, PSA 31.92, QED 0.61
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(CCc1cnccn1)CC3
InChIKey: DSLZPRNINBVMBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 296.35, ALogP 2.7, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(CCc1ccncc1)CC3
InChIKey: CYAQJBUCOCJWET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 39 to 274
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.36, ALogP 3.3, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): Cl.c1ccc(C2CN(CCCc3cccnc3)Cc3c2[nH]c2ccccc32)cc1
InChIKey: KZKMSRKPDRCPKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]-Spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 70 to 270
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.5, ALogP 5.14, HBA 2, HBD 1, PSA 31.92, QED 0.53
Compound (SMILES): Cl.c1ccc(C2CN(CCc3ccccn3)Cc3c2[nH]c2ccccc32)cc1
InChIKey: OBSBHPQSGXWILM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 220 to 3100
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.47, ALogP 4.75, HBA 2, HBD 1, PSA 31.92, QED 0.57
Compound (SMILES): Cl.Fc1ccc(C(CCCN2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc(F)cc2)cc1
InChIKey: DCUOXTIKDVMPFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 14 to 22
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.51, ALogP 6.56, HBA 1, HBD 1, PSA 19.03, QED 0.36
Compound (SMILES): Cl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCCCc2ccnc4ccccc24)CC3)cc1
InChIKey: PCEQMQDPMSLSFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 1 to 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 467.56, ALogP 6.84, HBA 3, HBD 0, PSA 21.06, QED 0.26
Compound (SMILES): Cl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccc4ccccc4n2)CC3)cc1
InChIKey: VBPLNPQUHMAASD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 0.7 to 1.5
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 439.51, ALogP 6.06, HBA 3, HBD 0, PSA 21.06, QED 0.34
Compound (SMILES): Cl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2cnccn2)CC3)cc1
InChIKey: OHEDKNPUDIGWQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 3 to 10
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.44, ALogP 4.3, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CN(CCCCc1ccncc1)CC3
InChIKey: VUPFUDAIVPDHMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]-Spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 26 to 263
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 339.87, ALogP 4.6, HBA 2, HBD 1, PSA 31.92, QED 0.69
Compound (SMILES): Cl.c1ccc(C2CN(CCCCc3ccncc3)Cc3c2[nH]c2ccccc32)cc1
InChIKey: BGYIMCBWMBYDFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 231 to 757
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 381.52, ALogP 5.53, HBA 2, HBD 1, PSA 31.92, QED 0.45
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CN(CCc1ccc2ccccc2n1)CC3
InChIKey: GCTQDSJQYQZLLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro Dopamine receptor D2 affinity by using [3H]spiperone as the radioligand in rat limbic system at 1 uM concentration of compound; value may range from 47 to 136
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 361.88, ALogP 4.97, HBA 2, HBD 1, PSA 31.92, QED 0.56
Compound (SMILES): Br.O=C1CCc2c(Cl)cccc2N1CCCN1CCN(c2cccc(O)c2)CC1
InChIKey: BIGUGWUMFKRQQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.92, ALogP 3.54, HBA 4, HBD 1, PSA 47.02, QED 0.83
Compound (SMILES): CN1CCN(c2cnc3cc(Cl)ccc3n2)CC1.Cl
InChIKey: XSPITUBXSBDWTH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 262.74, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.79
Compound (SMILES): Cl.c1ccc2c(c1)CCCC21CCN(CC2CCCO2)CC1
InChIKey: LEHXPAIAWVCSLV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 285.43, ALogP 3.54, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: SGMOLUFNPODVSC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.44, ALogP 4.46, HBA 3, HBD 0, PSA 46.38, QED 0.61
Compound (SMILES): Cl.c1coc(CN2CCC3(CCCc4ccccc43)CC2)c1
InChIKey: NFEUZLGCMGOCPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 281.4, ALogP 4.15, HBA 2, HBD 0, PSA 16.38, QED 0.82
Compound (SMILES): Cl.c1csc(CN2CCC3(CCCc4ccccc43)CC2)c1
InChIKey: HPJDCEAEYDLSIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 297.47, ALogP 4.62, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.Clc1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: YQGQXEFSJWPDEO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 325.88, ALogP 5.21, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): C=CCCN1CCC2(CCCc3ccccc32)CC1.Cl
InChIKey: XWESUYAGFUNKDL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 255.41, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C=CCN1CCC2(CCCc3ccccc32)CC1.Cl
InChIKey: FNIAFSQUONYKSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 241.38, ALogP 3.54, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)CCCC21CCN(Cc2ccccc2)CC1.Cl
InChIKey: CUSXDVCETJRIGS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 305.46, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cl.c1ccc2c(c1)CCC21CCN(CC2CCCCC2)CC1
InChIKey: URMPWQJMIKXFKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 283.46, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cl.c1ccc2c(c1)CCCC21CCN(CC2CCCCC2)CC1
InChIKey: ULYDEXBBOVOQAV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 297.49, ALogP 4.94, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCCCN1CCC2(CCCc3ccccc32)CC1.Cl
InChIKey: BHXXNJNGYHNEFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 285.48, ALogP 4.94, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1.Cl
InChIKey: KWJDQZGRQVXJCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 321.46, ALogP 4.57, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1.Cl
InChIKey: ZMRZZOFQAGWUFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 305.47, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cl.c1ccc(CN2CCC3(CCc4ccccc43)CC2)nc1
InChIKey: XLMZGUMWYAZBSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 278.4, ALogP 3.56, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cl.c1ccc2c(c1)CCC21CCN(CC2CCCO2)CC1
InChIKey: RVIFPJQMINLDME-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 271.4, ALogP 3.15, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1.Cl
InChIKey: CUDOWHJBLASKIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 291.44, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cl.Clc1ccc2c(c1)CCCC21CCN(Cc2ccccc2)CC1
InChIKey: HXBHROITUSUTAA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 325.88, ALogP 5.21, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cl.c1ccc2c(c1)CCCC21CCN(CC2CC2)CC1
InChIKey: YBHWILOFNHVLGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 255.41, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.c1ccc(CCN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: DWIPKFDFIKXPGW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.46, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCCN1CCC2(CCCCc3ccccc32)CC1.Cl
InChIKey: WFYRNCCBBNKHAO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 271.45, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.c1ccc(CN2CCC3(CCCCc4ccccc43)CC2)cc1
InChIKey: FMARQVDJUJYIJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 305.47, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C1(CCC2)CCN(Cc2ccccc2)CC1.Cl
InChIKey: WDKOTWKEGXPGIL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 321.46, ALogP 4.57, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1
InChIKey: XQBRDVAYQUCUCM-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): COCCc1ccc(OC[C@H](O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-CQSZACIVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): CN(C)C(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)c2ccccc12
InChIKey: BCJDUCIYACZTNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.81, ALogP 3.67, HBA 5, HBD 0, PSA 58.44, QED 0.64
Compound (SMILES): Cc1ccn2c(NC(=O)c3ccccc3)c(-c3cccs3)nc2c1
InChIKey: OVFLFOQKWYSFNY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.42, ALogP 4.62, HBA 4, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CC(C)(C)CC2=O
InChIKey: JSNSUHXPKBLWLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 337.43, ALogP 2.29, HBA 6, HBD 1, PSA 86.25, QED 0.89
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)oc3ccccc32)cc1OC
InChIKey: MNEBYNXWXUUFOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.38, ALogP 1.97, HBA 6, HBD 1, PSA 82.7, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1
InChIKey: OFQKYTNYSALRBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.97, ALogP 3.22, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): COCCn1c(C)cc2c(c1=O)C(c1ccccc1F)C(C#N)=C(N)O2
InChIKey: IIGVZLSLUPATRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 355.37, ALogP 2.16, HBA 6, HBD 1, PSA 90.27, QED 0.91
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C
InChIKey: VDEFVSPDRMOQOC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.91, ALogP 4.16, HBA 7, HBD 1, PSA 102.95, QED 0.34
Compound (SMILES): CN1c2ccccc2Oc2c(c(=O)n(C)c(=O)n2C)C1c1cccc([N+](=O)[O-])c1
InChIKey: WNKLFGGVQNYKHG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.39, ALogP 2.32, HBA 8, HBD 0, PSA 99.61, QED 0.49
Compound (SMILES): CC(C)OCCCNC(=O)C1CC(=O)N(C2CCCCCCC2)C1
InChIKey: GQSXZUOIZUCTFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.49, ALogP 2.88, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1
InChIKey: FBYNFYLBUJKVHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.55, ALogP 2.87, HBA 6, HBD 2, PSA 91.4, QED 0.7
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSCC(=O)O
InChIKey: QGJUJIDZQZNDEO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.33, ALogP 1.78, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): N#Cc1c(Cl)cccc1-n1ccnc1
InChIKey: YHOLVZHNEDDOJS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 203.63, ALogP 2.4, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CCOCCN1CCC(OC(C)=O)C(C)C1.Cl
InChIKey: QZVVRVDIRFJEMT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 229.32, ALogP 1.3, HBA 4, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): CC(C)CNS(=O)(=O)c1cc(C(=O)N2CC(C)OC(C)C2)c(Cl)cc1Cl
InChIKey: MMMQAEUZHNVUFW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.36, ALogP 3.18, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CP(=O)(Nc1ccc(Cl)cc1)Oc1ccc(F)cc1
InChIKey: QLWLIVYJIZZTTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.67, ALogP 4.79, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc[nH]1
InChIKey: YYZCEOGYVYXDPC-BJMVGYQFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate
Measurement: IC50 = 4148 nM (pChEMBL 5.380000114440918)
Descriptors: MW 182.25, ALogP 0.57, HBA 2, HBD 3, PSA 66.2, QED 0.36
Compound (SMILES): CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1
InChIKey: UVWDJWHHYXEIOQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.59, ALogP 4.41, HBA 8, HBD 1, PSA 80.66, QED 0.46
Compound (SMILES): Fc1cccc(NC(S)=NCCCN2CCOCC2)c1
InChIKey: TYVZZPGZFPNNQT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 297.4, ALogP 2.25, HBA 3, HBD 2, PSA 36.86, QED 0.38
Compound (SMILES): Cc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1
InChIKey: ZYMGZPLQRLNOFM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.38, ALogP 1.9, HBA 6, HBD 0, PSA 67.44, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCC(CO)C1
InChIKey: ZCDRQYKJHGUFPT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.33, ALogP 1.22, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CC1=C(C#N)C(NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N1
InChIKey: DZGVEAFTMVOTLF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.3, ALogP 1.91, HBA 3, HBD 2, PSA 81.99, QED 0.82
Compound (SMILES): CCN(C(=O)Cn1c(=O)oc2ccccc21)c1cccc(C(F)(F)F)c1
InChIKey: GVABIHQYNIHCKP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.32, ALogP 3.67, HBA 4, HBD 0, PSA 55.45, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3nnc(SCC(N)=O)s3)nc2c1
InChIKey: OAKXTJNUYRDGDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.51, ALogP 2.03, HBA 8, HBD 3, PSA 126.65, QED 0.41
Compound (SMILES): O=C(NNc1cccc(Cl)n1)Nc1ccccc1Cl
InChIKey: WUEOWHUDHODOPT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.15, ALogP 3.54, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1cccc(F)c1
InChIKey: WUECSVLCCZMVSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.28, ALogP 3.63, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cnccn2)n1
InChIKey: SYSJWYPCBXZOIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.41, ALogP 1.3, HBA 8, HBD 2, PSA 127.58, QED 0.68
Compound (SMILES): O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1
InChIKey: URYXDIPIAUBIBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.97, ALogP 2.7, HBA 6, HBD 1, PSA 84.25, QED 0.6
Compound (SMILES): CC(=O)Nc1c(C)nn(-c2ccc(C)c(C)c2)c1C
InChIKey: PPIYTOBGOMPZTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.34, ALogP 3.06, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIKey: MSDDZGUEXWKANF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.59, ALogP 3.34, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1
InChIKey: YQLIYMJQFOUPJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.38, ALogP 2.35, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: VTNQGJWQDGOEIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.37, ALogP 2.26, HBA 4, HBD 2, PSA 79.78, QED 0.52
Compound (SMILES): CCCCN1C(=O)C(NC(=O)c2cccnc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIKey: PASJYBVNXNIECN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.44, ALogP 3.4, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21
InChIKey: SPAGKXAUUQFSEQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 326.35, ALogP 3.02, HBA 5, HBD 1, PSA 73.47, QED 0.76
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)CC1
InChIKey: HELQBULJEYEPSM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.59, ALogP 1.52, HBA 5, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): O=C1CC(=O)C(n2cncn2)C(c2cccc(Cl)c2)C1
InChIKey: WHGBDAHDHNDIEO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.72, ALogP 2.19, HBA 5, HBD 0, PSA 64.85, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)C1COc2ccccc2O1
InChIKey: NIIZZBGGPNIYNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.29, ALogP 1.54, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCNC(=Nc1ccc(Cl)cc1)c1cccnc1
InChIKey: CKXPFLFSWWFUER-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.74, ALogP 3.42, HBA 2, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Cc1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)cc1C
InChIKey: IXCGAGJWRZHKGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 438.52, ALogP 5.45, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1
InChIKey: VRZXJGJTTAAZRH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.49, ALogP 4.12, HBA 6, HBD 0, PSA 52.83, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(COc2ccc(F)cc2Cl)NC(=O)NC1c1cc(C)ccc1C
InChIKey: ZWJGFHOKMUWIOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.88, ALogP 4.35, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): CC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: NICLPSLDDJHRCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.39, ALogP 3.11, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: FWLAAIWMKJZWHP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.51, ALogP 0.94, HBA 8, HBD 2, PSA 128.5, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC)C(C)C)c1
InChIKey: SHYXSILPGWMAGV-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.55, ALogP 0.47, HBA 7, HBD 3, PSA 150.98, QED 0.42
Compound (SMILES): O=C(NCC1CCCO1)c1nn2c(c1Cl)NC(c1ccc(F)cc1)CC2C(F)(F)F
InChIKey: DBRZLZGTFINYHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.83, ALogP 4.24, HBA 5, HBD 2, PSA 68.18, QED 0.69
Compound (SMILES): NC(=O)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: JXNFFQCBYTWASS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.4, ALogP 1.87, HBA 7, HBD 2, PSA 116.04, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIKey: RYQFULUTYVUREJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.43, ALogP 1.24, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CC(C)(O)c1cn(-c2nonc2N)nn1
InChIKey: CXZZGGPNAGYJHU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.2, ALogP -0.54, HBA 8, HBD 2, PSA 115.88, QED 0.68
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)cc1
InChIKey: SGTOLWIGTXNQIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.44, ALogP 3.54, HBA 6, HBD 1, PSA 90.29, QED 0.65
Compound (SMILES): CC1CCC(C(=O)NC(C(=O)N2CCC(N3CCCCC3)CC2)C(C)C)CC1
InChIKey: UZHXZIXQZACHRL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.6, ALogP 3.43, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1
InChIKey: KYRGRLBASAZZSZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.47, ALogP 2.91, HBA 6, HBD 2, PSA 71.42, QED 0.75
Compound (SMILES): CONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: OAEANLUBKWZQSG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.21, ALogP 2.86, HBA 4, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1)NCc1ccccc1
InChIKey: XEELDMMGIZPHEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.61, ALogP 3.68, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIKey: SCEJZQBPMAYKEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.39, ALogP 2.2, HBA 6, HBD 0, PSA 66.12, QED 0.81
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(CC(=O)O)c1ccc(OC(C)C)cc1
InChIKey: VOEPGIKGVNVMFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.45, ALogP 4.38, HBA 5, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccc2OC)c1
InChIKey: SFOROUDOGODPBP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.45, ALogP 5.09, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CCCCNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O
InChIKey: PSNDCKFGFBMPCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 329.4, ALogP 1.69, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: PYUCKKYNWRPHDN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.4, ALogP 4.1, HBA 3, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(C)cc2c1O
InChIKey: AKBJMLWAUZEZSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.28, ALogP 2.73, HBA 4, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCCCOC(C)C)C(=O)C(C)O2
InChIKey: YTVAHKXWZFSUCL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.44, ALogP 2.43, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): CCCSc1nnc2n(N)c(=O)c3ccccc3n12
InChIKey: FHXAIQTWIMJIAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.34, ALogP 1.26, HBA 7, HBD 1, PSA 78.21, QED 0.57
Compound (SMILES): [O-][S+](Cc1ccccc1)CC(O)(c1ccccc1)c1ccccc1
InChIKey: YYBQGBXESZEJMS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.46, ALogP 3.87, HBA 2, HBD 1, PSA 43.29, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIKey: NFSAPDZIUOMVPD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.41, ALogP 3.46, HBA 4, HBD 2, PSA 88.41, QED 0.62