lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AYCCDRRQDKILDD-ROUUACIJSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.51, ALogP 0.26, HBA 4, HBD 6, PSA 163.19, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AYCCDRRQDKILDD-MSOLQXFVSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.51, ALogP 0.26, HBA 4, HBD 6, PSA 163.19, QED 0.17
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: VGXRCKABUWPZDJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 562.68, ALogP 7.16, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(OC(F)F)cc5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: JGUXMSRMPQRTLO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 544.69, ALogP 6.86, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: FTRDSYLIWZRYMR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.086 nM (pChEMBL 10.069999694824219)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
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: 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  1744 nM (pChEMBL 5.757999897003174)
Descriptors: MW 378.88, ALogP 3.45, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CS(=O)(=O)N1c2ccccc2CCC1C(=O)Nc1ccccn1
InChIKey: RLLOWFINTIUPOI-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 = 1300 nM (pChEMBL 5.889999866485596)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
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), 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 = 3400 nM (pChEMBL 5.46999979019165)
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: Displacement of [3H]-methoxyPEPy from rat mGlu5 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)C1CCC1
InChIKey: FAPBWZUNGKHHJO-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 = 100 nM (pChEMBL 7)
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: 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 = 501.19 nM (pChEMBL 6.300000190734863)
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: 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 = 316.23 nM (pChEMBL 6.5)
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: 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 = 251.19 nM (pChEMBL 6.599999904632568)
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: 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 = 794.33 nM (pChEMBL 6.099999904632568)
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: 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 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: 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 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: 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 = 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: 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 = 31.62 nM (pChEMBL 7.5)
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: 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 = 199.53 nM (pChEMBL 6.699999809265137)
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: 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 = 251.19 nM (pChEMBL 6.599999904632568)
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: 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 = 63.1 nM (pChEMBL 7.199999809265137)
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: 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 = 199.53 nM (pChEMBL 6.699999809265137)
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: 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 = 1.585 nM (pChEMBL 8.800000190734863)
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: 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 = 2.512 nM (pChEMBL 8.600000381469727)
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: 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 = 1.585 nM (pChEMBL 8.800000190734863)
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: 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 = 2.512 nM (pChEMBL 8.600000381469727)
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: 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 = 2.512 nM (pChEMBL 8.600000381469727)
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: 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 = 7.943 nM (pChEMBL 8.100000381469727)
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: 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 = 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: 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 = 501.19 nM (pChEMBL 6.300000190734863)
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: 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 = 1258.93 nM (pChEMBL 5.900000095367432)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 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 = 14 nM (pChEMBL 7.849999904632568)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 72.5 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.39, ALogP -1.1, HBA 10, HBD 2, PSA 162.45, QED 0.69
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: VMUKZTRCWGVBDU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2 using [3H]carnitine by radiometric assay
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
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, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of CPT1A
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of CPT1B
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1021.87
Compound (SMILES): O=C(O)C(=O)c1ccc(OCCOc2ccc3ccccc3c2)s1
InChIKey: IANOEARWEWNMSC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat CPT1A
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): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Maximal inhibition of rat CPT1A
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
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 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Maximal inhibition of rat CPT1A
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 739.5 nM (pChEMBL 6.130000114440918)
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 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 465.31, ALogP 4.74, HBA 4, HBD 3, PSA 112.57, QED 0.49
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, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of CPT1B (unknown origin)
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 451.61, ALogP 2.32, HBA 5, HBD 2, PSA 99.72, QED 0.28
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, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibition of rat CPT1B expressed in intact Saccharomyces cerevisiae using [methyl-3H]carnitine by radiometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1048.29
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 aromatase-based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.65, ALogP 4.47, HBA 5, HBD 2, PSA 76.66, QED 0.41
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 3' processing activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 683.31, ALogP 3.98, HBA 7, HBD 4, PSA 101.9, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2)cc1
InChIKey: XMZANRZZPLONQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 56.7 nM (pChEMBL 7.25)
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 using IYGEFKKK peptide as a substrate and [32P]ATP by fluorescence analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
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 C310A mutant
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
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: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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: Briefly, 10x 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 β-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 < 100 nM (pChEMBL 7)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
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 His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 656.62, ALogP 6.61, HBA 8, HBD 2, PSA 112.16, QED 0.14
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
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 2.98, HBA 4, HBD 3, PSA 86.04, QED 0.51
Compound (SMILES): Cc1nc(C(=O)Nc2cc(-c3ccnc4[nH]ccc34)cc3[nH]ncc23)cs1
InChIKey: ADAJQVJOFYMYEA-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 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.43, ALogP 4.12, HBA 5, HBD 3, PSA 99.35, QED 0.44
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O
InChIKey: VMYVAQKSGIQKPD-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 513.56, ALogP 4.35, HBA 10, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3ncnc(N4CCC(C(F)(F)F)CC4)c3n2)S1
InChIKey: SHJWCNWPFZYSSY-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.39, ALogP 3.13, HBA 7, HBD 1, PSA 88.08, QED 0.76
Compound (SMILES): Cn1cc(-c2ccc3c(c2)N(C2=NC4CC(C)(C)NC(=O)C4S2)CCO3)cn1
InChIKey: JYDJBPGMWFAOJP-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.5, ALogP 2.42, HBA 7, HBD 1, PSA 71.75, QED 0.8
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1
InChIKey: MCIDWGZGWVSZMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.55, ALogP 4.89, HBA 5, HBD 2, PSA 76.98, QED 0.41
Compound (SMILES): C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cccc(OC)c3)c(=O)c12
InChIKey: YSQFSEVNOOJNRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition Assay: PI3 kinases catalyse the phosphorylation of phosphatidylinositol 4,5-biphosphate (PIP2) to phosphatidylinositol 3,4,5-triphosphate (PIP3) in the presence of ATP and Mg2+ ions. The PIP3 product can be detected by displacement of biotin-PIP3 from energy transfer complexes consisting of europium labelled anti-GST monoclonal antibody, a GST-tagged Pleckstrin homology (PH) domain, biotinylated PIP3 and streptavidin-allophycocyanin (APC) by the time-resolved fluorescence resonance energy transfer (TR-FRET) (HTRF® PI3K enzyme assay, Millipore). Excitation (330 nm) of europium in the complex results in an energy transfer to the APC and a fluorescent emission at 665 nm although europium itself emits at its characteristic 620 nm. The PIP3 product formed by PI3K activity displaces biotin-PIP3 from the complex and results in a loss of energy transfer (decreasing signal). The compound to be tested was added, at the desired final concentrations, to a mixture of PIP2 substrate and recombinant PI3 kinase α, δ or γ enzymes (Millipore), and the mixture incubated for 2 hr at RT. Following this incubation period, ATP (20 μM) was added to the enzyme/compound/PIP2 substrate mixture and the resulting mixture was incubated for 30 min at RT. A stopping solution containing biotinylated PIP3 and the detection mix containing the GST tagged GRP1 pleckstrin homology (PH) domain and fluorophores were then added and the mixture was incubated at RT for 15-18 hr, prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).
Measurement: IC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 529.56, ALogP 3.58, HBA 10, HBD 2, PSA 133.97, QED 0.31
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% NP-40 and 2 mM DTT. 0.1 ul test compounds dissolved in DMSO were transferred from compound plates to white 384-well assay plates (Greiner LUMITRAC plates). The final concentration of DMSO was 1.25%. Enzyme solutions of 5.1 nM phosphor-Axl (see Axl autophosphorylation assay above), or 0.0625 nM c-Mer (Carna Biosciences, 08-108), or 0.366 nM Tyro3 (Life Technologies, PR7480A) were prepared in assay buffer. A 1 mM stock solution of peptide substrate Biotin-EQEDEPEGDYFEWLE-amide SEQ ID NO: 1 (Quality Controlled Biochemicals, MA) dissolved in DMSO was diluted to 1 uM in assay buffer containing 2000 uM ATP. 4 ul enzyme solution (or assay buffer for the enzyme blank) was added to the appropriate wells in each plate, and then 4 ul/well substrate solution was added to initiate the reaction. The plate was protected from light and incubated at room temperature for 60 min. The reaction was stopped by adding 4 ul detection solution containing 50 mM Tris-HCl, pH7.8, 150 mM NaCl, 0.05% BSA, 45 mM EDTA, 180 nM SA-APC (Perkin Elmer, CR130-100) and 3 nM Eu¿W1024 anti-phosphotyrosine PY20 (Perkin Elmer, AD0067). The plate was incubated for 1 h at room temperature, and HTRF (homogenous time resolved fluorescence) signal was measured on a PHERAstar FS plate reader (BMG labtech). Percentage of inhibition was calculated for each concentration and IC50 value was generated from curve fitting with GraphPad Prism software.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): Cc1cccn2c(C(C)Nc3ncnc4[nH]cnc34)c(-c3cc(F)cc(F)c3)nc12
InChIKey: CPTIBQXPYIQVLM-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 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 405.41, ALogP 4.43, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc(Cl)c2cncn2c1-c1cccc(F)c1
InChIKey: VGHYNTJVONZAKN-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 407.84, ALogP 4.63, HBA 6, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIKey: KRDULPYOVRWKMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% NP-40 and 2 mM DTT. 0.1 ul test compounds dissolved in DMSO were transferred from compound plates to white 384-well assay plates (Greiner LUMITRAC plates). The final concentration of DMSO was 1.25%. Enzyme solutions of 5.1 nM phosphor-Axl (see Axl autophosphorylation assay above), or 0.0625 nM c-Mer (Carna Biosciences, 08-108), or 0.366 nM Tyro3 (Life Technologies, PR7480A) were prepared in assay buffer. A 1 mM stock solution of peptide substrate Biotin-EQEDEPEGDYFEWLE-amide SEQ ID NO: 1 (Quality Controlled Biochemicals, MA) dissolved in DMSO was diluted to 1 uM in assay buffer containing 2000 uM ATP. 4 ul enzyme solution (or assay buffer for the enzyme blank) was added to the appropriate wells in each plate, and then 4 ul/well substrate solution was added to initiate the reaction. The plate was protected from light and incubated at room temperature for 60 min. The reaction was stopped by adding 4 ul detection solution containing 50 mM Tris-HCl, pH7.8, 150 mM NaCl, 0.05% BSA, 45 mM EDTA, 180 nM SA-APC (Perkin Elmer, CR130-100) and 3 nM Eu¿W1024 anti-phosphotyrosine PY20 (Perkin Elmer, AD0067). The plate was incubated for 1 h at room temperature, and HTRF (homogenous time resolved fluorescence) signal was measured on a PHERAstar FS plate reader (BMG labtech). Percentage of inhibition was calculated for each concentration and IC50 value was generated from curve fitting with GraphPad Prism software.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.85, ALogP 4.93, HBA 6, HBD 2, PSA 92.27, QED 0.43