lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OC
InChIKey: HUQKHTMNNVJCEH-ZEQRLZLVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 76450 nM (pChEMBL 4.119999885559082)
Descriptors: MW 637.67, ALogP 1.43, HBA 11, HBD 3, PSA 195.62, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)c3ccccc32)cc1
InChIKey: NEIASVUIJSXLSS-IBGZPJMESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.5, ALogP 1.9, HBA 7, HBD 3, PSA 151.22, QED 0.26
Compound (SMILES): COC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: IXGKBHNNKBZUSL-AREMUKBSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 600.65, ALogP 2.87, HBA 8, HBD 3, PSA 156.43, QED 0.13
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: IXGKBHNNKBZUSL-SANMLTNESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 600.65, ALogP 2.87, HBA 8, HBD 3, PSA 156.43, QED 0.13
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: VRKFCJLHHOKPIH-AREMUKBSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 65520 nM (pChEMBL 4.179999828338623)
Descriptors: MW 600.65, ALogP 2.87, HBA 8, HBD 3, PSA 156.43, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
InChIKey: YQBGIYDQROGXLK-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 87220 nM (pChEMBL 4.059999942779541)
Descriptors: MW 529.57, ALogP 3.66, HBA 6, HBD 3, PSA 138.33, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccncc1)/C=C/c1ccncc1
InChIKey: DBAIDFYIOZZVFL-ZPUQHVIOSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Cellular Firefly Luciferase Assay (NFkB): The NF-kB activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293T-luc cellular assay) developed for screening inhibitors of NF-kB. This cell line is stably transfected with a luciferase reporter controlled by an NF-kB dependent promoter. The cell is stimulated with tumor necrosis factor alpha (TNFalpha) which activates NF-kB. NF-kB then binds to one of six promoter regions on the cell's DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 236.27, ALogP 2.77, HBA 3, HBD 0, PSA 42.85, QED 0.77
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)CNCCN3c2ccc(C(F)(F)F)cc2)n1
InChIKey: YZMMKSQTJKVXCK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.42, ALogP 4.11, HBA 4, HBD 2, PSA 71.25, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIKey: OFSVTWDVZRNYRW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 426.44, ALogP 4.45, HBA 4, HBD 1, PSA 62.46, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1
InChIKey: OZCMNHNQHPBBRI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.45, ALogP 4.37, HBA 4, HBD 1, PSA 79.53, QED 0.64
Compound (SMILES): NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: JZIOFLIRALQRJW-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 486.49, ALogP 3.23, HBA 6, HBD 3, PSA 102.92, QED 0.49
Compound (SMILES): CNC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: PANKKSHDMMARJO-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 500.52, ALogP 3.49, HBA 6, HBD 3, PSA 88.93, QED 0.48
Compound (SMILES): CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: DXFJWZMNQMYZKB-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 471.48, ALogP 4.29, HBA 5, HBD 2, PSA 76.9, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: SHPLKCRMHIMWRZ-HSZRJFAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 507.53, ALogP 3.71, HBA 6, HBD 2, PSA 93.97, QED 0.55
Compound (SMILES): N#CCN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: ILUPSHMSCWEPQR-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 468.48, ALogP 4.27, HBA 6, HBD 2, PSA 83.62, QED 0.54
Compound (SMILES): OC[C@@H](O)c1cccc(-c2ccc3c(c2)CN(CC2CC2)CCN3c2ccc(C(F)(F)F)cc2)n1
InChIKey: OTLFVFMAOBMXOK-AREMUKBSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 483.53, ALogP 5.16, HBA 5, HBD 2, PSA 59.83, QED 0.51
Compound (SMILES): NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIKey: XVIJUQXXWONJQK-JOCHJYFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 472.47, ALogP 3.83, HBA 5, HBD 3, PSA 102.92, QED 0.54
Compound (SMILES): OC[C@@H](O)c1cccc(-c2ccc3c(c2)CN(Cc2ncc[nH]2)CCN3c2ccc(C(F)(F)F)cc2)n1
InChIKey: MFDGNPAZLBCEPL-RUZDIDTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 509.53, ALogP 4.67, HBA 6, HBD 3, PSA 88.51, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIKey: MUEWXKPDASKSLU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 354.36, ALogP 2.64, HBA 5, HBD 2, PSA 101.57, QED 0.47
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1ccccc1NC(C)=O
InChIKey: AQXUUUJZLZKMQT-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.37, ALogP 1.53, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): COC(=O)C[C@H](NC(=O)C(=O)c1ccccc1NC(C)=O)C(=O)OC
InChIKey: MGPQVZXDXKBJGP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.33, ALogP 0.05, HBA 7, HBD 2, PSA 127.87, QED 0.4
Compound (SMILES): COC(=O)CCNC(=O)C(=O)c1ccccc1NC(C)=O
InChIKey: VXWYPXUQTHCGHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 292.29, ALogP 0.51, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): COC(=O)CCCNC(=O)C(=O)c1ccccc1NC(C)=O
InChIKey: VRYPQELRBCKDFQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 306.32, ALogP 0.9, HBA 5, HBD 2, PSA 101.57, QED 0.34
Compound (SMILES): COC(=O)CCCCCNC(=O)C(=O)c1ccccc1NC(C)=O
InChIKey: SSLNBRSFQNOSBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 334.37, ALogP 1.68, HBA 5, HBD 2, PSA 101.57, QED 0.31
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIKey: BVNNZPOEDGNXSU-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 411.41, ALogP 1.76, HBA 6, HBD 3, PSA 130.67, QED 0.36
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1)C(C)C
InChIKey: QAPYLWQYMWWXHF-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.47, ALogP 2.39, HBA 6, HBD 3, PSA 130.67, QED 0.33
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIKey: FNRHPZBJKBRHFA-QHCPKHFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 487.51, ALogP 2.98, HBA 6, HBD 3, PSA 130.67, QED 0.24
Compound (SMILES): COC(=O)C(C)(C)NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIKey: BRVHNWGYUVERAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 425.44, ALogP 2.15, HBA 6, HBD 3, PSA 130.67, QED 0.35
Compound (SMILES): COC(=O)C[C@H](NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1)C(=O)OC
InChIKey: MWMJYWFRAHLYOS-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 469.45, ALogP 1.3, HBA 8, HBD 3, PSA 156.97, QED 0.28
Compound (SMILES): COC(=O)CCNC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIKey: PLDSTCQZYJTSLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.41, ALogP 1.76, HBA 6, HBD 3, PSA 130.67, QED 0.34
Compound (SMILES): COC(=O)CCCNC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIKey: RBKNWAMPWZEBLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 425.44, ALogP 2.15, HBA 6, HBD 3, PSA 130.67, QED 0.24
Compound (SMILES): COC(=O)C1(NC(=O)c2ccc(NC(=O)C(=O)c3ccccc3NC(C)=O)cc2)CCCC1
InChIKey: CNKHGMWBOOTXSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using serotonin as substrate preincubated with enzyme for 60 mins prior to substrate addition
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.48, ALogP 2.68, HBA 6, HBD 3, PSA 130.67, QED 0.34
Compound (SMILES): C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)OC(C)=O)C3
InChIKey: AWMHMGFGCLBSAY-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 in HEK293T cells by FLIPR based assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 356.42, ALogP 3.9, HBA 5, HBD 0, PSA 65.74, QED 0.47
Compound (SMILES): CNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)c(=O)n2[C@H]1CCOC1
InChIKey: BIYLXMSIYSWZMT-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 520.57, ALogP 5.14, HBA 8, HBD 3, PSA 123.31, QED 0.33
Compound (SMILES): CCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c2)cc2cnc(NC)cc21
InChIKey: BWWSAKOFIQJSSK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 478.53, ALogP 5.19, HBA 7, HBD 3, PSA 114.08, QED 0.36
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)cc2cnc(NC)cc21
InChIKey: RWHKUOWZHDGYHC-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of ERK phosphorylation by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.56, ALogP 5.13, HBA 5, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): CNc1cc2nc(C)c(-c3cc(NC(=O)NC[C@@H](O)C(C)(C)C)c(F)cc3C)cc2cn1
InChIKey: YBTZROQGXQXJCA-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.54, ALogP 4.62, HBA 5, HBD 4, PSA 99.17, QED 0.46
Compound (SMILES): CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)ccc3C)cc2cn1
InChIKey: WLXZGXQZOPTKEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.55, ALogP 5.51, HBA 4, HBD 3, PSA 78.94, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3ccc(F)c(NC(=O)NCCC(C)(C)C)c3)c(C)nc2n1
InChIKey: MWMSJCLJVPGLKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.5, ALogP 4.74, HBA 5, HBD 3, PSA 91.83, QED 0.57
Compound (SMILES): CNc1cc2nc(C)c(-c3ccc(F)c(NC(=O)NCCC(C)(C)C)c3)cc2cn1
InChIKey: MIKNQZDKGNLBRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 409.51, ALogP 5.34, HBA 4, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): CNc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1
InChIKey: KKEKAJKLZLESSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.54, ALogP 5.65, HBA 4, HBD 3, PSA 78.94, QED 0.5
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1cc2cnc(N)nc2nc1C
InChIKey: VEIJBVGMVKSNDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in presence of ATP, MEK1, NADH
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.5, ALogP 4.59, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cnc2n1
InChIKey: JZBKPHTXKRZFGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.5, ALogP 4.74, HBA 5, HBD 3, PSA 91.83, QED 0.57
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ERK phosphorylation measured after 72 hrs by ELISA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 424.52, ALogP 5.05, HBA 5, HBD 3, PSA 91.83, QED 0.53
Compound (SMILES): C#CC1(C#C)C=CC(=O)C(C#N)=C1
InChIKey: OSAKXIAFCPXTGN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 167.17, ALogP 0.83, HBA 2, HBD 0, PSA 40.86, QED 0.5
Compound (SMILES): C#CC1(C=C)C=CC(=O)C(C#N)=C1
InChIKey: GQFHRKAYWMSFGN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 169.18, ALogP 1.38, HBA 2, HBD 0, PSA 40.86, QED 0.44
Compound (SMILES): C#CC1(CC)C=CC(=O)C(C#N)=C1
InChIKey: JHHWHLBJYCYYAA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 171.2, ALogP 1.6, HBA 2, HBD 0, PSA 40.86, QED 0.56
Compound (SMILES): C#CC12C=C(C#N)C(=O)C=C1CCC2
InChIKey: WRPUUSQAMFPAII-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 183.21, ALogP 1.75, HBA 2, HBD 0, PSA 40.86, QED 0.54
Compound (SMILES): C#CC12C=C(C#N)C(=O)C=C1C(C)(C)CC2
InChIKey: SGUQBHILIIKLEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 211.26, ALogP 2.39, HBA 2, HBD 0, PSA 40.86, QED 0.58
Compound (SMILES): C#CC12C=C(C#N)C(=O)C=C1c1ccccc1CC2
InChIKey: IMCDSEHQYWDCNA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.28, ALogP 2.67, HBA 2, HBD 0, PSA 40.86, QED 0.66
Compound (SMILES): C#CC12C=C(C#N)C(=O)C=C1c1c(Cl)cccc1CC2
InChIKey: PZXJIYHKQHDHJL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.73, ALogP 3.32, HBA 2, HBD 0, PSA 40.86, QED 0.68
Compound (SMILES): C#CC12C=C(C#N)C(=O)C=C1c1c(Br)cccc1CC2
InChIKey: XZRSIZIJARFCKL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.18, ALogP 3.43, HBA 2, HBD 0, PSA 40.86, QED 0.69
Compound (SMILES): C#CC12C=C(C#N)C(=O)C=C1c1c(C)cccc1CC2
InChIKey: UFZWJKDCQPJLEW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 259.31, ALogP 2.98, HBA 2, HBD 0, PSA 40.86, QED 0.67
Compound (SMILES): C#CC12C=C(C#N)C(=O)C=C1c1ccccc1C2
InChIKey: QKSWQQCACLLDFS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 231.25, ALogP 2.28, HBA 2, HBD 0, PSA 40.86, QED 0.64
Compound (SMILES): C#CC12C=C(C#N)C(=O)C=C1c1c(Cl)cccc1C2
InChIKey: GYUIEANXINMMDK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.7, ALogP 2.93, HBA 2, HBD 0, PSA 40.86, QED 0.68
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: MNVYCWBZLPRJPH-DYYZXQNHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-QXLPFXRRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC
InChIKey: MGUDEPTZDHRLSZ-MCNIBRDVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.63, ALogP 5.13, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)(C)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: NKVRGJWGMLNVHA-DGVDTQEHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 535.66, ALogP 6.14, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: DXUUBZLPNHDDHL-YFKVPUFHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.6, ALogP 5.45, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: DXUUBZLPNHDDHL-QXLPFXRRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.6, ALogP 5.45, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(F)(F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LHORUJHJKOSXDJ-YUQDSPFASA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 543.59, ALogP 5.75, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XSJRZJQMAINRKX-KGMDJONISA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.55, ALogP 3.69, HBA 8, HBD 4, PSA 165.61, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XIVOBOJQPNEUSC-UXHICEINSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 497.57, ALogP 3.92, HBA 8, HBD 4, PSA 165.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: ZJMQYSXCPARLHG-MSOLQXFVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.51, ALogP 3.14, HBA 8, HBD 4, PSA 165.61, QED 0.11
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: OBMNLLRGDUINGE-CVEARBPZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 441.46, ALogP 2.36, HBA 8, HBD 4, PSA 165.61, QED 0.13
Compound (SMILES): CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XLFMXEPONOVGCN-KGLIPLIRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.4, ALogP 1.58, HBA 8, HBD 4, PSA 165.61, QED 0.16
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CZDMDSMYEOVSIH-AQWUKCDYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 479.55, ALogP 4.72, HBA 7, HBD 3, PSA 145.38, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: SIUKGQNAMYOCLM-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.57, ALogP 4.95, HBA 7, HBD 3, PSA 145.38, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PQVATKARQXQHPW-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.51, ALogP 4.17, HBA 7, HBD 3, PSA 145.38, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WRZKQHFSPIARQF-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.46, ALogP 3.39, HBA 7, HBD 3, PSA 145.38, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: MNVYCWBZLPRJPH-CZQLGGELSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FVUONKJHEPVLSM-RHVSLNNASA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.61, ALogP 5.5, HBA 7, HBD 3, PSA 145.38, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CYQYYSHPNYBPLP-UHAUOVHRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.62, ALogP 4.95, HBA 7, HBD 4, PSA 148.54, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: GLHIIVPBKPMJFL-YFKVPUFHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.62, ALogP 4.05, HBA 7, HBD 5, PSA 168.41, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: IBQCLMOWIXCFEY-AXKWSIDASA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 493.62, ALogP 5.98, HBA 6, HBD 3, PSA 128.31, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)OC
InChIKey: QVEBZSGEOAIWGJ-MCNIBRDVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.63, ALogP 4.56, HBA 9, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)CO
InChIKey: KWNLRMSDTHZRLU-XSZXJSRZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.62, ALogP 4.38, HBA 8, HBD 4, PSA 148.54, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](N)C(=O)O
InChIKey: JZWNYZVVZXZRRH-LUCICDSHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.6, ALogP 4.47, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H](C)[C@H](N)C(=O)O
InChIKey: TUOGAVKNETYDTH-QIGMQCQMSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 537.63, ALogP 4.86, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: TUOGAVKNETYDTH-IKZNXBAASA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.63, ALogP 4.86, HBA 8, HBD 4, PSA 165.61, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: CININUZNJQAHLY-BUELGENWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.58, ALogP 4.08, HBA 8, HBD 4, PSA 165.61, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: HDZUITQPPRNQFX-VWPQPMDRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.59, ALogP 4.31, HBA 8, HBD 4, PSA 165.61, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: IPBQIUXFMHESEL-NSHGMRRFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 483.54, ALogP 3.53, HBA 8, HBD 4, PSA 165.61, QED 0.11
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H](C)[C@H](N)C(=O)O
InChIKey: JWECPZKJJBLTTR-JZXOWHBKSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.49, ALogP 2.75, HBA 8, HBD 4, PSA 165.61, QED 0.13
Compound (SMILES): CCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PEIJVSZKYNNUKV-MOPGFXCFSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.5, ALogP 2.42, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: GVRQXJPLWSCEMT-QUCCMNQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.5, ALogP 2.42, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: QGNSHRQSKZGWBU-QUCCMNQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 505.5, ALogP 2.42, HBA 9, HBD 4, PSA 174.84, QED 0.12
Compound (SMILES): CCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: SARTXBBEXNBKJM-RTWAWAEBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 533.56, ALogP 3.2, HBA 9, HBD 4, PSA 174.84, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: UGPFSBZYXQNTFH-PKTZIBPZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 561.61, ALogP 3.98, HBA 9, HBD 4, PSA 174.84, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: GXPNRLWGDNXGRW-VWNXMTODSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 561.61, ALogP 3.98, HBA 9, HBD 4, PSA 174.84, QED 0.09
Compound (SMILES): CCCCCCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: RWKMEQNTOWIGOI-VWNXMTODSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 561.61, ALogP 3.98, HBA 9, HBD 4, PSA 174.84, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: QFYAJDRMEAIBSH-SXOMAYOGSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCOc1cccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: WQJJSZPJURMPSD-IAPPQJPRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCOc1ccc(CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: IBNSOXBZKPVHNZ-IAPPQJPRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 617.72, ALogP 5.54, HBA 9, HBD 4, PSA 174.84, QED 0.06
Compound (SMILES): CCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FMJWNEQNALGMKR-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.5, ALogP 3.45, HBA 8, HBD 3, PSA 154.61, QED 0.15
Compound (SMILES): CCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: OXBAEVIAVYNLMH-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 517.56, ALogP 4.23, HBA 8, HBD 3, PSA 154.61, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: YBPJQSQZGMFTDC-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.61, ALogP 5.01, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: FDJQCIZKQRKPLN-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.61, ALogP 5.01, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1ccc(CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: LSCJPEVNUYGUBE-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.61, ALogP 5.01, HBA 8, HBD 3, PSA 154.61, QED 0.1
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: RJDYAPVWZJLYAA-PKTZIBPZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 563.6, ALogP 4.96, HBA 8, HBD 3, PSA 154.61, QED 0.09
Compound (SMILES): COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1C1=C(c2c(OC)cccc2OC)c2c(O)cc(C)c(OC)c2C1=O
InChIKey: XKHQDXVISQSJGT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of Kv2.1 channel in human INS1 cells assessed as inhibition of outward K+ current by electrophysiology/patch clamp technique
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 626.66, ALogP 6.15, HBA 10, HBD 2, PSA 129.98, QED 0.2
Compound (SMILES): COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1CC(=O)c1c(OC)c(C)cc(O)c1C(=O)c1c(OC)cccc1OC
InChIKey: DAFHEWKMPBBGIW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of Kv2.1 channel in human INS1 cells assessed as inhibition of outward K+ current by electrophysiology/patch clamp technique
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 644.67, ALogP 5.65, HBA 11, HBD 2, PSA 147.05, QED 0.17
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: JLOITWJNBYVRLW-YFNVFCEMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 transfected in mouse NIH/3T3 MDR1-G185 cells assessed as reduction in daunomycin accumulation after 30 mins by flow cytometry
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 710.73, ALogP 3.11, HBA 14, HBD 1, PSA 187.26, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3O
InChIKey: RKQBXPZSTLHXPR-XFOFPURASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 transfected in mouse NIH/3T3 MDR1-G185 cells assessed as reduction in daunomycin accumulation after 30 mins by flow cytometry
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 636.69, ALogP 3.4, HBA 11, HBD 2, PSA 154.89, QED 0.26