lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: FTRDSYLIWZRYMR-OAXZOYPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5cccc(O)c5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: MOYUSPFIZGSIFO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5O)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: XDPGTKZCXIUYTQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1OC
InChIKey: PWHGDVUYVPECPZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 538.73, ALogP 6.28, HBA 4, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc6c(c5)OCO6)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: NFVWPZJBRDAYII-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 522.69, ALogP 5.99, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1C
InChIKey: UYSKQJRXYUOGNB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 522.73, ALogP 6.58, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c(C)c1
InChIKey: DQBZWFHJDGWRNU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 522.73, ALogP 6.58, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)ccc2c1
InChIKey: YIYFILGSLZRBRB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 482.67, ALogP 5.76, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc5ccccc5c4)cc3C1(C)CCN2CC1CC1
InChIKey: AZNDFKDZAYQQPA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 452.64, ALogP 5.75, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: XREFQBQBSMEQOG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1
InChIKey: JWRIEQXHORQLBO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc(CCNC(=O)c2ccc3c(c2)C2(C)CCN(CC4CC4)C(C3)C2C)cc1
InChIKey: GGAPOKLXWIOMRA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CCOc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: BJLACMXLNVBWES-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 522.73, ALogP 6.66, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: XFOARTFWCZZTDK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1
InChIKey: XFGAMXRGEXNRGE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(CCNC(=O)c2ccc3c(c2)C2(C)CCN(CC4CC4)C(C3)C2C)cc1
InChIKey: IATVSUKLTYITSF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CCS(=O)(=O)N1c2ccccc2CC[C@H]1C(=O)Nc1cccc(Cl)c1
InChIKey: YATYGNBNNBRVQP-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.88, ALogP 3.45, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(Nc1cccc(Cl)c1)[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccccc1F
InChIKey: IAEHCQDRNLEWLL-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 444.92, ALogP 4.63, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): Cn1cnc(S(=O)(=O)N2c3ccccc3CCC2C(=O)Nc2cccc(Cl)c2)c1
InChIKey: BWLZWMAQNQUSKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.92, ALogP 3.22, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): CS(=O)(=O)N1c2ccccc2CCC1C(=O)Nc1ccccn1
InChIKey: RLLOWFINTIUPOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 331.4, ALogP 1.8, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCC1CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: SWDFZDHXQCXDGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  298 nM (pChEMBL 6.526000022888184)
Descriptors: MW 384.81, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(C#Cc2cccc(F)c2)cc1)N1CCOCC1
InChIKey: DIYDPHCIBOZKIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 345.4, ALogP 2.25, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: LTXVFBURTKNLCW-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 3.58, HBA 5, HBD 0, PSA 76.3, QED 0.66
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1Cl
InChIKey: ALGXISBPUKJBRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 338.82, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(F)cn1)c1ccccc1Cl
InChIKey: KPHJUFCWUSAJKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccnc1F)c1ccccc1Cl
InChIKey: VSSMHCBMBYWYSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(F)nc1)c1ccccc1Cl
InChIKey: VEWWGCZVLGOMRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): CC(C(=O)Nc1cccc(Cl)c1)N(c1ccccc1Cl)S(C)(=O)=O
InChIKey: ZPCRJPDDEZIKRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.29, ALogP 3.79, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCC(C(=O)Nc1cccc(Cl)c1)N(c1ccccc1Cl)S(C)(=O)=O
InChIKey: YZSQLLJRMXUHCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 401.32, ALogP 4.18, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCCC(C(=O)Nc1cccc(Cl)c1)N(c1ccccc1Cl)S(C)(=O)=O
InChIKey: UVPAFACFFSFLHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.34, ALogP 4.57, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CS(=O)(=O)N1c2ccccc2CCC1C(=O)Nc1cccc(Cl)c1
InChIKey: RCDWAEAZTLYVHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.85, ALogP 3.06, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)C1CCC1
InChIKey: FAPBWZUNGKHHJO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.43, ALogP 5.02, HBA 5, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): N#Cc1ccc(OC[C@@H](O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: KOACYGPEOVSJCA-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4- (methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.37, ALogP 3.86, HBA 5, HBD 2, PSA 68.52, QED 0.66
Compound (SMILES): O[C@@H](CNC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)COc1ccc2ncsc2c1
InChIKey: MNXRFTOYSSFEST-KRWDZBQOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4- (methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.43, ALogP 4.6, HBA 6, HBD 2, PSA 57.62, QED 0.51
Compound (SMILES): N#Cc1cccc(OC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: ZOYPHDPQFYRSLG-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 421.32, ALogP 4.15, HBA 5, HBD 1, PSA 65.72, QED 0.73
Compound (SMILES): N#Cc1cccc(OCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: AMQPWRCXJRAWTN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 405.33, ALogP 5.18, HBA 4, HBD 0, PSA 45.49, QED 0.6
Compound (SMILES): COc1cccc(SC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: VDFDTTRCUDMUDX-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.41, ALogP 5, HBA 5, HBD 1, PSA 41.93, QED 0.58
Compound (SMILES): N#Cc1cccc(S(=O)(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: RHDOFWFMSRHNFN-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.41, ALogP 3.05, HBA 6, HBD 2, PSA 102.66, QED 0.6
Compound (SMILES): N#Cc1cccc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: PXQMPHKMJWQPRD-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.35, ALogP 3.5, HBA 5, HBD 2, PSA 85.59, QED 0.68
Compound (SMILES): N#Cc1cccc(OC[C@@H](O)CCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: IKNJHFAJDYZLNM-KRWDZBQOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 435.35, ALogP 4.54, HBA 5, HBD 1, PSA 65.72, QED 0.66
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cn2cc(F)ccc2n1
InChIKey: PCRWWFINVOSHRN-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.36, ALogP 3.41, HBA 6, HBD 2, PSA 79.1, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)s1
InChIKey: AJUWTQZJBKWQNV-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 507.46, ALogP 3.09, HBA 7, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): COc1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ccc1N
InChIKey: GPRHHSZIXIDKDN-OAHLLOKOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4- (methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.38, ALogP 3.22, HBA 6, HBD 3, PSA 97.05, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIKey: JMGBVGDZPLNFAE-OAHLLOKOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4- (methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.43, ALogP 3.03, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c2ccccc12
InChIKey: RGQXJYRGDMABLT-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.37, ALogP 3.5, HBA 5, HBD 3, PSA 90.48, QED 0.5
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12
InChIKey: DIXSEWSBXAEKKY-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 462.38, ALogP 4.11, HBA 4, HBD 3, PSA 77.59, QED 0.49
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc12
InChIKey: XBJQRDCFABQBGT-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 491.38, ALogP 2.86, HBA 6, HBD 3, PSA 107.55, QED 0.47
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)n1c(=O)[nH]c2ccccc21
InChIKey: CLQMFOOMFPNKNA-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.36, ALogP 3.1, HBA 6, HBD 3, PSA 99.59, QED 0.5
Compound (SMILES): CN(C[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)C(=O)c1c[nH]c(=O)c2ccccc12
InChIKey: WBCSOAILRDZMDJ-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.41, ALogP 3.81, HBA 5, HBD 2, PSA 85.87, QED 0.51
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12
InChIKey: MAWNODXTLNGOAA-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.39, ALogP 3.47, HBA 5, HBD 3, PSA 94.66, QED 0.47
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnnc2ccccc12
InChIKey: KOUMCBHTVFDPSI-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in recombinant CHOK1 cells after 1 hr
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 475.38, ALogP 3.57, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): N#Cc1cccc(OC[C@@H](O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: DPJWTHMHDTUYEX-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4- (methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 434.37, ALogP 3.86, HBA 5, HBD 2, PSA 68.52, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)NCC(O)CNC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: KXSMUDWNWWFRRE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4- (methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.48, ALogP 2.74, HBA 6, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(C)nc2n1-c1cccc(N)c1
InChIKey: TVVAITVLFFSACG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 477.54, ALogP 3.06, HBA 8, HBD 1, PSA 121.35, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cn(CCO)ccc1=O
InChIKey: YMYLEXPDGRKLFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 218.23, ALogP -1.51, HBA 5, HBD 2, PSA 102.39, QED 0.64
Compound (SMILES): N#CCCCn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: RFGDMYPNEFIGLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 241.27, ALogP -0.2, HBA 5, HBD 1, PSA 105.95, QED 0.74
Compound (SMILES): CCOC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: LHHTYFITEFMGTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 260.27, ALogP -0.94, HBA 6, HBD 1, PSA 108.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC2CC2)ccc1=O
InChIKey: IGODEUMNQYPPKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 228.27, ALogP -0.09, HBA 4, HBD 1, PSA 82.16, QED 0.78
Compound (SMILES): Cc1noc(C)c1Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: GHNSCOXWAUFVMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 283.31, ALogP 0.15, HBA 6, HBD 1, PSA 108.19, QED 0.86
Compound (SMILES): CN(C)c1nc(N)nc(Cn2ccc(=O)c(S(N)(=O)=O)c2)n1
InChIKey: JCOFIUVPVSRKNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.35, ALogP -1.62, HBA 9, HBD 2, PSA 150.09, QED 0.68
Compound (SMILES): CCN(c1ccccc1)c1nc(N)nc(Cn2ccc(=O)c(S(N)(=O)=O)c2)n1
InChIKey: NGGQKRQODMBDMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 401.45, ALogP 0.47, HBA 9, HBD 2, PSA 150.09, QED 0.6
Compound (SMILES): Nc1nc(Cn2ccc(=O)c(S(N)(=O)=O)c2)nc(N2CCOCC2)n1
InChIKey: HOIDXXTXDQMYMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 367.39, ALogP -1.85, HBA 10, HBD 2, PSA 159.32, QED 0.63
Compound (SMILES): CC1=NN(c2nc(N)nc(Cn3ccc(=O)c(S(N)(=O)=O)c3)n2)CC1
InChIKey: LXEHXZLUSQKTJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.39, ALogP -1.1, HBA 10, HBD 2, PSA 162.45, QED 0.69
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HFVORKQMCNYFND-UJUZIFHISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by fluorescence polarization assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1188.61
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: MBVUNZINNSVFPJ-WPOAXHDQSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by fluorescence polarization assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1202.63
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: VMUKZTRCWGVBDU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR-8 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.45, ALogP 3.07, HBA 7, HBD 2, PSA 103.26, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCC1(O)C[N+](C)(C)CC(CC(=O)[O-])O1
InChIKey: SPDGRWIGMIHIAC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat CPT1A using [3H]carnitine by radiometric assay
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 399.62, ALogP 3.77, HBA 4, HBD 1, PSA 69.59, QED 0.32
Compound (SMILES): O=C([O-])C1(C(F)(F)CCCCCOc2ccc(Cl)cc2)CO1.[Na+]
InChIKey: CFGVLMXRNMGCFD-UHFFFAOYSA-M
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of CPT1B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.75, ALogP 3.77, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): CCCCCCCC[C@H]1OC(=O)C(CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)cnnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@@H]1C(=O)O
InChIKey: KJCWZYMTALPXIS-UWDQSFQDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of CPT1A
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1021.87
Compound (SMILES): O=C(O)C(=O)c1ccc(OCCOc2ccc3ccccc3c2)s1
InChIKey: IANOEARWEWNMSC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of CPT1B (unknown origin) in KB cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.37, ALogP 3.63, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): CCCCc1ccc(NC(=O)OCCN2CCCCC2CC(C2CCCCC2)C2CCCCC2)cc1
InChIKey: PSYFEFFNOUUVDE-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.78, ALogP 8.6, HBA 3, HBD 1, PSA 41.57, QED 0.33
Compound (SMILES): COc1ccc(CN2CCN(CCCSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c(OC)c1OC
InChIKey: GMNFEHDZQAODON-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of CPT1B (unknown origin)
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 544.8, ALogP 6.31, HBA 7, HBD 1, PSA 54.4, QED 0.28
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: GMZPOPYXRNURFD-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 3.88, HBA 6, HBD 0, PSA 77.69, QED 0.63
Compound (SMILES): O=C(NCc1cccs1)c1nn(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIKey: QWCISSBITHUYGR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Maximal inhibition of rat CPT1A
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.44, ALogP 5.09, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SQOXYOBZJLLXKB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.57, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 3411.8 nM (pChEMBL 5.46999979019165)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: QAZGHRFRENNQAG-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 465.31, ALogP 4.74, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)[O-])CC[N+](C)(C)CC2)cc1
InChIKey: SEIXNUIESNTONX-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A expressed in Saccharomyces cerevisiae mitochondria assessed as palmitoylcarnitine by HPLC method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 396.55, ALogP 1.45, HBA 4, HBD 1, PSA 86.3, QED 0.51
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)[O-])CCC[N+](C)(C)C2)cc1
InChIKey: HQYNBNKKEHTTRJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A expressed in Saccharomyces cerevisiae mitochondria assessed as palmitoylcarnitine by HPLC method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 396.55, ALogP 1.45, HBA 4, HBD 1, PSA 86.3, QED 0.51
Compound (SMILES): CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1
InChIKey: PIIALPQJIBSJRM-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of CPT1A (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.61, ALogP 2.32, HBA 5, HBD 2, PSA 99.72, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: XOMRRQXKHMYMOC-NRFANRHFSA-N
Target: Mitochondrial carnitine/acylcarnitine carrier protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43772
Assay: Inhibition of CACT
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 399.62, ALogP 4.23, HBA 4, HBD 0, PSA 66.43, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: LZOSYCMHQXPBFU-HNNXBMFYSA-N
Target: Mitochondrial carnitine/acylcarnitine carrier protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43772
Assay: Inhibition of CACT
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.45, ALogP 1.89, HBA 4, HBD 0, PSA 66.43, QED 0.3
Compound (SMILES): CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: CXTATJFJDMJMIY-ZDUSSCGKSA-N
Target: Mitochondrial carnitine/acylcarnitine carrier protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43772
Assay: Inhibition of CACT
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 287.4, ALogP 1.1, HBA 4, HBD 0, PSA 66.43, QED 0.32
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)cnnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1
InChIKey: QDAQPYPQMRYPHZ-LPXPRPMKSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat CPT1A expressed in intact Saccharomyces cerevisiae using [methyl-3H]carnitine by radiometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1048.29
Compound (SMILES): COc1ccc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(C#Cc4ccccc4)cc3)N(c3ccc(C(N)=O)c(Cl)c3)C2=O)cc1OC
InChIKey: XTUCWLBLHUGIFP-KUFVUHJUSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Allosteric activation of human FSH receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 654.19, ALogP 5.75, HBA 6, HBD 2, PSA 110.96, QED 0.21
Compound (SMILES): CCOc1cc(CCNC(=O)C[C@H]2S[C@@H](c3ccc(C#Cc4ccccc4)cc3)NC2=O)ccc1OC
InChIKey: PRIDELZWTDTSFC-OFSOJUDTSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at human FSH receptor by cAMP-based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.65, ALogP 4.47, HBA 5, HBD 2, PSA 76.66, QED 0.41
Compound (SMILES): Cc1ccc(C2SCC(=O)N2C2=CCCN(C)C2)cc1
InChIKey: HQFUVVNDVHPTLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from M1 receptor in Wistar rat cerebral cortex homogenate
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 288.42, ALogP 2.79, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)SC1=S
InChIKey: VSARVBFJQHLSGH-HMAPJEAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.56, ALogP 5.22, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): O=C(Nc1ccc(O)cc1)C(=S)NN1C(=O)/C(=C\c2cc(I)cc(I)c2O)SC1=S
InChIKey: MBWMUTGTXHAOFH-AWNIVKPZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 683.31, ALogP 3.98, HBA 7, HBD 4, PSA 101.9, QED 0.17
Compound (SMILES): C[C@H](NC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCCCC2)C1=O)c1cccc2ccccc12
InChIKey: COUJFDKQCHWQLT-LFNQMEPFSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 641.67, ALogP 6.35, HBA 5, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): O=C1CS(=O)(=O)C2(C(=O)N(Cc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(F)c1
InChIKey: FOGKBXYRZSGHAZ-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis protein tyrosine phosphatase B
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 578.35, ALogP 3.8, HBA 6, HBD 0, PSA 117.9, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2)cc1
InChIKey: XMZANRZZPLONQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 334.42, ALogP 2.11, HBA 4, HBD 1, PSA 80.47, QED 0.93
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: AAFALAKLPXVLIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src T338G mutant using IYGEFKKK peptide as a substrate and [32P]ATP by fluorescence analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 372.45, ALogP 2.47, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(ccc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O
InChIKey: NYJGMJFBEVSQNN-CNRHASOASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT C296A mutant
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 457.48, ALogP 1.31, HBA 9, HBD 2, PSA 122.6, QED 0.63
Compound (SMILES): CCNc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O
InChIKey: MWUFVYLAWAXDHQ-KZBZMQHESA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Inhibition of MEKK1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.45, ALogP 2.27, HBA 7, HBD 4, PSA 116.09, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Omnia Assay Protocol for Potency Assessment Against BTK: Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and appropriate Tyr-Sox conjugated peptide substrates (KCZ1001) were prepared in 1× kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM 3-glycerophosphate, 5% glycerol (10× stock, KB002A) and 0.2 mM DTT (DS001A). 5 μL of each enzyme were pre-incubated in a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.) for 30 min. at 27° C. with a 0.5 μL volume of 50% DMSO and serially diluted compounds prepared in 50% DMSO. Kinase reactions were started with the addition of 45 μL of the ATP/Tyr-Sox peptide substrate mix and monitored every 30-90 seconds for 60 minutes at λex360/λem485 in a Synergy4 plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to 30 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (minutes) and then plotted against inhibitor concentration to estimate IC50 from log[Inhibitor] vs Response, Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4cccc(Cl)c4)c(OC)c3)c3c(N)ncnn23)C1
InChIKey: OSFQVYMLPRXJBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.44, ALogP 5.98, HBA 7, HBD 1, PSA 94.98, QED 0.3
Compound (SMILES): Cc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: SVXJIKFFHBDTNV-SFQUDFHCSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 transfected in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.53, ALogP 3.19, HBA 7, HBD 3, PSA 129.85, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: DNVFTXQYIYFQBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Tel-fused FGFR1 (unknown origin) expressed in mouse Ba/F3 cells assessed as inhibition of cell growth incubated for 48 hrs by MTT assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 656.62, ALogP 6.61, HBA 8, HBD 2, PSA 112.16, QED 0.14
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(C2=NC4CC(C)(C)NC(=O)C4S2)CCO3)nn1
InChIKey: RGSCJPIQAMHZGL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 409.52, ALogP 2.79, HBA 7, HBD 1, PSA 79.71, QED 0.78
Compound (SMILES): COCC(O)Cn1cc(-c2ccc3c(c2)N(C2=NC4CC(C)(C)NC(=O)C4S2)CCO3)cn1
InChIKey: TUQCDHVZMZBUMI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.58, ALogP 1.89, HBA 9, HBD 2, PSA 101.21, QED 0.69
Compound (SMILES): Clc1ccc(-c2nc(N3CCOCC3)sc2-c2nnc[nH]2)c(Cl)c1
InChIKey: GTDMVDLUZFYXJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 382.28, ALogP 3.74, HBA 6, HBD 1, PSA 66.93, QED 0.75
Compound (SMILES): CC[C@H]1CN(c2sc(-c3nnc[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)CCO1
InChIKey: XWIMSJXPCRKKOX-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.35, ALogP 4.99, HBA 6, HBD 1, PSA 77.83, QED 0.63
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc(-c2cc(NC(=O)c3csc(CN4C[C@@H](C)O[C@@H](C)C4)n3)c3cn[nH]c3c2)cnc1OC
InChIKey: GKVTXLPUOJSFHF-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human PBMC
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 663.78, ALogP 4.76, HBA 11, HBD 3, PSA 160.66, QED 0.19
Compound (SMILES): O=C(Nc1cc(-c2cnc3[nH]ncc3c2)cc2[nH]ncc12)c1cccc(CN2CCS(=O)(=O)CC2)n1
InChIKey: SSRDDABWRMPZBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma-mediated Akt phosphorylation in T cells by flow cytometry
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 502.56, ALogP 2.38, HBA 8, HBD 3, PSA 149.62, QED 0.33
Compound (SMILES): CN1CCOC(C(=O)Nc2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)C1
InChIKey: RGMGHVMUSBVCJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma-mediated Akt phosphorylation in T cells by flow cytometry
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 375.43, ALogP 2.98, HBA 4, HBD 3, PSA 86.04, QED 0.51