lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CCN2)CC1
InChIKey: JVAQCWQFAYIGHQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 463.34, ALogP 3.63, HBA 4, HBD 2, PSA 69.61, QED 0.62
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O
InChIKey: XOLKYLRDCOMHDC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.34, ALogP 2.32, HBA 5, HBD 3, PSA 98.71, QED 0.52
Compound (SMILES): CC(C)CCOc1cc(CN(CCC(=O)O)c2cccc(CCC(N)=O)c2)cc(OCCCN)c1
InChIKey: OOBHNYOAEXSLBX-UHFFFAOYSA-N
Target: Granulocyte colony-stimulating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q99062
Assay: Binding affinity to granulocyte colony stimulating factor receptor by SPR biosensor technique
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 485.63, ALogP 3.74, HBA 6, HBD 3, PSA 128.11, QED 0.29
Compound (SMILES): CCC1CC(=O)N(C2CN3CCc4cc(OC)c(OC)cc4C3CC2N)C1
InChIKey: RRMHXFUPTNJEEM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.5, ALogP 1.96, HBA 5, HBD 1, PSA 68.03, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3CCC(C)C3=O)CN1CC2
InChIKey: UORKUFQLSBYWNL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 1.57, HBA 5, HBD 1, PSA 68.03, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)C1CC(N)C(N3C(=O)CCC3C)CN1CC2
InChIKey: ARQNYGOILDZRGJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.47, ALogP 1.71, HBA 5, HBD 1, PSA 68.03, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](C)CC3=O)CN1CC2
InChIKey: NUBNLQCQSWLNCX-STECZYCISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.47, ALogP 1.57, HBA 5, HBD 1, PSA 68.03, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@H](C)CC3=O)CN1CC2
InChIKey: NUBNLQCQSWLNCX-ZCPGHIKRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 359.47, ALogP 1.57, HBA 5, HBD 1, PSA 68.03, QED 0.89
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21
InChIKey: RLHVVFZFOUAZRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 487.52, ALogP 2.49, HBA 9, HBD 3, PSA 153.18, QED 0.37
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21
InChIKey: ITXYPAQDIOJYSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.55, ALogP 3.05, HBA 9, HBD 3, PSA 153.18, QED 0.36
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)cc4)cc3)nc21
InChIKey: QWRBSSZTFVEFQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 543.63, ALogP 3.79, HBA 10, HBD 2, PSA 122.56, QED 0.37
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN[C@H]2CNC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: AHNINDXHAUPKPK-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.44, ALogP 1.71, HBA 6, HBD 6, PSA 160.62, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCc1cccc(C(O)(C(=O)O)C(F)(F)F)c1
InChIKey: UTWQJLCAOQBPBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 455.89, ALogP 5.39, HBA 4, HBD 2, PSA 70.42, QED 0.52
Compound (SMILES): CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(COc4ccc(C[C@H](NC(C)=O)C(=O)O)cc4)cc3)c2)C(C)C)cc1
InChIKey: JDFRKUJJQWZYGD-LHEWISCISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 606.81, ALogP 8.38, HBA 4, HBD 2, PSA 78.87, QED 0.14
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1C(=O)NCc1ccc2ccccc2c1
InChIKey: PHRWNJZNMCODSA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 0.1% BSA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.48, ALogP 4.03, HBA 4, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12
InChIKey: SUQUIWQFSXZDOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 0.1% BSA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 439.51, ALogP 5.37, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1ccccc1
InChIKey: LCYAQTLRAKBEIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.45, ALogP 4.21, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCCC4)c3)cc12
InChIKey: PGEHSPSEYJVHIZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.43, ALogP 3.65, HBA 3, HBD 1, PSA 62.4, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2cccc(COc3ccc4[nH]c(=O)ccc4c3)c2)CC1
InChIKey: XBVZSEJOFIGPTG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.44, ALogP 2.49, HBA 4, HBD 1, PSA 65.64, QED 0.76
Compound (SMILES): CCN(NC(=O)c1cc(F)cc(C(F)(F)F)c1)C(=O)N[C@H](C)c1ncc(C(=O)N2[C@H](C)CC[C@@H]2C)cc1F
InChIKey: KUCVMYOUSWTLEQ-QLFBSQMISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.52, ALogP 4.83, HBA 4, HBD 2, PSA 94.64, QED 0.42
Compound (SMILES): C[C@@H]1CC[C@H](C)N1C(=O)c1cnc([C@@H](C)NC(=O)N(C)NC(=O)c2cc(F)cc(C(F)(F)F)c2)c(F)c1
InChIKey: LUDXAYDGIBSZDR-HZSPNIEDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 527.49, ALogP 4.44, HBA 4, HBD 2, PSA 94.64, QED 0.45
Compound (SMILES): CC(C)N(NC(=O)c1cc(F)cc(C(F)(F)F)c1)C(=O)N[C@H](C)c1ncc(C(=O)N2[C@H](C)CC[C@@H]2C)cc1F
InChIKey: ZYJSNZWPWHEHFL-OWCLPIDISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 555.55, ALogP 5.22, HBA 4, HBD 2, PSA 94.64, QED 0.39
Compound (SMILES): CC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: MFXAMPGHPZUHRQ-UUOWRZLLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1846 nM (pChEMBL 5.734000205993652)
Descriptors: MW 480.87, ALogP 5.77, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: WHGWQZZKOMMVQS-FNZWTVRRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 536.98, ALogP 7.18, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CC(C)(C)CCN1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: HAXRXMINOCSQGA-IDISGSTGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 522.99, ALogP 7.66, HBA 3, HBD 0, PSA 9.72, QED 0.39
Compound (SMILES): CC(C)CNC(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: VTFVYBYNSPOXNS-VFNWGFHPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.81, ALogP 6.38, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): COCCN(C)c1ncc(-c2ccncc2)nc1N1CCCN(C)CC1
InChIKey: IXPHAKRKIKXIRR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 356.47, ALogP 1.76, HBA 7, HBD 0, PSA 57.62, QED 0.78
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: IWZVONVJJGAFAZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.46, ALogP 2.28, HBA 6, HBD 0, PSA 48.39, QED 0.86
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N2CCCCC2)CC1
InChIKey: WDLCISHIIHRLLT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 352.49, ALogP 2.67, HBA 6, HBD 0, PSA 48.39, QED 0.85
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)cnc2N2CCOCC2)CC1
InChIKey: HUUBWXIFFXIWKF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 354.46, ALogP 1.52, HBA 7, HBD 0, PSA 57.62, QED 0.83
Compound (SMILES): c1cc(-c2cnc(N3CCCC3)c(N3CCCNCC3)n2)ccn1
InChIKey: ZGBVRRJEKGMKMJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 324.43, ALogP 1.94, HBA 6, HBD 1, PSA 57.18, QED 0.93
Compound (SMILES): COCCOc1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cc1
InChIKey: AMEXJZCBHRWLSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.42, ALogP 3.12, HBA 5, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)ccc1O
InChIKey: MGGHBVJICDPMQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.36, ALogP 2.81, HBA 5, HBD 3, PSA 111.46, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)cnc2N)cc1
InChIKey: HEDOSACWDNNIEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 333.35, ALogP 2.83, HBA 5, HBD 2, PSA 100.46, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCCO4)cnc2N)cc1
InChIKey: KZIAPYGEPOIFQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.37, ALogP 2.87, HBA 5, HBD 2, PSA 100.46, QED 0.76
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Oc3ccccc3)cc2)nc1-c1ccc(Cl)cc1
InChIKey: ISRQTYUCKOQIQL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.91, ALogP 6.55, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(CC(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WFCYKDYHKUFRLH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.96, ALogP 6.47, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(C(Cc2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: SGEBFVPESSRQLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 433.96, ALogP 6.47, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): O=C1NC2CNCCN2c2ccc(Cl)cc21
InChIKey: CWJOBEOKOYQOQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CNCCN2c2cccc(C(F)(F)F)c21
InChIKey: CPBBZDMJHAFAHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 271.24, ALogP 1.18, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C1NC2CNCCN2c2c(Cl)cccc21
InChIKey: JWBQIOLFSHCCDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CCNCCN2c2ccccc21
InChIKey: OCAKADOGXISKBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 217.27, ALogP 0.56, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): Cc1cccc2c1C(=O)NC1CCNCCN21
InChIKey: IDTOIAGIXRXDMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CCNCCN2c2cccc(Cl)c21
InChIKey: HWBGCKUNZQBLGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 251.72, ALogP 1.21, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)N1CCNCCC1NC2=O
InChIKey: ZNXTUFJZAOLJDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CC(C)CCOc1cc(OCCCN)cc(-c2ccc(CCC(=O)O)c(CCC(N)=O)c2)c1
InChIKey: GTLQEALGUVPBNN-UHFFFAOYSA-N
Target: Granulocyte colony-stimulating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q99062
Assay: Binding affinity to granulocyte colony stimulating factor receptor by SPR biosensor technique
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.58, ALogP 3.94, HBA 5, HBD 3, PSA 124.87, QED 0.35
Compound (SMILES): CCc1ccc(-c2nc(-c3ccccc3OC)sc2CC(=O)O)cc1
InChIKey: XIUQHSXLOAMGAZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.44, ALogP 4.68, HBA 4, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc(Br)cc2)c(CC(=O)O)s1
InChIKey: JVTPTFHQBUDXCQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.29, ALogP 4.88, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(OC)cc3)c(CC(=O)O)s2)cc1
InChIKey: WRJKYGUBCWICIK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 355.42, ALogP 4.12, HBA 5, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](CF)CC3=O)CN1CC2
InChIKey: GUYMHFIHHOEFOA-ZCPGHIKRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 377.46, ALogP 1.52, HBA 5, HBD 1, PSA 68.03, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@H](CF)CC3=O)CN1CC2
InChIKey: GUYMHFIHHOEFOA-STECZYCISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 377.46, ALogP 1.52, HBA 5, HBD 1, PSA 68.03, QED 0.86
Compound (SMILES): CC(C)C(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: VBAWDRHGTRISOC-XPZSDMQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 651.82, ALogP 4.31, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: CIMXZVURQFXWNX-MLVZTVGHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 651.82, ALogP 4.45, HBA 11, HBD 5, PSA 155.04, QED 0.12
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
InChIKey: MOWBUOOHZBNNQZ-SONRMIBWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 386.46, ALogP 0.51, HBA 8, HBD 4, PSA 139.18, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1
InChIKey: ZXGQCEYIWIQYRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.58, ALogP 3.14, HBA 9, HBD 3, PSA 139.19, QED 0.34
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc21
InChIKey: URYMFNIQUUIFIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 515.58, ALogP 3.09, HBA 9, HBD 2, PSA 130.4, QED 0.4
Compound (SMILES): CCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1
InChIKey: QRYDPOHAXNITJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 543.63, ALogP 3.92, HBA 9, HBD 3, PSA 139.19, QED 0.27
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21
InChIKey: JDTLYBGUQBBSSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 558.65, ALogP 2.68, HBA 10, HBD 3, PSA 142.43, QED 0.28
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCc5ccccn5)cc4)cc3)nc21
InChIKey: XAANLSVGMMQAAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 592.66, ALogP 3.76, HBA 10, HBD 3, PSA 152.08, QED 0.23
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN5CCN(C)CC5)cc4)cc3)nc21
InChIKey: PRNOUMSQOOBTIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 613.73, ALogP 2.37, HBA 11, HBD 3, PSA 145.67, QED 0.26
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCCN(C)C)cc4)cc3)nc21
InChIKey: FUDRVRQHDVLJRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 572.67, ALogP 3.07, HBA 10, HBD 3, PSA 142.43, QED 0.24
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1N1CC(=O)NS1(=O)=O
InChIKey: YLNOMGVKHWICPM-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.61, ALogP 2.31, HBA 6, HBD 3, PSA 141.33, QED 0.34
Compound (SMILES): O=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1
InChIKey: WPUFGGKRENZYJA-UNMCSNQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 521.6, ALogP 4.6, HBA 7, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): Cc1cc(CC(NS(=O)(=O)c2cccc(F)c2)C2=N[C@H](CCOc3ccccc3S(C)(=O)=O)CN2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: KKLWOJSLYYMENS-WQYTUBPHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 692.81, ALogP 2.16, HBA 10, HBD 3, PSA 177.17, QED 0.26
Compound (SMILES): Cc1sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)cc1C1CC(=O)NS1(=O)=O
InChIKey: GCOPYKKHCWWQFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 559.74, ALogP 4.02, HBA 7, HBD 2, PSA 112.65, QED 0.45
Compound (SMILES): CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: ONYZBXNUJWRHLM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.48, ALogP 4.77, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CCC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: BUWAGMJUQPCWLH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 417.51, ALogP 5.16, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCCC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: BWFKJMIVJDOCKH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.53, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: HSHFSMZZWDOMPK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 445.56, ALogP 5.8, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: VUOTYLYHWXXTFU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Noncompetitive inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.51, ALogP 3.12, HBA 7, HBD 2, PSA 114.18, QED 0.45
Compound (SMILES): CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
InChIKey: AGCQXBIRJFMROF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 546.92, ALogP 4.52, HBA 8, HBD 2, PSA 135.62, QED 0.32
Compound (SMILES): CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
InChIKey: SVFYJCBQFDFOBM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 547.91, ALogP 3.91, HBA 9, HBD 2, PSA 148.51, QED 0.33
Compound (SMILES): CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: BSTTUUBZUYRDAK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 546.92, ALogP 3.35, HBA 9, HBD 2, PSA 140.3, QED 0.34
Compound (SMILES): O=C(NC1CCCCC1)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: OQSLHWUZEPBLOA-MWTRTKDXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.85, ALogP 7.05, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): O=C(NC1CCC1)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: BVGCJYLWSMDDMH-SZNDQCEHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 437.8, ALogP 6.27, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=S(=O)(NC1CCCCC1)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: ITZYSOSIYSLLLF-OFNKIYASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.91, ALogP 6.61, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): O=S(=O)([C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)N1CCCCC1
InChIKey: VDSGSYWIJMZIBT-KNQAVFIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 487.88, ALogP 6.17, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): c1cc(-c2cnc(N3CCCC3)c(N3CCNCC3)n2)ccn1
InChIKey: GTMYXOHGZNMQRC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.41, ALogP 1.55, HBA 6, HBD 1, PSA 57.18, QED 0.93
Compound (SMILES): NC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: CZDVCQWECKGDSI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 324.43, ALogP 2.07, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): CNC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: BHXHPVOSRRLEOM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.46, ALogP 2.33, HBA 6, HBD 1, PSA 57.18, QED 0.92
Compound (SMILES): NCC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: URKCEACRGZFFGD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.46, ALogP 2.31, HBA 6, HBD 1, PSA 71.17, QED 0.92
Compound (SMILES): CNCC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: VSJIBTMWOISLSW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.49, ALogP 2.57, HBA 6, HBD 1, PSA 57.18, QED 0.89
Compound (SMILES): O=C(Nc1nonc1NC(=O)C1CCCCC1)C1CCCCC1
InChIKey: XGBQFTGXMMIEBM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.39, ALogP 3.11, HBA 5, HBD 2, PSA 97.12, QED 0.89
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cccc4c3OCO4)cnc2N)cc1
InChIKey: UBOGEBHIZSQBBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 in human HT29 cells assessed as blockade of etoposide-induced DNA damage-activated enzyme phosphorylation by Western bloting
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 2.83, HBA 5, HBD 2, PSA 100.46, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cccc4c3OCCO4)cnc2N)cc1
InChIKey: SFVZBTIIFQYQOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.37, ALogP 2.87, HBA 5, HBD 2, PSA 100.46, QED 0.76
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3scc4c3OCCO4)cnc2N)cc1
InChIKey: AWUXFIAHZKNRJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 in human HT29 cells assessed as blockade of etoposide-induced DNA damage-activated enzyme phosphorylation by Western bloting
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.4, ALogP 2.93, HBA 6, HBD 2, PSA 100.46, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3csc4ccccc34)cnc2N)cc1
InChIKey: QQFIGEGTDUUOMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 4.31, HBA 4, HBD 2, PSA 82, QED 0.58
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cc4ccccc4s3)cnc2N)cc1
InChIKey: XDEUZRYXPNUQCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.43, ALogP 4.31, HBA 4, HBD 2, PSA 82, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(-c2ccsc2)cnc1N
InChIKey: SWWFGVJKDDSLHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 248.31, ALogP 2.57, HBA 5, HBD 1, PSA 65.21, QED 0.85
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: HIEUVNLETVQMHD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.93, ALogP 6.27, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)C2CCCCC2)nc1-c1ccc(Cl)cc1
InChIKey: MXGOWUYGDYVRFT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.98, ALogP 6.8, HBA 3, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIKey: RSXKKNQRSFGEQT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 454.38, ALogP 6.92, HBA 3, HBD 1, PSA 50.19, QED 0.34
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIKey: KFYBMRFCSOFQBV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.92, ALogP 6.41, HBA 3, HBD 1, PSA 50.19, QED 0.38
Compound (SMILES): O=C1NC2CNCCCN2c2cccc(Cl)c21
InChIKey: HRJQEYYNXILSJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 251.72, ALogP 1.21, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Br)cc3)c(CC(=O)O)s2)cc1
InChIKey: PBPUOQZGEOIADY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.29, ALogP 4.88, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2nc(-c3ccc(Br)cc3)c(CC(=O)O)s2)cc1
InChIKey: AVBDLXHPWWYFRM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 417.33, ALogP 4.93, HBA 4, HBD 1, PSA 53.43, QED 0.64
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Cl)cc3)sc2CC(=O)O)cc1
InChIKey: RGLRLYSWAHNUMP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.83, ALogP 4.77, HBA 4, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(Cl)cc3)sc2CC(=O)O)c(C)c1
InChIKey: VWSJEDVSDWDFCE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 357.86, ALogP 5.37, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: WNGOHXAHAKLKAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 295.36, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: PVXCJLYUBIIIAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 313.35, ALogP 4.24, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Nc1nc(N[C@H](CO)Cc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](n2cccn2)[C@@H](O)[C@H]1O
InChIKey: MDZKPLSGDDFSOX-JZFYCYHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.5, ALogP 0.53, HBA 11, HBD 5, PSA 160.16, QED 0.27
Compound (SMILES): Cc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: LKBHTUWEPYNFEX-SQIBXOBRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 464.53, ALogP 0.84, HBA 11, HBD 5, PSA 160.16, QED 0.27
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C(C)(C)C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: UVLGOYYWYHFWSY-XPZSDMQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 665.84, ALogP 4.7, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc21
InChIKey: KQSIJQWEUOVQTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 502.54, ALogP 3.18, HBA 10, HBD 2, PSA 136.39, QED 0.38
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: JYBBCFSRQXKJMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 485.59, ALogP 3.05, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): O=C1CN(c2c(O)cc(CC3CCCCC3)cc2F)S(=O)(=O)C1
InChIKey: VTRAIAOHBBZALV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.4, ALogP 2.37, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CS(=O)(=O)OC1C(Cl)CCCC1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1
InChIKey: YNGRFRCHJRRWBC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 451.95, ALogP 1.41, HBA 7, HBD 1, PSA 118.05, QED 0.53
Compound (SMILES): O=C1CN(c2cc(-c3ccc[nH]3)ccc2O)S(=O)(=O)N1
InChIKey: RSUVULGQJUHZHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.3, ALogP 0.57, HBA 4, HBD 3, PSA 102.5, QED 0.75
Compound (SMILES): COc1ccc2cc(O)c(N3CC(=O)[N-]S3(=O)=O)cc2c1.[K+]
InChIKey: VNZJSKSPUIMEKC-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 308.32, ALogP 0.74, HBA 5, HBD 2, PSA 95.94, QED 0.85
Compound (SMILES): O=C1CN(Cc2ccc(-c3cccc(N4CCc5ccc(F)cc54)c3)cc2)S(=O)(=O)N1
InChIKey: OZTZFUAEFBRCJJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.5, ALogP 3.36, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NC(CC1CC1)c1ccccc1
InChIKey: NQTJTVQCLHETBE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 443.54, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CC(C)(O)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: XLEYZHTVSAIJHV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 461.56, ALogP 4.91, HBA 4, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WOEOAMPTNIVKGR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 465.55, ALogP 5.8, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCCc1ccccc1
InChIKey: BZUNQYCTNHWATL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.26, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: CPQOSUWWNIIIDN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 547.91, ALogP 2.74, HBA 10, HBD 2, PSA 153.19, QED 0.33
Compound (SMILES): CCN(NC(=O)c1cc(OC)no1)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: UYYBPFJNCYLYGI-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 561.94, ALogP 3.3, HBA 10, HBD 2, PSA 153.19, QED 0.32
Compound (SMILES): CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(Cl)c2-c2noc(C)n2)cc1F
InChIKey: SUCCCVCWVFUCKF-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 549.31, ALogP 5.24, HBA 6, HBD 2, PSA 113.25, QED 0.33
Compound (SMILES): CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
InChIKey: WSYWAJANOQVTAT-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 532.86, ALogP 4.72, HBA 6, HBD 2, PSA 113.25, QED 0.36
Compound (SMILES): CC(C)CCNS(=O)(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIKey: KSDRPQTZVHRPOI-KNQAVFIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 489.9, ALogP 6.32, HBA 3, HBD 1, PSA 49.41, QED 0.49