lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)CCCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: KFZJOVJKBOQMNB-GIOIUPFBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 836.99, ALogP 2.65, HBA 9, HBD 9, PSA 278.46, QED 0.07
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1CCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)CC1
InChIKey: HPSCLHCEPQQJNB-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.69, ALogP 4.84, HBA 5, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): O=C(O)C1CCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)CC1
InChIKey: BDMKWKGKWYADLX-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 589.68, ALogP 5.39, HBA 5, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCC(=O)O)c(Cl)c1Cl
InChIKey: BODOXPRBLCFXNR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.38, ALogP 5.57, HBA 3, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2N2CCCC2)c(C(F)(F)F)c1
InChIKey: GVXLMTNNCFPRBM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 531.64, ALogP 5.69, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: RGGBJXQQHOWVSH-ZWKOTPCHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.38, ALogP 3.25, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MTNHVRVNPHORLA-STQMWFEESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 322.39, ALogP 0.72, HBA 4, HBD 2, PSA 86.71, QED 0.83
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: UAVIHQLKZTWNIO-STQMWFEESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 338.38, ALogP 0.43, HBA 5, HBD 3, PSA 106.94, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IPARCMMQODDIFE-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 612.68, ALogP 2.69, HBA 7, HBD 6, PSA 200.23, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)CCCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: KFZJOVJKBOQMNB-GIOIUPFBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 836.99, ALogP 2.65, HBA 9, HBD 9, PSA 278.46, QED 0.07
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCC(=O)O)c(Cl)c1Cl
InChIKey: BODOXPRBLCFXNR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.38, ALogP 5.57, HBA 3, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: RGGBJXQQHOWVSH-ZWKOTPCHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 511.38, ALogP 3.25, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MTNHVRVNPHORLA-STQMWFEESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay
Measurement: IC50 = 35250 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.39, ALogP 0.72, HBA 4, HBD 2, PSA 86.71, QED 0.83
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 adhesion to JY cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): O=C1Nc2ncc(Br)cc2/C1=C/c1cccc(Oc2ccccc2)c1
InChIKey: ZAQPJTWHEWHPNC-ZDLGFXPLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.24, ALogP 5.13, HBA 3, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc21
InChIKey: RJBBKRZRJMHITR-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha1-beta1 adhesion using K562 cells expressing alpha-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5-beta1 adhesion to K562 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1O
InChIKey: RIJBDOXTEPVDPJ-APSNUPSMSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 502.16, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 adhesion to human citreated platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-receptor kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-receptor kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1CCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)CC1
InChIKey: HPSCLHCEPQQJNB-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.69, ALogP 4.84, HBA 5, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): O=C(O)C1CCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)CC1
InChIKey: BDMKWKGKWYADLX-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 589.68, ALogP 5.39, HBA 5, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCC(=O)O)c(Cl)c1Cl
InChIKey: BODOXPRBLCFXNR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.38, ALogP 5.57, HBA 3, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2N2CCCC2)c(C(F)(F)F)c1
InChIKey: GVXLMTNNCFPRBM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 531.64, ALogP 5.69, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCC(=O)O)c(Cl)c1Cl
InChIKey: BODOXPRBLCFXNR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.38, ALogP 5.57, HBA 3, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C1Nc2ncc(Br)cc2/C1=C/c1cccc(Oc2ccccc2)c1
InChIKey: ZAQPJTWHEWHPNC-ZDLGFXPLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.24, ALogP 5.13, HBA 3, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc21
InChIKey: RJBBKRZRJMHITR-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1O
InChIKey: RIJBDOXTEPVDPJ-APSNUPSMSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 502.16, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: JIYRSPUMGRIYBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with V108I (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate v
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.35, ALogP 5.62, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): CC1=CC(C)(C)Nc2ccccc21
InChIKey: ZNRLMGFXSPUZNR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 173.26, ALogP 3.29, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey: QJCQJXOEXKINTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.36, ALogP 3.44, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [3H]DTG to sigma receptor in Guinea pig brain membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: IIRZCWUQUBSIPF-XZNUVMSOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 60 mins by scintillation spectroscopy analysis
Measurement: EC50 = 422.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.79, QED 0.48
Compound (SMILES): O=C1C=C2C(=CCOC2O)O1
InChIKey: ZRWPUFFVAOMMNM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 154.12, ALogP -0.3, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: RYENLSMHLCNXJT-CYXFISRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cell membranes incubated for 60 mins
Measurement: Ki = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 414.5, ALogP 2.79, HBA 7, HBD 1, PSA 80.59, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: QTBFXTDVGVUEJQ-KPKJPENVSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7149 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.38, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity to human recombinant TRPV1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Nc1sccc1C(=O)c1ccccc1
InChIKey: VXIMIQNIBMDZCM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 203.27, ALogP 2.56, HBA 3, HBD 1, PSA 43.09, QED 0.76
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
InChIKey: OIWCGKHLZPNFSY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid receptor delta 1 binding site
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 261.36, ALogP 2.35, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: BAEJBRCYKACTAA-WGUOAFTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligand
Measurement: Ki = 0.0871 nM (pChEMBL 10.0600004196167)
Descriptors: MW 414.5, ALogP 2.87, HBA 7, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): C[N+]1(C)C2CCC1CC1(C2)OC(=O)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JZSYDTXBIMSNGM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic receptor (M2) in Rat Heart
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.46, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NMLUOJBSAYAYEM-QALMDFCDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of dextromethorphan O-demethylation using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by UPLC-MS/MS analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.48, ALogP 3.82, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-QVRQZEMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor in guinea pig brain membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 5 mins by chromatographic analysis
Measurement: IC50 = 34.45 nM (pChEMBL 7.460000038146973)
Descriptors: MW 305.29, ALogP 1.78, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: NAVAGRCBXRSPTH-QNDCKANFSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Effective concentration required for evoking response in HEK293 cell
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KXVTWKUIWACPEZ-RITPCOANSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 189.21, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Ligand-dependent recruitment of steroid receptor co-activator 1 (SRC1) to Liver X receptor-alpha
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at human LXRbeta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-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 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: OFAIGZWCDGNZGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was measured against dopamine (D2) receptor in rat using [3H]spiperone as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NCCCCN=C(N)N
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 130.19, ALogP -1, HBA 2, HBD 3, PSA 90.42, QED 0.26
Compound (SMILES): Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: JIYRSPUMGRIYBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with V179D (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.35, ALogP 5.62, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey: QJCQJXOEXKINTC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.36, ALogP 3.44, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by liquid scintillation analyzer
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIKey: HTMNINCXKXABOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: GNKDKYIHGQKHHM-RJKLHVOGSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Binding affinity to Ghrelin in human serum expressed in HEK293T cells using NanoLuc as substrate measured after 1 hr by bioluminescence based microplate reader assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 3370.92
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: IIRZCWUQUBSIPF-XZNUVMSOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 60 mins by scintillation spectroscopy analysis
Measurement: EC50 = 857.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.79, QED 0.48
Compound (SMILES): O=C1C=C2C(=CCOC2O)O1
InChIKey: ZRWPUFFVAOMMNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.12, ALogP -0.3, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: RYENLSMHLCNXJT-CYXFISRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells assessed as stimulation of cAMP accumulation incubated for 10 mins by HTRF assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 414.5, ALogP 2.79, HBA 7, HBD 1, PSA 80.59, QED 0.45
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity to rat TRPV1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
InChIKey: OIWCGKHLZPNFSY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.36, ALogP 2.35, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: BAEJBRCYKACTAA-WGUOAFTMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor delta 1 using [3H]DPDPE as radioligand
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.5, ALogP 2.87, HBA 7, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): C[N+]1(C)C2CCC1CC1(C2)OC(=O)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JZSYDTXBIMSNGM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic receptor (M3) in Rat Submaxillary Gland
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.46, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-QVRQZEMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in rat RBL cell membranes incubated for 60 mins
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.29, ALogP 1.78, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: NAVAGRCBXRSPTH-QNDCKANFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Effective concentration against human GluR6 expressed in HEK293 cells
Measurement: EC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in LXR alpha-Gal4 receptor gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49