lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-n3ccc(C)n3)c(Oc3cccc(OC(F)(F)F)c3)c2)cc1
InChIKey: ONGXCMPUOIBXKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORc (unknown origin) assessed as inhibition of fluorescein-D22 recruitment by TR-FRET assay
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 559.57, ALogP 5.85, HBA 7, HBD 1, PSA 99.52, QED 0.28
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1O[C@@H]1C[C@@H]2C[C@@H]2C1
InChIKey: DUIXDTSBHJPLIP-PIIMJCKOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as TRAP-220 coactivator peptide recruitment
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 513.4, ALogP 6.35, HBA 3, HBD 1, PSA 72.63, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(=O)NCC(C)(C)O)ccc2Cl)cc1N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H]
InChIKey: DOHADTWEKGOQTE-AYTPARJJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as TRAP-220 coactivator peptide recruitment
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 560.5, ALogP 6.42, HBA 4, HBD 2, PSA 72.88, QED 0.32
Compound (SMILES): O=C1/C(=C/c2coc3ccccc3c2=O)c2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: HHZMLXUEMCFXBW-SFQUDFHCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 434.28, ALogP 6.32, HBA 3, HBD 0, PSA 50.52, QED 0.35
Compound (SMILES): O=C1/C(=C/c2coc3ccc(Br)cc3c2=O)c2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: DJEBOVUGDRHDPD-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.17, ALogP 7.08, HBA 3, HBD 0, PSA 50.52, QED 0.27
Compound (SMILES): CC(C)c1ccc2occ(/C=C3/C(=O)N(c4c(Cl)cccc4Cl)c4ccccc43)c(=O)c2c1
InChIKey: SDAJZYSNXFAZMY-CPNJWEJPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.36, ALogP 7.44, HBA 3, HBD 0, PSA 50.52, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1coc2ccccc2c1=O
InChIKey: DAFFBWCJVXCNBW-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 289.29, ALogP 3.29, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1coc2ccc(Br)cc2c1=O
InChIKey: ACIVDDKOOVHSGS-QPEQYQDCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.19, ALogP 4.05, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1coc2c([N+](=O)[O-])cc(F)cc2c1=O
InChIKey: QUIGXVYFUMKJHU-PJQLUOCWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate incubated with enzyme for 10 mins prior to substrate challenge by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.78, ALogP 4.3, HBA 6, HBD 0, PSA 106.02, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C(=O)N/N=C/c2ccc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c([N+](=O)[O-])c2)c1)C(=O)N/N=C/c1ccc(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c([N+](=O)[O-])c1
InChIKey: ZRSFTHKIHUNASR-FEHCPUDCSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Mus musculus
UniProt: P10649
Assay: Inhibition of mouse GSTM1-1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1213.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CCCCCCCCn1cc(CCCC(=O)NC(CCCCCCCCn2cc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)nn2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)C(C)C)nn1)NC(C)=O)C(N)=O
InChIKey: OHDVHGGRZASCIS-WUUFYEDSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin)
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 3412.14
Compound (SMILES): O=C(O)c1cc(Cn2c(C(=O)O)cc3ccc4ccccc4c32)on1
InChIKey: IWARKPAWPYGVBI-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FPPS (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.3, ALogP 3.23, HBA 5, HBD 2, PSA 105.56, QED 0.59
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP1 cells assessed as reduction in LPS-induced HSP27 Ser78 phosphorylation after 60 mins
Measurement: IC50 = 2139 nM (pChEMBL 5.670000076293945)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: GCFIVUQAQNZDRN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 395.47, ALogP 4.08, HBA 6, HBD 1, PSA 70.02, QED 0.56
Compound (SMILES): Clc1ccc(-c2ccc(-c3nncn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: PHEIMVBULOHDAM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 405.89, ALogP 4.26, HBA 6, HBD 1, PSA 59.12, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nncn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SGQPFUFLNQMOHW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 396.45, ALogP 3.48, HBA 7, HBD 1, PSA 82.91, QED 0.57
Compound (SMILES): Clc1ccc(-c2ccc(-c3ncnn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: JFJJUGQSEOKEKC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.89, ALogP 4.26, HBA 6, HBD 1, PSA 59.12, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nnnn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: TZHVCEXCAKDTMC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 450.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.44, ALogP 2.87, HBA 8, HBD 1, PSA 95.8, QED 0.57
Compound (SMILES): Clc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: AAOLMRSBCMGWDX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 454.96, ALogP 6.02, HBA 5, HBD 1, PSA 46.23, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3F)o2)cc1
InChIKey: BQPDWFAZEVCHPR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 413.46, ALogP 4.22, HBA 6, HBD 1, PSA 70.02, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3Cl)o2)cc1
InChIKey: HUWBRFWESKZLQX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.91, ALogP 4.73, HBA 6, HBD 1, PSA 70.02, QED 0.51
Compound (SMILES): Cc1cc(N2CCNCC2)ccc1-n1ccnc1-c1ccc(-c2ccc(C#N)cc2)o1
InChIKey: DVSQGESVOWVAQI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 409.49, ALogP 4.39, HBA 6, HBD 1, PSA 70.02, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3Br)o2)cc1
InChIKey: ZNOLHBSIGVMJEF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 474.36, ALogP 4.84, HBA 6, HBD 1, PSA 70.02, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3C(F)(F)F)o2)cc1
InChIKey: ZNCDIMHJRBNKSQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 463.46, ALogP 5.1, HBA 6, HBD 1, PSA 70.02, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3-c3cncnc3)o2)cc1
InChIKey: RBQJMWUFXRARTJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.54, ALogP 4.54, HBA 8, HBD 1, PSA 95.8, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)c(Cl)c3)o2)cc1
InChIKey: NZOZJWYMJYUXGF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 429.91, ALogP 4.73, HBA 6, HBD 1, PSA 70.02, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)c(Br)c3)o2)cc1
InChIKey: PMEWPGUEJBPVBO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 474.36, ALogP 4.84, HBA 6, HBD 1, PSA 70.02, QED 0.46
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(C4CCNCC4)cc3)o2)cc1
InChIKey: XFSLOTUELHMEQA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.91, ALogP 5.92, HBA 4, HBD 1, PSA 42.99, QED 0.46
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(C4CCCNC4)cc3)o2)cc1
InChIKey: UUIIAYHWTPAHPU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.91, ALogP 5.92, HBA 4, HBD 1, PSA 42.99, QED 0.46
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(C4CCCCN4)cc3)o2)cc1
InChIKey: AYOKKAGQVOATKD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.91, ALogP 6.27, HBA 4, HBD 1, PSA 42.99, QED 0.44
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(-c4ccncc4)cc3)o2)cc1
InChIKey: AJMLIFIYLIPWOM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 397.87, ALogP 6.51, HBA 4, HBD 0, PSA 43.85, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: MVIWKWWGIPACGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.46, ALogP 1.26, HBA 5, HBD 3, PSA 127.59, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: CNVDNCXHNMHAIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.49, ALogP 1.3, HBA 5, HBD 3, PSA 127.59, QED 0.58
Compound (SMILES): Cl.NCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: DXUUDRQDZTZFHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 271.34, ALogP -0.31, HBA 4, HBD 3, PSA 115.28, QED 0.66
Compound (SMILES): Cl.NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: ACIUUTQNCINQLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 285.37, ALogP -0.27, HBA 4, HBD 3, PSA 115.28, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIKey: RFYGFOLHAAFUFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 513.62, ALogP 2.14, HBA 7, HBD 4, PSA 178.28, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIKey: MBJZVMHVCJVIOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 527.64, ALogP 2.18, HBA 7, HBD 4, PSA 178.28, QED 0.23
Compound (SMILES): N=C(N)NCCCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: JDPBQJNWYNEURR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 313.38, ALogP -0.79, HBA 4, HBD 5, PSA 151.16, QED 0.25
Compound (SMILES): N=C(N)NCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: GUYIJMMRBVHRBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 327.41, ALogP -0.74, HBA 4, HBD 5, PSA 151.16, QED 0.24
Compound (SMILES): CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: DIEPOGFBCQXYFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 456.57, ALogP 1.15, HBA 6, HBD 4, PSA 156.69, QED 0.39
Compound (SMILES): CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LCOPIDQZWOTGDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.59, ALogP 1.19, HBA 6, HBD 4, PSA 156.69, QED 0.36
Compound (SMILES): CC(=O)NC(CCCCN)C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cl
InChIKey: VPEOIRMDCLGEBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 356.45, ALogP -0.42, HBA 5, HBD 4, PSA 144.38, QED 0.44
Compound (SMILES): CC(=O)NC(CCCCN)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.Cl
InChIKey: FYSCRCKFANWSSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.48, ALogP -0.37, HBA 5, HBD 4, PSA 144.38, QED 0.42
Compound (SMILES): CC(=O)NC(CCCCN/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: BSGOFISATRMOMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 598.72, ALogP 2.03, HBA 8, HBD 5, PSA 207.38, QED 0.15
Compound (SMILES): CC(=O)NC(CCCCN/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: RSDQBPBIBVJSTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 612.75, ALogP 2.07, HBA 8, HBD 5, PSA 207.38, QED 0.14
Compound (SMILES): CC(=O)NC(CCCCNC(=N)N)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: WCDQRVLBTKDMHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 398.49, ALogP -0.89, HBA 5, HBD 6, PSA 180.26, QED 0.17
Compound (SMILES): CC(=O)NC(CCCCNC(=N)N)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: WASXWSTUDBTOGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.52, ALogP -0.85, HBA 5, HBD 6, PSA 180.26, QED 0.16
Compound (SMILES): CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: UZGUNONWSHROMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 442.54, ALogP 1.47, HBA 6, HBD 4, PSA 156.69, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: XDPMZMBTERSXMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 357.43, ALogP 1.58, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: UZBQWPUZAIPTQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 357.43, ALogP 1.58, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: RBWYJSXJAJEZIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.54, ALogP 1.7, HBA 7, HBD 3, PSA 153.89, QED 0.33
Compound (SMILES): Nc1nc2ncc(C=O)nc2c(=O)[nH]1
InChIKey: LLJAQDVNMGLRBD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase (SINGLE PROTEIN), Rhodobacter capsulatus
UniProt: O54050
Assay: Inhibition of Rhodobacter capsulatus xanthine dehydrogenase
Measurement: Ki = 103.57 nM (pChEMBL 6.989999771118164)
Descriptors: MW 191.15, ALogP -0.89, HBA 6, HBD 2, PSA 114.62, QED 0.56
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OSGCBACAAGSGET-JHKIWVEHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1204.36
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VCMVZXSKFKFAOO-ANLMXIBWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1218.39
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DZZYRRGVDUQOSP-UTXVBJHASA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1216.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QMCDNJYXERIWBT-MAFOVJSISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1250.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UOIWXMBTAQUPLD-OXVFKXJTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1230.44
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KNKDMDLDZODFSE-JGUWNJGFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1303.5
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PEDMNIAKRCFYLV-AOQRXVJDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1214.4
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(O)CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ABYBGYIGCRAKEK-MPULGSBDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1230.4
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZCKPSFMOAQTUJF-GIDHEQBZSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1242.41
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KDOQBJKFXNUHCE-FKADVXMBSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1256.44
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DWSSUDXCQGGUSN-JXTHBEIKSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1254.46
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GMPDKZHBWSZMLZ-OKAKWAGCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1161.34
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GQKVQVMOAYKSFZ-CBYTXAHFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1191.36
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GHXYOINLRPYYTQ-SXSYIZOFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1199.39
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GGZHOQFHYIJVMH-LHMBHGAWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1213.41
Compound (SMILES): CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZONABCAFAASFGI-JDYXPTCVSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1213.41
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XJNLUQXTCXBGRF-UNALUGIBSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1241.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BDPDXFSIFWZPCE-PHOVXGMNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1298.47
Compound (SMILES): CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)O
InChIKey: CPYWGSQARBYGOQ-NZERKKEWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1326.53
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CC1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ROUIGZVDXBTXSV-XKULFVCRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1324.51
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BPKOEMOLZXHFHL-IMLQWGJDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1360.55
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OQYKQZMXBNQVCH-UUVQMPJPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1260.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YBPFGXOEWSSHEJ-YHWWVESDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1259.44
Compound (SMILES): Cn1c(-c2cn([C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: OXLSSSLDAPCKMJ-DSKKVCCRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 482.47, ALogP 0.52, HBA 11, HBD 4, PSA 151.57, QED 0.32
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1
InChIKey: BVOXXCFSYHFTLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.4, ALogP 3.3, HBA 7, HBD 1, PSA 81.99, QED 0.45
Compound (SMILES): C#Cc1ccn2c(-c3ccnc(SC)n3)c(-c3ccc(F)cc3)nc2n1
InChIKey: SGCIIARCCWAUSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.41, ALogP 3.7, HBA 6, HBD 0, PSA 55.97, QED 0.32
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CC(=O)[O-])nn4)ccn23)n1.[Na+]
InChIKey: CWJBAPFHGXBIMX-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.47, ALogP 3.06, HBA 10, HBD 1, PSA 123.98, QED 0.3
Compound (SMILES): CCOP(=O)(CCn1cc(-c2ccn3c(-c4ccnc(SC)n4)c(-c4ccc(F)cc4)nc3n2)nn1)OCC
InChIKey: FBUBDEOFMHAIPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 568.58, ALogP 5.24, HBA 12, HBD 0, PSA 122.21, QED 0.12
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CCP(=O)([O-])[O-])nn4)ccn23)n1.[Na+].[Na+]
InChIKey: CFRGENDBRVRDEV-UHFFFAOYSA-L
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.47, ALogP 3.15, HBA 10, HBD 2, PSA 144.21, QED 0.19
Compound (SMILES): C#Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1
InChIKey: MVQBKMQIDKFCHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 355.37, ALogP 4.22, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4cn(CCO)nn4)cc3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: HJPSQYDUHYYPLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 442.45, ALogP 3.49, HBA 6, HBD 3, PSA 112.48, QED 0.37
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=O)c4)[nH]3)cc2)nn1
InChIKey: QIWJUGNVLWBVFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 484.49, ALogP 4.06, HBA 7, HBD 2, PSA 118.55, QED 0.34
Compound (SMILES): CCOP(=O)(CCn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=O)c4)[nH]3)cc2)nn1)OCC
InChIKey: DPOVKIPGQXHUQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.54, ALogP 5.76, HBA 8, HBD 2, PSA 127.78, QED 0.2
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4cn(CCP(=O)([O-])[O-])nn4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[Na+].[Na+]
InChIKey: PUELAVBBYKKIPZ-UHFFFAOYSA-L
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.43, ALogP 3.67, HBA 6, HBD 4, PSA 149.78, QED 0.25
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: PHJQPCSZIMNJGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.35, ALogP 3.94, HBA 3, HBD 3, PSA 81.77, QED 0.52
Compound (SMILES): O=C([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1.[Na+]
InChIKey: SOCCKASETRICRR-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 375.36, ALogP 3.94, HBA 3, HBD 3, PSA 98.84, QED 0.5
Compound (SMILES): O=C([O-])c1cc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)ccc1O.[Na+]
InChIKey: AOMXWQNXVBNUEW-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 391.36, ALogP 3.64, HBA 4, HBD 4, PSA 119.07, QED 0.42
Compound (SMILES): O=c1cc(-c2[nH]c(C3CCNCC3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: BQMYSDCMUDBCHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 338.39, ALogP 3.04, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4nnn[n-]4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[K+]
InChIKey: GZPMEQAFSSWIRV-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.39, ALogP 3.42, HBA 5, HBD 3, PSA 116, QED 0.43
Compound (SMILES): CSc1nccc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccc(F)cc2)n1
InChIKey: JEZWGJUZMFFAHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.43, ALogP 4.77, HBA 5, HBD 2, PSA 74.69, QED 0.4
Compound (SMILES): C#Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc(SC)n3)[nH]2)cc1
InChIKey: KUAJRXFNWLHITE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by radiometric assay
Measurement: IC50 = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 386.46, ALogP 5.04, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(Cl)c21
InChIKey: QGMKJGGBQPKFEZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 500.41, ALogP 6.78, HBA 6, HBD 3, PSA 90.38, QED 0.27
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIKey: LCQWFWZJAYSFOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 491.9, ALogP 7.02, HBA 4, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CC1(CC(F)(F)F)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIKey: SYGILGDIMYHKNM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 559.89, ALogP 7.95, HBA 4, HBD 3, PSA 73.83, QED 0.28
Compound (SMILES): CCOC(=O)C1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIKey: NVUZIZACYNLSIB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 549.93, ALogP 6.56, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CCOC(=O)C1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(Cl)c21
InChIKey: QBYHAJNALVUHHL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 558.45, ALogP 6.32, HBA 8, HBD 3, PSA 116.68, QED 0.19
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccccc3)c21
InChIKey: KJDWQOHWRNEFSM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 533.55, ALogP 8.03, HBA 4, HBD 3, PSA 73.83, QED 0.24
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccccc3F)c21
InChIKey: WBPMBNGLZICDSW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 μL containing 15 fmol of P2Y1 receptor (1.7 μg of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 μM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 μg of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 μL of the aqueous solution was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKER (Amersham) Image Reader.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 551.54, ALogP 8.17, HBA 4, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3cccc(F)c3)c21
InChIKey: KVIOQXBUMMLWNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 551.54, ALogP 8.17, HBA 4, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(F)cc3)c21
InChIKey: ZPBLBYOXMYKXNT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 551.54, ALogP 8.17, HBA 4, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(Cl)cc3)c21
InChIKey: ZQDZRBPRKPVLGE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 568, ALogP 8.68, HBA 4, HBD 3, PSA 73.83, QED 0.23
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccc(C(F)(F)F)cc3)c21
InChIKey: DEJGZLRNAUQRJJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 601.55, ALogP 9.05, HBA 4, HBD 3, PSA 73.83, QED 0.2