lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UCYOUFWURNXRNU-IRXDYDNUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 446.52, ALogP 2.34, HBA 10, HBD 1, PSA 110.84, QED 0.49
Compound (SMILES): Nc1cc(N2CCN3C[C@@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: KCBHYTGVXJMZQY-ROUUACIJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 445.53, ALogP 2.95, HBA 9, HBD 1, PSA 97.95, QED 0.5
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: LQXFZCGWDUOTIA-CVEARBPZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1
InChIKey: SUKPQDCQTRREQV-IALFWVKVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.49, ALogP 3.81, HBA 3, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
InChIKey: WFQHVWNFYYLZHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.82, ALogP 4.69, HBA 3, HBD 0, PSA 21.06, QED 0.43
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4ccncc4)Cc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: JADPCYBCKXAUQF-RPWUZVMVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 551.66, ALogP 2.75, HBA 12, HBD 1, PSA 130.63, QED 0.31
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnn(C)n2)cc1
InChIKey: OMBKLIDWTOUDSR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor expressed in CHO cells assessed as inhibition of des-arg10-kallidin-induced increase in cytosolic calcium level by FLIPR assay
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 490.93, ALogP 4.76, HBA 8, HBD 2, PSA 121.41, QED 0.38
Compound (SMILES): COc1ccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC
InChIKey: JRCSJLWBWPGQBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.54, ALogP 4.54, HBA 7, HBD 0, PSA 79.65, QED 0.38
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnnn2C)cc1
InChIKey: LDODQIRPEQMWDH-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Displacement of [3H]des-arg10 kallidin from rat bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.93, ALogP 4.76, HBA 8, HBD 2, PSA 121.41, QED 0.38
Compound (SMILES): Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CCN3C2)cc2nc(-c3ccco3)nn12
InChIKey: PBCJOWCRGLEVGM-QFBILLFUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.55, ALogP 3.25, HBA 9, HBD 2, PSA 100.75, QED 0.42
Compound (SMILES): COC(=O)c1nc(Cl)c(N2CCN3C[C@H](CNc4nc(N)n5nc(-c6ccco6)nc5n4)CC[C@@H]3C2)nc1N
InChIKey: ZWAOHIHABZNLAE-QWHCGFSZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 555, ALogP 1.19, HBA 15, HBD 3, PSA 191.74, QED 0.29
Compound (SMILES): COC(=O)c1ccc(C)cc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: HHMJLNAXDAMZDZ-GOSISDBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor expressed in CHO cells assessed as inhibition of des-arg10-kallidin-induced increase in cytosolic calcium level by FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 442.52, ALogP 5.18, HBA 6, HBD 2, PSA 104.11, QED 0.49
Compound (SMILES): Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4ncccn4)CCN3C2)nc2nc(-c3ccco3)nn12
InChIKey: BBVRFFOGAIOFTE-LSDHHAIUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.51, ALogP 1.16, HBA 12, HBD 2, PSA 139.42, QED 0.46
Compound (SMILES): Nc1nc(NC[C@H]2CC[C@@H]3CN(c4ncccn4)CCN3C2)nc2nc(-c3ccco3)nn12
InChIKey: BBVRFFOGAIOFTE-HUUCEWRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.51, ALogP 1.16, HBA 12, HBD 2, PSA 139.42, QED 0.46
Compound (SMILES): COC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: AFGWMUJUAMFDHR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor expressed in CHO cells assessed as inhibition of des-arg10-kallidin-induced increase in cytosolic calcium level by FLIPR assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.36, ALogP 5.87, HBA 6, HBD 2, PSA 104.11, QED 0.41
Compound (SMILES): Cn1nc(C(F)(F)F)c(CN2CCN3C[C@@H](CNc4nc(N)n5nc(-c6ccco6)nc5n4)CC[C@@H]3C2)c1Cl
InChIKey: ANYPNSMNRSQVDF-ZIAGYGMSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 565.99, ALogP 2.78, HBA 12, HBD 2, PSA 131.46, QED 0.36
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: ALKZGOAMUXQFJR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor expressed in CHO cells assessed as inhibition of des-arg10-kallidin-induced increase in cytosolic calcium level by FLIPR assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 483.36, ALogP 5.87, HBA 6, HBD 2, PSA 104.11, QED 0.41
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCO
InChIKey: YXFCZGALFBWWGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.45, ALogP 3.42, HBA 6, HBD 2, PSA 80.04, QED 0.63
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: VNWXBCDASDHBCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.48, ALogP 4.08, HBA 6, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCO
InChIKey: RLQYLEQINVCBOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.48, ALogP 3.81, HBA 6, HBD 2, PSA 80.04, QED 0.59
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: KSKJDFBKCIYONL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 357.21, ALogP 3.43, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DHZFLMFKNHLHJP-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 302.33, ALogP 2.65, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: QCDYOIZVELGOLZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant N-terminal GST/His6-tagged human FLT3 ITD mutant (571 to 993 residues) expressed in Sf9 insect cells incubated for 1 hr by LanthaScreen assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: WOINYYVWAXSXMQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.83, ALogP 5.11, HBA 3, HBD 4, PSA 95.83, QED 0.4
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: UXMFBYKMSDEWOW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.29, ALogP 5.22, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): CC(C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PDMQYVHANUXWTR-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.26, ALogP 1.78, HBA 4, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: OSIDXFCEXZWGRW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 411.39, ALogP 5.47, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(O)c4)cc3)c12
InChIKey: OPTYQCYBVIBKCC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 359.39, ALogP 4.16, HBA 4, HBD 5, PSA 116.06, QED 0.38
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: MPVGZUGXCQEXTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: HQPNLIKXAPLWBQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1F
InChIKey: OJDNHAXBNCOFRF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: JBAAMDZTSDRVLV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.38, ALogP 5.61, HBA 3, HBD 4, PSA 95.83, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: IVHRCPVPOXPVMJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 588.87, ALogP 9.65, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COCCCCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: ABMZPRJSVFWQHA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 580.81, ALogP 8.53, HBA 6, HBD 1, PSA 86.58, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: GKFYIXXLQZISEA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 690.93, ALogP 10.5, HBA 6, HBD 1, PSA 86.58, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)c1ccccc1
InChIKey: WJRYXBOSWWOCBF-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 614.83, ALogP 9.3, HBA 6, HBD 1, PSA 86.58, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AJHQQNUVUCZRJN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 577.77, ALogP 7.51, HBA 7, HBD 1, PSA 110.37, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: ANLYQPBTEGWYHJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant group 2A phospholipase A2 by fluorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.55, ALogP 6.03, HBA 4, HBD 1, PSA 68.12, QED 0.36
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: WOELYKNPIBVROK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS cells by reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.52, ALogP 4.96, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIKey: AFFHOAOTWZWBLF-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 633.87, ALogP 9.07, HBA 7, HBD 1, PSA 110.37, QED 0.08
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: MUUMAOMIQCDWLM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.44, ALogP 4.77, HBA 4, HBD 4, PSA 105.06, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: CQQHPXAPMGAALV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.58, ALogP 5.24, HBA 5, HBD 4, PSA 108.3, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: GRFMNFFXDFTYNV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.58, ALogP 4.48, HBA 6, HBD 4, PSA 117.53, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C)cc2)c1
InChIKey: KXGKWKJLQVNQML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.44, ALogP 4.77, HBA 4, HBD 3, PSA 84.97, QED 0.48
Compound (SMILES): Nc1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: KHQLSBOHZQJRPC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 224.27, ALogP 2.39, HBA 3, HBD 3, PSA 80.72, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(F)c4[nH]nc(N)c34)cc2)c1
InChIKey: NSKBZEAMNHXVRQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(Br)c4[nH]nc(N)c34)cc2)c1
InChIKey: KJIQOAPOQQAKNT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 436.31, ALogP 5.53, HBA 3, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2c1[nH]c1ccccc12
InChIKey: CTDCVGDSVHUYMA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.42, ALogP 4.23, HBA 3, HBD 2, PSA 43.95, QED 0.54
Compound (SMILES): CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIKey: MSGQUTXPOGRULO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid BH3 peptide from human Mcl1 by FP-based binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 679.82, ALogP 3.78, HBA 8, HBD 4, PSA 164.55, QED 0.16
Compound (SMILES): CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: XUJQPDQURBZEGJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 670.7, ALogP 7.62, HBA 4, HBD 2, PSA 115.22, QED 0.13
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)c4ccccc4)cc3)c12
InChIKey: ZBWAOEUPXWDTQS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 328.38, ALogP 4.06, HBA 3, HBD 3, PSA 83.8, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4=O)c4[nH]nc(N)c34)cc2)c1
InChIKey: LXNNTWRSZCNLBX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.56, ALogP 4.77, HBA 5, HBD 4, PSA 125.37, QED 0.3
Compound (SMILES): COCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: CPMMIVUAUOMULB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 431.5, ALogP 4.79, HBA 5, HBD 4, PSA 114.29, QED 0.31
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: UXMNYFJHEBEDJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.46, HBA 3, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: SPMHGQZFMNZCBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12
InChIKey: OPVYNMNWPXOEJX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 349.42, ALogP 4.52, HBA 4, HBD 4, PSA 95.83, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN(C)C)c4[nH]nc(N)c34)cc2)c1
InChIKey: KHIGYHIMVWQYPO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.54, ALogP 4.7, HBA 5, HBD 4, PSA 108.3, QED 0.33
Compound (SMILES): CCN(CC)CCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12
InChIKey: ILTQFFVJLSZIER-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.59, ALogP 5.49, HBA 5, HBD 4, PSA 108.3, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn2)cc1
InChIKey: VCRJPKGMKUCDMV-BAQBVXSRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 656.76, ALogP 4.54, HBA 10, HBD 1, PSA 137.02, QED 0.17
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)NC4CCCC4)cc3)c12
InChIKey: XUAVZPFKUWDJJL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 335.41, ALogP 3.88, HBA 3, HBD 4, PSA 95.83, QED 0.58
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4CCCCC4)cc3)c12
InChIKey: ICAGRINJJFYTOB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.42, ALogP 4.33, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: TWVXVSDWFBDEBO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.55, ALogP 4.6, HBA 5, HBD 4, PSA 108.3, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCN(C)CC4)c4[nH]nc(N)c34)cc2)c1
InChIKey: ZWLPFMJOMZEBOD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.59, ALogP 4.51, HBA 5, HBD 4, PSA 102.31, QED 0.34
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIKey: HUJXISJLAPAFBO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human skin chymase
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.84, ALogP 5.57, HBA 3, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIKey: VVCCQOIZUNRHOM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: DMTDZFGYURLLKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCCCNC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: FFNPFJOEAUFBBY-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 289.29, ALogP 2.18, HBA 4, HBD 2, PSA 105.1, QED 0.28
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: RPCMGDNNIFRGGQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: XTKIFGMBONJHTF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCOC(COCc1ccccc1)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: YHFOQUQUEBKFBJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.73, ALogP 7.71, HBA 6, HBD 1, PSA 86.58, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: ZVVIKPIHXSNXJY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: BNFKHGHCITYDOT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.44, ALogP 5.02, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)C(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIKey: MNNQUOGSPWMWDF-WRURNZQNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.5, ALogP -0.42, HBA 13, HBD 1, PSA 188.23, QED 0.36
Compound (SMILES): C[N+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: QTWQZQOULZVQSB-UOQVMRJOSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.56, ALogP 4.7, HBA 1, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): C[N+]1(CC(=O)c2cccc(F)c2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: XONNUPKRLWJHEZ-HSGLFRJESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Activity at muscarinic M3 receptor in Albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced contraction
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 494.54, ALogP 4.47, HBA 2, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): C[N+]1(CC(=O)c2ccsc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: RCWPNVPTHVJCPA-WNEYBHKTSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Activity at muscarinic M3 receptor in Albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced contraction
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 482.58, ALogP 4.4, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: BJRPPNOJYFZSLY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 435.52, ALogP 4.66, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): [N-]=[N+]=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: UZEFHQIOSJWWSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 198.21, ALogP 1.28, HBA 3, HBD 1, PSA 108.92, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1cccs1
InChIKey: PUMCLQFZOLPQOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.5, ALogP 3.58, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QGAJDSWCAJPCOD-XNBWIAOKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 584.56, ALogP -0.49, HBA 15, HBD 1, PSA 214.53, QED 0.28
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QGAJDSWCAJPCOD-BMXMUORJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 584.56, ALogP -0.49, HBA 15, HBD 1, PSA 214.53, QED 0.28
Compound (SMILES): O=C(O)Cc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
InChIKey: XTKJJTSBXITZND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human placenta PPAR delta expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 502.2, ALogP 6.35, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl
InChIKey: NQIYGYDPRBEUAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human adipose tissue PPAR gamma expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.71, ALogP 7.55, HBA 3, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): Cc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: KIIKIXRVFFFNJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human adipose tissue PPAR gamma expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.3, ALogP 7.21, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: QAZLXIBIOAGZNF-UXXRCYHCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 416.41, ALogP -2.77, HBA 11, HBD 5, PSA 190.25, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: QAZLXIBIOAGZNF-GZBLMMOJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.41, ALogP -2.77, HBA 11, HBD 5, PSA 190.25, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: UJXRTXMHXLXLOL-HABKJSAYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 386.39, ALogP -2.13, HBA 10, HBD 4, PSA 170.02, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: LRXFNZWLYRPLKR-AAVRWANBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.39, ALogP -2.13, HBA 10, HBD 4, PSA 170.02, QED 0.43
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: DLFIQCGXPLUMEB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.53, ALogP 4.9, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1
InChIKey: IIQIBRLYHGPETH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 254.27, ALogP -0.59, HBA 6, HBD 2, PSA 111.1, QED 0.76
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: PPZQHODYVASSTK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.97, ALogP 5.55, HBA 2, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(F)c2)CC1
InChIKey: HWCBLDPYKRZMKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.52, ALogP 5.04, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5Cl)[C@@]12O
InChIKey: QXYDZMCSKWWXDZ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 458.85, ALogP -0.95, HBA 10, HBD 3, PSA 148.82, QED 0.24
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5N=[N+]=[N-])[C@@]12O
InChIKey: UDHMWSSOLHESKJ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 465.42, ALogP -0.88, HBA 11, HBD 3, PSA 197.58, QED 0.14
Compound (SMILES): CC(C)(C)[C@@H]1CC2OC(=O)C34OC5OC(=O)[C@H](O)C51[C@@]23CC1OC(=O)[C@](C)(O)[C@@]14O
InChIKey: CXKDMDVEHLPRGY-SEYONYFISA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.4, ALogP -1.23, HBA 10, HBD 3, PSA 148.82, QED 0.32
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(=O)C(=O)OC6O[C@]4(C(=O)O5)[C@]21O
InChIKey: RHHKORAMUFJXGE-FHOKLSSGSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.39, ALogP -0.13, HBA 9, HBD 1, PSA 125.43, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1C(=O)OC2O[C@@]34C(=O)OC5C[C@@H](C(C)(C)C)C21[C@@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: QXTXQZFLGPPLLX-GMBFODCASA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.44, ALogP 0.23, HBA 10, HBD 1, PSA 134.66, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1C(=O)OC2O[C@@]34C(=O)OC5C[C@@H](C(C)(C)C)C21[C@@]53C[C@@H]1OC(=O)[C@H](C)[C@@H]14
InChIKey: IOAIEQUCGXRBBY-KRCNBCJPSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.44, ALogP 1.12, HBA 9, HBD 0, PSA 114.43, QED 0.44
Compound (SMILES): COCO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5C[C@@H](C(C)(C)C)[C@@]21[C@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: OBSYKXQVZZUSPC-RFISJDOASA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.46, ALogP 0.49, HBA 10, HBD 1, PSA 126.82, QED 0.37
Compound (SMILES): CC1=C2C(=C[C@]34C5OC(=O)[C@@]23OC2OC(=O)[C@H](O)C24[C@H](C(C)(C)C)[C@H]5O)OC1=O
InChIKey: HCERBEGEWMAZKD-BBFKBFHISA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.37, ALogP -0.3, HBA 9, HBD 2, PSA 128.59, QED 0.41
Compound (SMILES): COC(=O)[C@H](OC)C12C(OC)O[C@@]34C(=O)OC(C[C@H]1C(C)(C)C)[C@]23C[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: UNZQPJVKRCVMPC-KJCNSVPDSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.5, ALogP 0.58, HBA 10, HBD 1, PSA 126.82, QED 0.46
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@]34C5OC(=O)[C@]3(OC(O)C4[C@H](C(C)(C)C)[C@H]5O)[C@]21O
InChIKey: VMOXHQCDLLMFQI-HUBDDZJVSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.38, ALogP -0.67, HBA 8, HBD 3, PSA 122.52, QED 0.48
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C3C(=O)O[C@]4(C(=O)O5)[C@]21O
InChIKey: LYDSQQARURFTGF-UXEAUNEESA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 0.57, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: DYKFCLLONBREIL-KVUCHLLUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): COC1C[C@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5OC(C)=O)O[C@@]3(C(=O)O1)C(=O)O4
InChIKey: JXHBYEFNSGZTCA-DJCMAJRASA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.4, ALogP 0.45, HBA 10, HBD 0, PSA 123.66, QED 0.35
Compound (SMILES): COC1C[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5OC)O[C@@]3(C(=O)O1)C(=O)O4
InChIKey: NNTPCQLOJCHHSL-LCBLUAISSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.39, ALogP 0.54, HBA 9, HBD 0, PSA 106.59, QED 0.38
Compound (SMILES): COC(=O)/C(C)=C1\CC[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5O)O[C@]13C(=O)O4
InChIKey: JBHZPBJGJUJNJO-JIMLYZQTSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.43, ALogP 1.25, HBA 8, HBD 1, PSA 108.36, QED 0.39
Compound (SMILES): COC(=O)C(C)[C@H]1CC[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5O)O[C@]13C(=O)O4
InChIKey: PPRRZVBZCBFMIH-WBFVRCBJSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.45, ALogP 1.18, HBA 8, HBD 1, PSA 108.36, QED 0.54
Compound (SMILES): C[C@@H]1CO[C@@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O
InChIKey: ODJBPMBBULFPKZ-UXMMBOEGSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.42, ALogP 0.13, HBA 8, HBD 2, PSA 111.52, QED 0.56
Compound (SMILES): C[C@@H]1CO[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O
InChIKey: QOGPABQRGRYRDW-BWWSXPGSSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.44, ALogP 0.61, HBA 7, HBD 2, PSA 94.45, QED 0.59
Compound (SMILES): C[C@@H]1CO[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC[C@@H]6O)O[C@]4(CO5)[C@@]12O
InChIKey: QCNOIYKETTUWMH-UTIXZKKXSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.45, ALogP 1.08, HBA 6, HBD 2, PSA 77.38, QED 0.67
Compound (SMILES): CN[C@@H]1C2OC(=O)[C@]34OC5OC(=O)[C@H](O)C5([C@@H]1C(C)(C)C)[C@@]23[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: IFVRBXXBLQUPAA-FIICPOHPSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.44, ALogP -2.17, HBA 11, HBD 4, PSA 160.85, QED 0.25
Compound (SMILES): CCN[C@@H]1C2OC(=O)[C@]34OC5OC(=O)[C@H](O)C5([C@@H]1C(C)(C)C)[C@@]23[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: UIERCQIWSNGSNJ-YQANKYRXSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.47, ALogP -1.78, HBA 11, HBD 4, PSA 160.85, QED 0.27
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@@H]5OC(=O)Cc3ccccc3)[C@@]12O
InChIKey: IYWGNBBAQNQGIC-SJSYKCSFSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.54, ALogP -0.61, HBA 12, HBD 3, PSA 175.12, QED 0.32
Compound (SMILES): CC(=O)CC(=O)CCC(=O)O
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 158.15, ALogP 0.4, HBA 3, HBD 1, PSA 71.44, QED 0.59
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O
InChIKey: AMOGMTLMADGEOQ-CISXDJMXSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1C2OC(=O)[C@]34OC5OC(=O)[C@H](O)C5([C@@H]1C(C)(C)C)[C@@]23[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: PTVXMWRAVPFHBG-GHGHSPCJSA-N
Target: Glycine receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P23416
Assay: Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.44, ALogP -1.83, HBA 12, HBD 3, PSA 175.12, QED 0.28