lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c[n+]1[O-]
InChIKey: UYDWOCBSVDGHRY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.86, ALogP 4.21, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)c[n+]1[O-]
InChIKey: QAITWIBIJLYZQJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 460.94, ALogP 4.1, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(S(C)(=O)=O)nc2)cc1
InChIKey: PLPNMCHGFSQPKI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 507.03, ALogP 4.47, HBA 6, HBD 1, PSA 110.27, QED 0.49
Compound (SMILES): O=C(c1ncccn1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: ASBVEFRFMRHTKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 440.87, ALogP 3.82, HBA 7, HBD 1, PSA 115.05, QED 0.45
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: XUJUCCPEGCMXSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 455.88, ALogP 3.66, HBA 6, HBD 1, PSA 116.21, QED 0.27
Compound (SMILES): Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: OTJKMDACHXOYMG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.86, ALogP 4.97, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): COc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C(=O)c1ccncc1
InChIKey: ALDQWYQFYBPDLD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.97, ALogP 5.07, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccc[n+]2[O-])cc1
InChIKey: NKFIIBNFBHUUBL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 4.3, HBA 4, HBD 1, PSA 90.18, QED 0.36
Compound (SMILES): Cc1nc(C)c(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)o1
InChIKey: QBLNIXCYGZILRP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 467.93, ALogP 5.04, HBA 6, HBD 1, PSA 102.16, QED 0.4
Compound (SMILES): O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: ZFACXJFGUZPDGM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.91, ALogP 3.41, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
InChIKey: CJKMAKNSFDMXKI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 445.34, ALogP 4.44, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2C)cc1
InChIKey: FYWBSYBXZYTZBM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 472.95, ALogP 4.18, HBA 6, HBD 1, PSA 102.43, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnccn2)cc1
InChIKey: QBECNXROOIXIGG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 429.93, ALogP 4.46, HBA 5, HBD 1, PSA 89.02, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2c(Cl)cccc2C(=O)c2ccncc2)cc1
InChIKey: GICSZPWMOSWEMY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 428.94, ALogP 5.06, HBA 4, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): Cc1c(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc[n+]1[O-]
InChIKey: DRWWRJONAICONH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.86, ALogP 4.21, HBA 5, HBD 1, PSA 99.41, QED 0.32
Compound (SMILES): O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cocn2)cc1
InChIKey: IMYJPUGGLYFQDO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 439.88, ALogP 4.42, HBA 6, HBD 1, PSA 102.16, QED 0.45
Compound (SMILES): O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CGOVSCBPOQOMIP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.28, ALogP 4.42, HBA 4, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2nccn2C)cc1
InChIKey: IPNLJPFWZVTWJC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.86, ALogP 3.11, HBA 6, HBD 1, PSA 90.29, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(N3CCOCC3)nc2)cc1
InChIKey: WFRZATMZFQSDFI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.05, ALogP 4.9, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C)c2)cc1
InChIKey: PSOOXYMCDZECJX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.9, ALogP 4.28, HBA 5, HBD 1, PSA 93.2, QED 0.59
Compound (SMILES): CN(C)C(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: FLJKBQYYUQAHNS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.97, ALogP 3.79, HBA 5, HBD 1, PSA 96.44, QED 0.5
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChIKey: FYDDHURLODGYCI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.87, ALogP 3.97, HBA 5, HBD 1, PSA 93.2, QED 0.62
Compound (SMILES): O=C(c1ccncn1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: GAOKHIDHUOBEGG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.87, ALogP 3.82, HBA 7, HBD 1, PSA 115.05, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2ccncc2)cc1
InChIKey: YIWBFVJIIDYUAN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity against CCR9 in human MOLT4 cells assessed as inhibition of human recombinant TECK-induced cell migration pre-treated for 15 mins before TECK stimulation for 150 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.67, ALogP 4.2, HBA 6, HBD 1, PSA 113.51, QED 0.46
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc(F)cc1F
InChIKey: ORBSTSOBVUJUQD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 301.34, ALogP 1.17, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc(F)cc1F
InChIKey: XVWIDPCLMRLBKR-PTNGSMBKSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.33, ALogP 2.53, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc(F)cc1
InChIKey: CAMNDSAYDJTOEO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 283.35, ALogP 1.03, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc(F)cc1
InChIKey: DGHPCOKCAAZDRJ-KAMYIIQDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.34, ALogP 2.39, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1cccc(F)c1
InChIKey: CQGZJRRRYFLKDR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 283.35, ALogP 1.03, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cccc(F)c1
InChIKey: STHCXEZVJSZHLO-KAMYIIQDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 281.34, ALogP 2.39, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccccc1F
InChIKey: FLYXDMQUWPFCOP-KAMYIIQDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.34, ALogP 2.39, HBA 4, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccc2ccccc2c1
InChIKey: AQISVQJKOVWOLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.42, ALogP 2.04, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccc2ccccc2c1
InChIKey: MVBSHSGLGPUELI-ICFOKQHNSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.41, ALogP 3.4, HBA 4, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cccc2ccccc12
InChIKey: USGXPYWTILINMW-ICFOKQHNSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.41, ALogP 3.4, HBA 4, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1cc2ccccc2s1
InChIKey: CCHBHSUIVKYJHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.45, ALogP 2.11, HBA 4, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cc2ccccc2s1
InChIKey: YQJBRORHPUFQNX-SQFISAMPSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.44, ALogP 3.46, HBA 5, HBD 0, PSA 45.03, QED 0.76
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccco1
InChIKey: QGLQDGIYNVSVBA-LUAWRHEFSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 253.31, ALogP 1.84, HBA 5, HBD 0, PSA 58.17, QED 0.71
Compound (SMILES): Cc1noc(C)c1C(=O)/N=C1\SSC2=NCCN21
InChIKey: NTUKRRUALFMKEO-BENRWUELSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 282.35, ALogP 1.85, HBA 6, HBD 0, PSA 71.06, QED 0.73
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1ccno1
InChIKey: GPDZURNODQKFJW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 256.31, ALogP -0.12, HBA 5, HBD 2, PSA 70.4, QED 0.68
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1ccno1
InChIKey: HNRVVROLZFFOOS-FLIBITNWSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 254.3, ALogP 1.24, HBA 6, HBD 0, PSA 71.06, QED 0.7
Compound (SMILES): O=C(NC(=S)N1CCNC1=S)c1cccnc1
InChIKey: YULHKOLQJXWGHQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 266.35, ALogP 0.29, HBA 4, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): O=C(/N=C1\SSC2=NCCN21)c1cccnc1
InChIKey: RWCCPYIZXSXDSW-RAXLEYEMSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at rat G-protein GSalpha fused GPR6 (unknown origin) expressed in HEK293 cell membranes assessed as cAMP accumulation pre-incubated for 30 mins by microbeta plate reader based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 264.33, ALogP 1.64, HBA 5, HBD 0, PSA 57.92, QED 0.72
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(C(=O)O)cc12
InChIKey: UTHUPYFGQFXTFR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of GST-tagged human MKK4 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 2 hrs by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 3.11, HBA 4, HBD 2, PSA 82.11, QED 0.76
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(C(N)=O)cc12
InChIKey: LYJCGPQKZIIQRO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of GST-tagged human MKK4 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 2 hrs by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.51, HBA 4, HBD 2, PSA 87.9, QED 0.76
Compound (SMILES): Nc1nc(N2CCCCCC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: QZHMPTBTKYKHIE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of GST-tagged human MKK4 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 2 hrs by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 2.78, HBA 5, HBD 3, PSA 91.06, QED 0.64
Compound (SMILES): Nc1nc(NCc2ccccc2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: LMXKMDQGBLRHPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 305.34, ALogP 3.01, HBA 5, HBD 4, PSA 99.85, QED 0.47
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CC(O)c3ccccc3)ccc1-2
InChIKey: SORXAYAFDPKCRK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 493.52, ALogP 3.17, HBA 8, HBD 1, PSA 95.7, QED 0.44
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3cn[nH]c3)ccc1-2
InChIKey: FTLBTSGOJLLTEL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 429.44, ALogP 2.47, HBA 8, HBD 1, PSA 104.15, QED 0.53
Compound (SMILES): CC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: VNJHVBGGTCOYDN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 431.45, ALogP 1.81, HBA 8, HBD 1, PSA 95.7, QED 0.63
Compound (SMILES): CCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: OZWFVFLXQPAPAI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 445.48, ALogP 2.2, HBA 8, HBD 1, PSA 95.7, QED 0.62
Compound (SMILES): CCCC(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: KMAOEZXABAUJEV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 459.5, ALogP 2.59, HBA 8, HBD 1, PSA 95.7, QED 0.59
Compound (SMILES): CC(C)C(O)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: NSUJYYINWBRMSN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 459.5, ALogP 2.45, HBA 8, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: HHTNGPVJFZDSCC-KRWDZBQOSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 460.45, ALogP 2.65, HBA 10, HBD 0, PSA 110.73, QED 0.43
Compound (SMILES): O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3ncco3)ccc1-2
InChIKey: HHTNGPVJFZDSCC-QGZVFWFLSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 460.45, ALogP 2.65, HBA 10, HBD 0, PSA 110.73, QED 0.43
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(COCCN3CCOCC3)ccc1-2
InChIKey: BTFOUHCGWXNROS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 506.56, ALogP 1.93, HBA 10, HBD 0, PSA 97.17, QED 0.42
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CCNCc3ccccc3)ccc1-2
InChIKey: ZRMAJTLIYSIXIK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 506.56, ALogP 3.22, HBA 8, HBD 1, PSA 87.5, QED 0.32
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(CN3CCCCC3)ccc1-2
InChIKey: AKJPKCGFAYBANE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 460.53, ALogP 3.07, HBA 8, HBD 0, PSA 78.71, QED 0.58
Compound (SMILES): CC1(COCc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)COC1
InChIKey: SZJVSPBFQYNOER-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 477.52, ALogP 2.63, HBA 9, HBD 0, PSA 93.93, QED 0.51
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(COC3COC3)ccc1-2
InChIKey: SYFMKBDJEYQBPC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 449.46, ALogP 2, HBA 9, HBD 0, PSA 93.93, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)cn1
InChIKey: RPRGAGKIFYZYNY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 470.49, ALogP 3.15, HBA 9, HBD 0, PSA 97.59, QED 0.44
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2
InChIKey: PNSQAZZPTUSUCP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 470.49, ALogP 3.05, HBA 9, HBD 0, PSA 97.59, QED 0.42
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: ZVQXEFMOZYMRFN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 464.48, ALogP 3.62, HBA 8, HBD 0, PSA 99.26, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1NC(=O)C1CCCCC1
InChIKey: KASDOQIVMVIPKZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 390.4, ALogP 5.48, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)c1
InChIKey: MBQHKCIVBQDLMD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.52, ALogP 5.76, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)c1
InChIKey: MWYBCJUJEFNNHK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccccc1NC(=O)C1CCCCC1
InChIKey: WEINUQXTFVPWAY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 340.4, ALogP 4.6, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccccc1NC(=O)C1CCCCC1
InChIKey: LDWIBUXEMKKIJJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.3, ALogP 5.22, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1NC(=O)C1CCCCC1
InChIKey: LNDWWXVPADKTJP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 367.4, ALogP 4.37, HBA 4, HBD 2, PSA 101.34, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)C1CCCCC1
InChIKey: CWZZSRWZIBKKOY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 356.85, ALogP 5.11, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CSc1cccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)c1
InChIKey: NHKINKUGDMROHT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.5, ALogP 5.18, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)c1ccccc1NC(=O)C1CCCCC1
InChIKey: ZGULDRFPHZVIGF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 422.47, ALogP 6.07, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1ccccc1NC(=O)C1CCCCC1
InChIKey: JCCHAOMTEAVGSL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 454.47, ALogP 4.75, HBA 4, HBD 2, PSA 92.34, QED 0.68
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2C(F)(F)F)c1)c1ccccc1NC(=O)C1CCCCC1
InChIKey: VNXLCRZLATUWJC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.5, ALogP 7.14, HBA 2, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1NC(=O)c1ccccc1NC(=O)C1CCCCC1
InChIKey: JHZJADQGVUCBMO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 445.52, ALogP 4.98, HBA 4, HBD 3, PSA 100.44, QED 0.48
Compound (SMILES): CCC(CC)C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: TVOTZIGTEZBARS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.39, ALogP 5.33, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MLWQRRGIZDDKQR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.37, ALogP 5.09, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CC1
InChIKey: DLHYBJOKFUWQFK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 348.32, ALogP 4.31, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CCC1
InChIKey: WKTRNQDYHNQMDX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 362.35, ALogP 4.7, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CCCC1
InChIKey: JYEJTVKTNKWOTM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 376.38, ALogP 5.09, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CCCCCC1
InChIKey: IIWZJZLNNDCNKN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.43, ALogP 5.87, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: DORHQWBAPHXLJL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 384.36, ALogP 5.21, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: UNYRSFZLRLCZHD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 398.38, ALogP 5.14, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIKey: RMUKVFHLHUDQDS-UHFFFAOYSA-N
Target: Relaxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WXD0
Assay: Agonist activity at RXFP2 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: AC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.37, ALogP 4.94, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccno1
InChIKey: UAFOUFFGKXPUIQ-UHFFFAOYSA-N
Target: Relaxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WXD0
Assay: Agonist activity at RXFP2 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: AC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 375.31, ALogP 4.2, HBA 4, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1cccnc1
InChIKey: CABLZLANVVFNQB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 385.35, ALogP 4.61, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: ARGWKCNXOVDSJY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.38, ALogP 5.22, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: MHMUKLZACPVPGL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 414.38, ALogP 5.22, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: PQZVYXIEAFYJOW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 414.38, ALogP 5.22, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: RGDYELOMVIBUPS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIKey: SSZGFAXEFRIGMM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 418.8, ALogP 5.86, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OC(F)(F)F
InChIKey: LAYCDJVGDJWSGO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 468.35, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: HMUUFDCCBCUQAV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation of cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 471.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: GBOROWPKNUMZDL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 442.44, ALogP 6, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FWABSMRBOKADMR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 444.41, ALogP 5.23, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): COCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: JOBVMXATFOWLBC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.44, ALogP 5.24, HBA 4, HBD 2, PSA 76.66, QED 0.45
Compound (SMILES): COCCNc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: GGPKGBYGOWNVIC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 338.33, ALogP 4.02, HBA 3, HBD 2, PSA 50.36, QED 0.78