lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)c2cc(CC(=O)C(C)(C)C(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
InChIKey: KTDMFTWEWVZLMJ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 441.54, ALogP 4.34, HBA 6, HBD 3, PSA 123.99, QED 0.4
Compound (SMILES): Ic1ccc2c(c1)N(c1ccccc1)c1cc(Nc3ccc4c(c3)N(c3ccccc3)c3cc(I)ccc3N4)ccc1N2
InChIKey: FEZOTOKVPNJSPX-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 781.44, ALogP 11.69, HBA 5, HBD 3, PSA 42.57, QED 0.16
Compound (SMILES): CCc1cc2c(c3ccc(C(=O)CBr)cc13)CCCC2
InChIKey: RPZCQYBKVFZDLR-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.25, ALogP 4.86, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): Cc1cc(N)c2ccc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)cc2n1
InChIKey: HMEOCCVJPIDHBU-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.43, ALogP 4.21, HBA 5, HBD 4, PSA 118.95, QED 0.42
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: LGWWQMQBPJNCFQ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 380.35, ALogP 3, HBA 6, HBD 4, PSA 128.2, QED 0.31
Compound (SMILES): O=C(O)C1CC=CCC1c1c2ccc(=O)c(O)c-2oc2cc(O)ccc12
InChIKey: BAKPKHOMBCGIMC-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.34, ALogP 3.44, HBA 5, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): CC1C2C=CC1C(c1c3ccc(=O)cc-3oc3cc(O)ccc13)C2C(=O)O
InChIKey: RKDKSNZPPNIPBB-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.38, ALogP 3.84, HBA 4, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): O=C(N[C@H]1CC[C@H](CN2C(=O)Cc3ccc(Cl)cc32)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: NPYKRIBDOISGRL-WJYNOGRTSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 485.33, ALogP 5.89, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=C(N[C@H]1CC[C@H](CN2C(=O)C(F)(F)c3ccc(Cl)cc32)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: OFPIALNVGIRRPB-NNUKFRKNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 521.31, ALogP 6.44, HBA 2, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): C[C@@]1(F)C(=O)N(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2cc(Cl)ccc21
InChIKey: HSQSJQWSFDBUJU-BSGVFPLJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.35, ALogP 6.53, HBA 2, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)C(C)(C)c3cccnc32)CC1
InChIKey: ZNUSZQRRSINSIH-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.95, ALogP 4.05, HBA 4, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): O=C(N[C@H]1CC[C@H](CN2C(=O)Cc3cccnc32)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: OBQYRZDQJCNPCB-SAZUREKKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.88, ALogP 4.63, HBA 3, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): CCn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)c2ccncc21
InChIKey: ORXGZRCAMUJXAY-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 427.94, ALogP 3.56, HBA 6, HBD 1, PSA 81.81, QED 0.67
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](Cn2c(=O)n(C)c3nccc(C)c32)CC1
InChIKey: OLCBQTWHSHHTFA-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 427.94, ALogP 3.39, HBA 6, HBD 1, PSA 81.81, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CN2C(=O)C3(CC3)c3cc(F)ccc32)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: QUAUXBRFIPLAEJ-CZIWCDLHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.92, ALogP 5.86, HBA 2, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): Cc1ncc(C(F)(F)F)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)C(C)(C)c3ccccc32)CC1
InChIKey: ZJJNZJXUXNWWGA-SAABIXHNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.51, ALogP 5.02, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(C)(C)C(=O)N2C[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: DHYZHHGEGVYDFR-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 508.97, ALogP 5.98, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): COc1cc2c(cn1)C(C)(C)C(=O)N2C[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: IPXXNSZXAOVJSJ-KOMQPUFPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 509.96, ALogP 5.38, HBA 4, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): C[C@]1(F)C(=O)N(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccccc21
InChIKey: WGHPRRDRFJZRQI-GTAYFMOCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.91, ALogP 5.88, HBA 2, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): O=C(N[C@H]1CC[C@H](CN2C(=O)Cc3cc(Cl)ccc32)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: CSYWIPOUTUDYHD-WJYNOGRTSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 485.33, ALogP 5.89, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC1(C)C(=O)N(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccc(F)cc21
InChIKey: JLBDCGICXXHDOX-CZIWCDLHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.93, ALogP 6.11, HBA 2, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): Cn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ncccc21
InChIKey: JKRAYZYPCHIOLK-CTYIDZIISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 466.89, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): O=C(N[C@H]1CC[C@H](Cn2c(=O)[nH]c3ccccc32)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: SZSNEMXCJZTUOL-CTYIDZIISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.88, ALogP 4.99, HBA 3, HBD 2, PSA 66.89, QED 0.59
Compound (SMILES): Cn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccccc21
InChIKey: DLVUGVUYTBLKBG-KOMQPUFPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.9, ALogP 5, HBA 4, HBD 1, PSA 56.03, QED 0.59
Compound (SMILES): Cn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: NYBKJRIKSTZWAL-SWQINVOKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 432.35, ALogP 4.64, HBA 4, HBD 1, PSA 56.03, QED 0.65
Compound (SMILES): CC1(C)C(=O)N(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc21
InChIKey: LZJSMSFCBCGKLK-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.39, ALogP 5.61, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)C(C)(C)c3ccccc32)CC1
InChIKey: LFOBXUQXQIBRRP-SAABIXHNSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Antagonist activity against human CRFR2-alpha/rat CRFR2-beta expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 3795 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.96, ALogP 4.66, HBA 3, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)C3(CC3)c3cc(F)ccc32)CC1
InChIKey: IMAXYSCPKOIFBE-RZDIXWSQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.93, ALogP 4.55, HBA 3, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)C(C)(C)c3cccc(Cl)c32)CC1
InChIKey: KCPHVCVRMSDLQN-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.41, ALogP 5.31, HBA 3, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): COc1cccc2c1N(C[C@H]1CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC1)C(=O)C2(C)C
InChIKey: MLRSLDAUHHMFFB-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.97, ALogP 5.98, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)[C@@](C)(F)c3ccccc32)CC1
InChIKey: OIXNYOOXUYKBKE-YGJVYZRNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.92, ALogP 4.56, HBA 3, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): Cc1cccc2c1N(C[C@H]1CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC1)C(=O)C2(C)C
InChIKey: CKABLAFSGQCWHF-SAABIXHNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.97, ALogP 6.28, HBA 2, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)C(F)(F)c3ccc(Cl)cc32)CC1
InChIKey: FSPUCNMCLSWKHA-SAZUREKKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.33, ALogP 5.12, HBA 3, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): Cc1cccc2c1C(C)(C)C(=O)N2C[C@H]1CC[C@H](NC(=O)c2cc(Cl)cnc2C)CC1
InChIKey: SFKMNPGMVSBQBH-UAPYVXQJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.99, ALogP 4.96, HBA 3, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): COc1ccc2c(c1)N(C[C@H]1CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC1)C(=O)C2(C)C
InChIKey: LYUQTUCFDNXTIZ-SAABIXHNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.99, ALogP 4.67, HBA 4, HBD 1, PSA 71.53, QED 0.71
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)C(C)(C)c3ccc(Cl)cc32)CC1
InChIKey: GSPYQBCRQYYWPQ-RZDIXWSQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.41, ALogP 5.31, HBA 3, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)C(C)(F)c3ccc(Cl)cc32)CC1
InChIKey: ZEGBRYNTIJDVHP-UDTBGMHVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 464.37, ALogP 5.22, HBA 3, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): CCn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)c2ccccc21
InChIKey: FFMNQLRIMQJKNK-SAABIXHNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.95, ALogP 4.17, HBA 5, HBD 1, PSA 68.92, QED 0.67
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](Cn2c(=O)n(CC(C)C)c3ccccc32)CC1
InChIKey: LSFVOPLRJHUUNQ-KESTWPANSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455, ALogP 4.8, HBA 5, HBD 1, PSA 68.92, QED 0.58
Compound (SMILES): Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](Cn2c(=O)n(C)c3ccccc32)CC1
InChIKey: MCGINKGRHKIVAN-JCNLHEQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.92, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.71
Compound (SMILES): Cc1cc2c(cc1C)C(C)(F)C(=O)N2C[C@H]1CC[C@H](NC(=O)c2cc(Cl)cnc2C)CC1
InChIKey: PHUJLCDWLLJDKH-UPNAAVACSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 457.98, ALogP 5.18, HBA 3, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CN2C(=O)Cc3ccc(F)cc32)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: IVVWFUOZTWGACZ-WJYNOGRTSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity against rat/human CRFR1 expressed in CHO cells assessed as inhibition of rat/human CRF-induced cAMP accumulation pre-incubated for 15 mins before CRF stimulation for 30 mins by FRET based HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 468.88, ALogP 5.38, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): Nc1n[nH]c(NCCN2CCOCC2)c1-c1nc2ccccc2s1
InChIKey: QNDPOAVFERXLAF-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.44, ALogP 2.01, HBA 7, HBD 3, PSA 92.09, QED 0.66
Compound (SMILES): CCNc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIKey: JAHVGBFYMGAVII-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 259.34, ALogP 2.7, HBA 5, HBD 3, PSA 79.62, QED 0.68
Compound (SMILES): Nc1n[nH]c(NCc2cccnc2)c1-c1nc2ccccc2s1
InChIKey: UUKQNROYGVNEGY-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.4, ALogP 3.28, HBA 6, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(Nc2ccccc2)cc1
InChIKey: MCYDACUHEDLRBQ-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at N-terminal HA-tagged GPR4 (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP response element-driven transcriptional activity at pH 7.2 incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 5.4, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCCC(C)C)cc4o3)nc2s1
InChIKey: JLNCOXINIGSAOW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 356.45, ALogP 4.59, HBA 7, HBD 0, PSA 65.45, QED 0.51
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCCCc5ccccc5)cc4o3)nc2s1
InChIKey: LRYOKLVPEJXFBC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 575.8 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.5, ALogP 5.17, HBA 7, HBD 0, PSA 65.45, QED 0.35
Compound (SMILES): CCCCOc1ccc2nc(-c3cn4nc(CC)sc4n3)oc2c1
InChIKey: DGKXOCYRPMAQES-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 800.9 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.42, ALogP 4.34, HBA 7, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OC5CCCCC5)cc4o3)nc2s1
InChIKey: NJCPBWSOCCVXPR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 694.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.46, ALogP 4.87, HBA 7, HBD 0, PSA 65.45, QED 0.51
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCc5ccccc5Cl)cc4o3)nc2s1
InChIKey: BGLBLVCWMWWPQS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 506.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.89, ALogP 5.39, HBA 7, HBD 0, PSA 65.45, QED 0.39
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCc5cccc(Cl)c5)cc4o3)nc2s1
InChIKey: KGWZOJZWYBWCQI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 66.03 nM (pChEMBL 7.179999828338623)
Descriptors: MW 410.89, ALogP 5.39, HBA 7, HBD 0, PSA 65.45, QED 0.39
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCc5ccc(Cl)cc5)cc4o3)nc2s1
InChIKey: BZMWZXHEUISLSZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 410.89, ALogP 5.39, HBA 7, HBD 0, PSA 65.45, QED 0.39
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCc5ccc(OC)cc5)cc4o3)nc2s1
InChIKey: NDSCKXDOMZTJQT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 101.2 nM (pChEMBL 7)
Descriptors: MW 406.47, ALogP 4.75, HBA 8, HBD 0, PSA 74.68, QED 0.41
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCC(C)C)cc4o3)nc2s1
InChIKey: PJHYQENQJWOLIO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 392.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 342.42, ALogP 4.2, HBA 7, HBD 0, PSA 65.45, QED 0.54
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OCc5ccncc5)cc4o3)nc2s1
InChIKey: ZLWVFQHFTFLNOV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.43, ALogP 4.14, HBA 8, HBD 0, PSA 78.34, QED 0.46
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OC(C)C)cc4o3)nc2s1
InChIKey: SGCWALGQSZFDSG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 450.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.4, ALogP 3.95, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): COc1nn2cc(-c3cc4cccc(C)c4o3)nc2s1
InChIKey: JZNDRVPNYLSLMK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 28.19 nM (pChEMBL 7.550000190734863)
Descriptors: MW 285.33, ALogP 3.52, HBA 6, HBD 0, PSA 52.56, QED 0.57
Compound (SMILES): COc1nn2cc(-c3cc4ccc(C)cc4o3)nc2s1
InChIKey: ITWMXRKJGWYASI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 285.33, ALogP 3.52, HBA 6, HBD 0, PSA 52.56, QED 0.57
Compound (SMILES): COc1nn2cc(-c3cc4cc(Cl)ccc4o3)nc2s1
InChIKey: RVXFVUQJHZHBDF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 19.08 nM (pChEMBL 7.71999979019165)
Descriptors: MW 305.75, ALogP 3.87, HBA 6, HBD 0, PSA 52.56, QED 0.56
Compound (SMILES): CCc1cccc2cc(-c3cn4nc(OC)sc4n3)oc12
InChIKey: OBWZAGJSVOVROH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 12.96 nM (pChEMBL 7.889999866485596)
Descriptors: MW 299.36, ALogP 3.78, HBA 6, HBD 0, PSA 52.56, QED 0.58
Compound (SMILES): COc1ccc2oc(-c3cn4nc(OC)sc4n3)cc2c1
InChIKey: QRBADYWEXPRXPM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 222.1 nM (pChEMBL 6.650000095367432)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COc1nn2cc(-c3cc4ccc(Cl)cc4o3)nc2s1
InChIKey: BONSFOZVWKNCKA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 305.75, ALogP 3.87, HBA 6, HBD 0, PSA 52.56, QED 0.56
Compound (SMILES): COc1nn2cc(-c3cc4cc(C)ccc4o3)nc2s1
InChIKey: SBARMDXIQGCCGC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 285.33, ALogP 3.52, HBA 6, HBD 0, PSA 52.56, QED 0.57
Compound (SMILES): COc1nn2cc(-c3cc4ccc(F)cc4o3)nc2s1
InChIKey: IHYGTFZPRRCWOU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.29, ALogP 3.35, HBA 6, HBD 0, PSA 52.56, QED 0.57
Compound (SMILES): COc1nn2cc(-c3cc4cc(F)ccc4o3)nc2s1
InChIKey: MOOURMXPSANSDJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 289.29, ALogP 3.35, HBA 6, HBD 0, PSA 52.56, QED 0.57
Compound (SMILES): COc1nn2cc(-c3cc4cc(OC(F)(F)F)ccc4o3)nc2s1
InChIKey: YWOWAVLUYBGUGR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 186.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 355.3, ALogP 4.11, HBA 7, HBD 0, PSA 61.79, QED 0.55
Compound (SMILES): COc1nn2cc(-c3cc4ccc([N+](=O)[O-])cc4o3)nc2s1
InChIKey: HJXKYCCDEOGDTP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 38.19 nM (pChEMBL 7.420000076293945)
Descriptors: MW 316.3, ALogP 3.12, HBA 8, HBD 0, PSA 95.7, QED 0.43
Compound (SMILES): COc1nn2cc(-c3cc4cc([N+](=O)[O-])ccc4o3)nc2s1
InChIKey: WGGZKJFFZJGBRM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 71.38 nM (pChEMBL 7.150000095367432)
Descriptors: MW 316.3, ALogP 3.12, HBA 8, HBD 0, PSA 95.7, QED 0.43
Compound (SMILES): COc1nn2cc(-c3cc4cccc(C(C)C)c4o3)nc2s1
InChIKey: HPLYAYXSJMLDLS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 10.67 nM (pChEMBL 7.96999979019165)
Descriptors: MW 313.38, ALogP 4.34, HBA 6, HBD 0, PSA 52.56, QED 0.56
Compound (SMILES): COc1nn2cc(-c3cc4ccc(C)c(C)c4o3)nc2s1
InChIKey: YHGIMUQUJWMFEV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 299.36, ALogP 3.83, HBA 6, HBD 0, PSA 52.56, QED 0.56
Compound (SMILES): COc1nn2cc(-c3cc4c(OC)ccc(OC)c4o3)nc2s1
InChIKey: NQUGUJFIXXERQU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 10.71 nM (pChEMBL 7.96999979019165)
Descriptors: MW 331.35, ALogP 3.23, HBA 8, HBD 0, PSA 71.02, QED 0.57
Compound (SMILES): COc1nn2cc(-c3cc4ccc(OCc5ccccc5)cc4o3)nc2s1
InChIKey: MDVAJAPMJCGGDY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 26.23 nM (pChEMBL 7.579999923706055)
Descriptors: MW 377.43, ALogP 4.79, HBA 7, HBD 0, PSA 61.79, QED 0.44
Compound (SMILES): COc1ccc(OC)c2oc(-c3cn4nc(SC)sc4n3)cc12
InChIKey: GLMZSMRQUFSECY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 11.43 nM (pChEMBL 7.940000057220459)
Descriptors: MW 347.42, ALogP 3.94, HBA 8, HBD 0, PSA 61.79, QED 0.52
Compound (SMILES): COc1ccc2c(C)c(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: TZRSKOQWYJAJLU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 331.42, ALogP 4.24, HBA 7, HBD 0, PSA 52.56, QED 0.53
Compound (SMILES): CSc1nn2cc(-c3cc4ccc(C)c(C)c4o3)nc2s1
InChIKey: ZAMAJIUNCXWVLK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 339.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 315.42, ALogP 4.54, HBA 6, HBD 0, PSA 43.33, QED 0.51
Compound (SMILES): COc1nn2cc(-c3cc4ccc(O)cc4o3)nc2s1
InChIKey: ADJMTCILOPXOCY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 461.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 287.3, ALogP 2.92, HBA 7, HBD 1, PSA 72.79, QED 0.61
Compound (SMILES): COc1nn2cc(-c3cc4c(Cl)cccc4o3)nc2s1
InChIKey: OYCPSSXHFGAWAL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 305.75, ALogP 3.87, HBA 6, HBD 0, PSA 52.56, QED 0.56
Compound (SMILES): CSc1nn2cc(-c3nc4ccccc4o3)nc2s1
InChIKey: SLZSRLCQAGKEPI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 212.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 288.36, ALogP 3.32, HBA 7, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): COc1nn2cc(-c3nc4ccccc4o3)nc2s1
InChIKey: NQEPWAFGKZPZIX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 139.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 272.29, ALogP 2.61, HBA 7, HBD 0, PSA 65.45, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cn4nc(C)sc4n3)nc2c1
InChIKey: MFYPHDIADSSPMW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 381.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 270.32, ALogP 3.22, HBA 6, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CSc1nn2cc(-c3nc4cc(C)ccc4o3)nc2s1
InChIKey: VEBVBKWZJDBRJZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 15.16 nM (pChEMBL 7.820000171661377)
Descriptors: MW 302.38, ALogP 3.63, HBA 7, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCCN5CCCC5)cc4o3)nc2s1
InChIKey: VKQUHNNIUYDEJB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 206.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.52, ALogP 3.8, HBA 9, HBD 0, PSA 68.69, QED 0.46
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCc5ccccc5)cc4o3)nc2s1
InChIKey: ADKYFFRLMMKTEJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 74.93 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.48, ALogP 4.9, HBA 8, HBD 0, PSA 65.45, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: OORVSRYPVKKNEE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 318.38, ALogP 3.33, HBA 8, HBD 0, PSA 65.45, QED 0.54
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCc5ccccn5)cc4o3)nc2s1
InChIKey: RWKRLMZAVYXRPL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 654.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.47, ALogP 4.29, HBA 9, HBD 0, PSA 78.34, QED 0.41
Compound (SMILES): CSc1nn2cc(-c3nc4ccc(OCCF)cc4o3)nc2s1
InChIKey: GBULSPRXEFXSIW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 190.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.4, ALogP 3.67, HBA 8, HBD 0, PSA 65.45, QED 0.51