lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]cnc4c3)CC1)O2
InChIKey: RTHUNWLXSUBJET-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human Acetyl-CoA carboxylase 2 expressed in CHO cells after 1 hr by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.47, ALogP 3.15, HBA 6, HBD 1, PSA 93.11, QED 0.67
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VMGLDEBIBHDXQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 2.56, HBA 9, HBD 2, PSA 128.41, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ROBJWIQRQGBAFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.5, ALogP 2.7, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: CFBQPTSLYXMALX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.96, ALogP 3.22, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: BYJMNXISKBEGMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.54, ALogP 2.57, HBA 10, HBD 2, PSA 137.64, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: DOKHKQAPSVBYBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 541.41, ALogP 3.32, HBA 9, HBD 2, PSA 128.41, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: VTNFCZODLYWAOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.51, ALogP 3.58, HBA 9, HBD 2, PSA 128.41, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: XLZPLKDYAYMHNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)OCC)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RGFBJSPEJIIMNV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.58, ALogP 2.74, HBA 11, HBD 2, PSA 154.71, QED 0.26
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(=O)O)ccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: ZACICKPVHVNXJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 506.52, ALogP 2.26, HBA 10, HBD 3, PSA 165.71, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C)cccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RHKYMFDJXMOSJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 128.41, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: WKXKCXMIZAUYBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 564.96, ALogP 4.23, HBA 9, HBD 2, PSA 128.41, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RSOSRONOSYJDHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 598.51, ALogP 4.6, HBA 9, HBD 2, PSA 128.41, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: RIEYPMKWQZWMSS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 514.95, ALogP 3.35, HBA 9, HBD 2, PSA 128.41, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C)c(C)cc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: UHQMCVOXCIEAFP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.57, ALogP 3.18, HBA 9, HBD 2, PSA 128.41, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc(=O)c5ccccc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: MKTURYJRZQGYAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.52, ALogP 1.92, HBA 10, HBD 2, PSA 145.48, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ncncc5[nH]4)nn3C)nc2n(CCC)c1=O
InChIKey: QXSSAXJZEFGCLX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 464.49, ALogP 1.35, HBA 11, HBD 2, PSA 154.19, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4noc(-c5cccc(OC)c5)n4)nn3C)nc2n(CCC)c1=O
InChIKey: OQXWNCXKKYHQJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.55, ALogP 2.74, HBA 12, HBD 1, PSA 147.88, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: BFWGUIMAVHGBDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.47, ALogP 2.82, HBA 9, HBD 2, PSA 136.62, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: GKBPCBTUPPBPDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.92, ALogP 3.47, HBA 9, HBD 2, PSA 136.62, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Br)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: PZXWNFHYCQSQAL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 528.37, ALogP 3.58, HBA 9, HBD 2, PSA 136.62, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: MNIHHYOLPVXGES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 517.47, ALogP 3.84, HBA 9, HBD 2, PSA 136.62, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(OC)ccc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: USFUXWNLUXTWDF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.5, ALogP 2.83, HBA 10, HBD 2, PSA 145.85, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: KZZQMKPCBPMZPV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 501.91, ALogP 3.61, HBA 9, HBD 2, PSA 136.62, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: QCNVCRXSWYLHNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 551.91, ALogP 4.49, HBA 9, HBD 2, PSA 136.62, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5c(C(F)(F)F)cc(C(F)(F)F)cc5[nH]4)no3)nc2n(CCC)c1=O
InChIKey: CGEMHBASDGRUSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.47, ALogP 4.85, HBA 9, HBD 2, PSA 136.62, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)nc2n(CCC)c1=O
InChIKey: QBKBEKACNQYKGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.36, ALogP 0.4, HBA 7, HBD 2, PSA 110.47, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(=O)[nH]n3C)cc2n(CCC)c1=O
InChIKey: XTPGQKWWIMCPGM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 331.38, ALogP 1.01, HBA 6, HBD 2, PSA 97.58, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)nn3C)cc2n(CCC)c1=O
InChIKey: DSNWPXFUFSXEPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.53, ALogP 3.17, HBA 8, HBD 2, PSA 115.52, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)cc2n(CCC)c1=O
InChIKey: NZLUWVFBFQTKLH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.52, ALogP 2.87, HBA 8, HBD 2, PSA 115.94, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)cc2n(CCC)c1=O
InChIKey: LIDSLGCUDZIDST-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.54, ALogP 2.46, HBA 10, HBD 2, PSA 134.4, QED 0.35
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCCCC1)CC2)c1cccs1
InChIKey: MMLFTYMILUDDSF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.48, ALogP 4.88, HBA 3, HBD 2, PSA 39.12, QED 0.62
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCOCC1)CC2)c1cccs1
InChIKey: ALFFEMXVJSGMTD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 327.45, ALogP 3.73, HBA 4, HBD 2, PSA 48.35, QED 0.67
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCSCC1)CC2)c1cccs1
InChIKey: HZFUGRVPOVKIMY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 343.52, ALogP 4.44, HBA 4, HBD 2, PSA 39.12, QED 0.64
Compound (SMILES): N=C(Nc1ccc2c(c1)N(CCN1CC[C@@H](O)C1)CC2)c1cccs1
InChIKey: AVKIYLJMBVXUEY-MRXNPFEDSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.5, ALogP 2.61, HBA 5, HBD 3, PSA 62.59, QED 0.57
Compound (SMILES): N=C(Nc1ccc2c(c1)N(CCNCCO)CC2)c1cccs1
InChIKey: MLBSLQLSQSSWSF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 330.46, ALogP 2.13, HBA 5, HBD 4, PSA 71.38, QED 0.36
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCNC1)CC2)c1cccs1
InChIKey: KLHSRXULOAKIFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 312.44, ALogP 2.91, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): N=C(Nc1ccc2c(c1)N(C1CCNCC1)CC2)c1cccs1
InChIKey: UPJPJWIIGRLJBK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 by calcium flux assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: LGTURXDQKJRHSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant cytoplasmic domain of PDGFRbeta expressed in baculovirus infected Sf21 insect cells assessed as tyrosine phosphorylation treated 30 hrs after infection measured after 48 hrs of post infection by Western blotting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.38, ALogP 3.86, HBA 4, HBD 3, PSA 96.21, QED 0.4
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(-c3ccc(CN)cc3)c21.Cl
InChIKey: KEVOOKUXBPEDEH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 335.37, ALogP 2.21, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OC[C@H](O)CO)cc2)C1=O
InChIKey: MEPDJWRMAAUPBM-VGUPLNMOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human LOX cells assessed as inhibition of ERK phosphorylation by Western blot analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 647.44, ALogP 3.57, HBA 6, HBD 4, PSA 128.2, QED 0.2
Compound (SMILES): CN[C@H]1CC[C@@H](N2CCc3ccc(NC(=N)c4cccs4)cc32)CC1
InChIKey: HGVUTNMCDMGTOE-WOVMCDHWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)OC
InChIKey: QSCWCVPGABUFIS-LURJTMIESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 202.26, ALogP -0.99, HBA 4, HBD 4, PSA 100.23, QED 0.2
Compound (SMILES): C[C@@](CCc1ccc(-c2cccnc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: QRJKJRHFZNJBHB-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 348.42, ALogP 1.99, HBA 5, HBD 2, PSA 96.36, QED 0.61
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(C#N)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: YWHOFPDGCOTMNB-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine incubated for 30 mins prior to substrate addition measured after 60 mins by mass spectrophotometry
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 372.45, ALogP 2.47, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): CC(CCc1ccc(OCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: CSZBEOMPZMRAKF-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening LpxC (UDP-3-O(R-3-hydroxymyristoyl)-GlcNAc deacetylase) using BioTrove Rapid Fire HTS Mass Spectrometry (aNew Lead Discovery and bInflammation and Infectious Disease, cStructural Chemistry, Schering-Plough Research Institute, Kenilworth, N.J. 07033, (BioTrove, Inc. 12 Gill St., Suite 4000, Woburn, Mass. 01801). Briefly, Pseudomonas aeruginosa LpxC enzyme (0.1 nM) purified from E. coli-overexpressing bacteria was incubated at 25° C. in a final volume of 50 ul containing 0.5 uM UDP-3-O(R-3-hydroxydecanoyl)-N-acetylglucosamine, 1 mg/mL BSA, and 50 mM sodium phosphate buffer, pH 8.0 in the presence and absence of inhibitor compound. At the end of 1 hour, 5 ul of 1N HCl was added to stop the enzyme reaction; the plates were centrifuged, and then processed with the BioTrove Rapidfire HTMS Mass Spectrometry System.
Measurement: IC50 = 0.386 nM (pChEMBL 9.40999984741211)
Descriptors: MW 377.46, ALogP 2.51, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GGIDQMXKOSYOHO-RUZDIDTESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening LpxC (UDP-3-O(R-3-hydroxymyristoyl)-GlcNAc deacetylase) using BioTrove Rapid Fire HTS Mass Spectrometry (aNew Lead Discovery and bInflammation and Infectious Disease, cStructural Chemistry, Schering-Plough Research Institute, Kenilworth, N.J. 07033, (BioTrove, Inc. 12 Gill St., Suite 4000, Woburn, Mass. 01801). Briefly, Pseudomonas aeruginosa LpxC enzyme (0.1 nM) purified from E. coli-overexpressing bacteria was incubated at 25° C. in a final volume of 50 ul containing 0.5 uM UDP-3-O(R-3-hydroxydecanoyl)-N-acetylglucosamine, 1 mg/mL BSA, and 50 mM sodium phosphate buffer, pH 8.0 in the presence and absence of inhibitor compound. At the end of 1 hour, 5 ul of 1N HCl was added to stop the enzyme reaction; the plates were centrifuged, and then processed with the BioTrove Rapidfire HTMS Mass Spectrometry System.
Measurement: IC50 = 0.172 nM (pChEMBL 9.760000228881836)
Descriptors: MW 490.62, ALogP 2.7, HBA 7, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: NUJZDOQEEVSPKK-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening LpxC (UDP-3-O(R-3-hydroxymyristoyl)-GlcNAc deacetylase) using BioTrove Rapid Fire HTS Mass Spectrometry (aNew Lead Discovery and bInflammation and Infectious Disease, cStructural Chemistry, Schering-Plough Research Institute, Kenilworth, N.J. 07033, (BioTrove, Inc. 12 Gill St., Suite 4000, Woburn, Mass. 01801). Briefly, Pseudomonas aeruginosa LpxC enzyme (0.1 nM) purified from E. coli-overexpressing bacteria was incubated at 25° C. in a final volume of 50 ul containing 0.5 uM UDP-3-O(R-3-hydroxydecanoyl)-N-acetylglucosamine, 1 mg/mL BSA, and 50 mM sodium phosphate buffer, pH 8.0 in the presence and absence of inhibitor compound. At the end of 1 hour, 5 ul of 1N HCl was added to stop the enzyme reaction; the plates were centrifuged, and then processed with the BioTrove Rapidfire HTMS Mass Spectrometry System.
Measurement: IC50 = 0.0842 nM (pChEMBL 10.069999694824219)
Descriptors: MW 391.45, ALogP 2.32, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: LICRIQHQBZYTRN-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening LpxC (UDP-3-O(R-3-hydroxymyristoyl)-GlcNAc deacetylase) using BioTrove Rapid Fire HTS Mass Spectrometry (aNew Lead Discovery and bInflammation and Infectious Disease, cStructural Chemistry, Schering-Plough Research Institute, Kenilworth, N.J. 07033, (BioTrove, Inc. 12 Gill St., Suite 4000, Woburn, Mass. 01801). Briefly, Pseudomonas aeruginosa LpxC enzyme (0.1 nM) purified from E. coli-overexpressing bacteria was incubated at 25° C. in a final volume of 50 ul containing 0.5 uM UDP-3-O(R-3-hydroxydecanoyl)-N-acetylglucosamine, 1 mg/mL BSA, and 50 mM sodium phosphate buffer, pH 8.0 in the presence and absence of inhibitor compound. At the end of 1 hour, 5 ul of 1N HCl was added to stop the enzyme reaction; the plates were centrifuged, and then processed with the BioTrove Rapidfire HTMS Mass Spectrometry System.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 363.44, ALogP 2.3, HBA 5, HBD 3, PSA 103.7, QED 0.54
Compound (SMILES): C[C@@](CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: DBRUEVNKHQJZOQ-HXUWFJFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening LpxC (UDP-3-O(R-3-hydroxymyristoyl)-GlcNAc deacetylase) using BioTrove Rapid Fire HTS Mass Spectrometry (aNew Lead Discovery and bInflammation and Infectious Disease, cStructural Chemistry, Schering-Plough Research Institute, Kenilworth, N.J. 07033, (BioTrove, Inc. 12 Gill St., Suite 4000, Woburn, Mass. 01801). Briefly, Pseudomonas aeruginosa LpxC enzyme (0.1 nM) purified from E. coli-overexpressing bacteria was incubated at 25° C. in a final volume of 50 ul containing 0.5 uM UDP-3-O(R-3-hydroxydecanoyl)-N-acetylglucosamine, 1 mg/mL BSA, and 50 mM sodium phosphate buffer, pH 8.0 in the presence and absence of inhibitor compound. At the end of 1 hour, 5 ul of 1N HCl was added to stop the enzyme reaction; the plates were centrifuged, and then processed with the BioTrove Rapidfire HTMS Mass Spectrometry System.
Measurement: IC50 = 0.238 nM (pChEMBL 9.619999885559082)
Descriptors: MW 405.47, ALogP 1.77, HBA 6, HBD 3, PSA 120.77, QED 0.35
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O
InChIKey: WXYOTFKPGLXJBW-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta assessed as transactivation activity
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.55, ALogP 6.18, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)[PH](=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: VZYNONIAPDJFNO-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 495.54, ALogP 1.96, HBA 6, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)P(=O)(O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: LZFBCZVLQBRVKH-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 511.54, ALogP 1.67, HBA 6, HBD 5, PSA 154.06, QED 0.29
Compound (SMILES): COP(=O)(O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
InChIKey: BLIAKAQPONHNOO-JOCHJYFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry
Measurement: EC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 525.56, ALogP 2.32, HBA 7, HBD 4, PSA 143.06, QED 0.31
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIKey: LFGACFGWTJMDPZ-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated NAD+ as substrate measured after 2 hrs
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 411.46, ALogP 4.02, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC(Oc1ccccc1Cl)C1=NCCN1
InChIKey: ARHDCTCZSSOSFG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 224.69, ALogP 2.11, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): CC(Oc1ccccc1Br)C1=NCCN1
InChIKey: NFGYJBCMYUYKCI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 269.14, ALogP 2.22, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(Oc1ccccc1C(F)(F)F)C1=NCCN1
InChIKey: BFKLSSIIDDEGQB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 258.24, ALogP 2.47, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): C=C(C)c1ccccc1OC(C)C1=NCCN1
InChIKey: HVCWUSZDSFHZDW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 230.31, ALogP 2.49, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CCOc1ccccc1OC(C)C1=NCCN1
InChIKey: DYQQPAOLMYPZKE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 234.3, ALogP 1.85, HBA 4, HBD 1, PSA 42.85, QED 0.85
Compound (SMILES): CC(Oc1ccccc1OC1CC1)C1=NCCN1
InChIKey: OHLOMHGVALXPJP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 246.31, ALogP 2, HBA 4, HBD 1, PSA 42.85, QED 0.86
Compound (SMILES): C=COc1ccccc1OC(C)C1=NCCN1
InChIKey: OKXLKFXGMFJJAL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 232.28, ALogP 1.98, HBA 4, HBD 1, PSA 42.85, QED 0.79
Compound (SMILES): COc1ccccc1OC(C)C1=NCCN1
InChIKey: SQPFWLZXWYXMCI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 220.27, ALogP 1.46, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): CC(Oc1ccccc1S(C)(=O)=O)C1=NCCN1
InChIKey: BUVSDNNKXQXCRO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 268.34, ALogP 0.86, HBA 5, HBD 1, PSA 67.76, QED 0.88
Compound (SMILES): CC(Oc1ccccc1C=O)C1=NCCN1
InChIKey: UQOROHPPKUMVNP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 218.26, ALogP 1.27, HBA 4, HBD 1, PSA 50.69, QED 0.77
Compound (SMILES): CC(=O)c1ccccc1OC(C)C1=NCCN1
InChIKey: LHYRGWVECGKEOM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 232.28, ALogP 1.66, HBA 4, HBD 1, PSA 50.69, QED 0.8
Compound (SMILES): CC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)C1=NCCN1
InChIKey: YCFVUTASHGKCKL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 342.44, ALogP 4.79, HBA 3, HBD 1, PSA 33.62, QED 0.72
Compound (SMILES): COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
InChIKey: CDCZTLPFRMEYFM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum
Measurement: IC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 338.41, ALogP 3.84, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): CCc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: XIKSNOVEDQVYJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 321.31, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCc1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: CEZYGDRWJZTHFD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.36, ALogP 5.4, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)C)nc2n1
InChIKey: VYVPDPXTAPGXSK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.33, ALogP 4.32, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)C)nc2n1
InChIKey: WGKJHZFPPGJYME-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.38, ALogP 5.96, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)(C)C)nc2n1
InChIKey: NTDAVEUJPUHTMJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 349.36, ALogP 4.49, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(C)C)nc2n1
InChIKey: PMIPXQRJWZEGOT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 407.41, ALogP 6.13, HBA 5, HBD 1, PSA 55.11, QED 0.53
Compound (SMILES): CCC(C)c1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: NCIHCGHFAWJELZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.36, ALogP 4.71, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CCC(C)c1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: HTHSNFGCVGLANY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 407.41, ALogP 6.35, HBA 5, HBD 1, PSA 55.11, QED 0.5
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C3CC3)nc2n1
InChIKey: OPZRICXNHGJKQL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 299.77, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2nc(C3CC3)nc2n1
InChIKey: YIEMJPVAZNEAGQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 299.77, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C3CC3)nc2n1
InChIKey: TZMPAXWVWBRVRY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.32, ALogP 4.07, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C3CC3)nc2n1
InChIKey: JFTBSVDVJGSVIE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.37, ALogP 5.71, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: RIOPTIZLYYUGNM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 323.73, ALogP 3.94, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1
InChIKey: BCARETJUTDWGMW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 337.76, ALogP 4.33, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CCC(F)(F)c1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1
InChIKey: RNZIVYPVHUJBNW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.76, ALogP 4.33, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
InChIKey: DJWKVIKEQRMJEF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.31, ALogP 4.7, HBA 5, HBD 1, PSA 55.11, QED 0.68
Compound (SMILES): CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
InChIKey: PYAJSQKAKKJIPC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 429.37, ALogP 6.34, HBA 5, HBD 1, PSA 55.11, QED 0.48
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: OFUZRRSLIRZBNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.25, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
InChIKey: PHPXBFMLYCJALY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 419.3, ALogP 5.85, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): O=C(O)C(Cc1cccc(F)c1)Oc1ccc(Cl)cc1
InChIKey: LJQZKSLYOTZDFL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)C(Cc1ccc(F)cc1)Oc1ccc(Cl)cc1
InChIKey: SMVSZIQBLBEBJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 294.71, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(F)cc1
InChIKey: IOHVDEGROLNPEM-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 260.26, ALogP 2.9, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1cccc(F)c1
InChIKey: XDSIRAXLOMQZKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 260.26, ALogP 2.9, HBA 2, HBD 1, PSA 46.53, QED 0.9