lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1c2ccc(CO)cc2N(C)C(=O)c2cccnc21
InChIKey: GTQNELHJUMBIAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 2.32, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): CN1CCCC1c1ccc(O)nc1
InChIKey: ATRCOGLZUCICIV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 178.23, ALogP 1.55, HBA 3, HBD 1, PSA 36.36, QED 0.71
Compound (SMILES): N[C@@H](CS)CNCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: JWMKVBCWBYQMRM-MRXNPFEDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.43, ALogP 2.4, HBA 4, HBD 4, PSA 75.35, QED 0.59
Compound (SMILES): c1ccc(CCCNCC2CCc3ccc4[nH]ccc4c3C2)cc1
InChIKey: ZBSUSNSHVMDYGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 318.46, ALogP 4.5, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): CCn1c(=O)c2cc(O)c(O)cc2c2cc(O)c(O)cc21
InChIKey: HAFPVJQEGYVKMO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 287.27, ALogP 2, HBA 6, HBD 4, PSA 102.92, QED 0.4
Compound (SMILES): CCOc1cc(N2CCCNCC2)cnc1Br
InChIKey: UGNNTIXQGYYUAP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 (alpha4 beta-2 subtype of nAChRs) in rat cerebral cortical membrane using [3H]-cytisine as radioligand
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 300.2, ALogP 2.04, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): O=C1CCC=C(Cl)/C1=C(/O)c1ccccc1[N+](=O)[O-]
InChIKey: YQYLHFMTCMIFJA-SEYXRHQNSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) enzyme
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 279.68, ALogP 3.35, HBA 4, HBD 1, PSA 80.44, QED 0.39
Compound (SMILES): O=C1CCCC(=O)N1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: OSCFWOPLMHYBFD-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) enzyme
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 262.22, ALogP 1.27, HBA 5, HBD 0, PSA 97.59, QED 0.45
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WYHZNSRQYYJYTK-KBPBESRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)c(C)oc2=O)cc1
InChIKey: JAPKJIUHTVTGNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 344.39, ALogP 2.36, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: UCHZABRMWZMTTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.35, ALogP 1.44, HBA 6, HBD 2, PSA 132.6, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2cccc(C(=O)O)c2)cc1
InChIKey: HJLISPYOSNNQTL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.35, ALogP 1.44, HBA 6, HBD 2, PSA 132.6, QED 0.72
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1ccncc1
InChIKey: OGZPTMZDUNEWQZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 607.69, ALogP 5.71, HBA 10, HBD 2, PSA 150.86, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CS)cc1)C(=O)O
InChIKey: QZVAZQOXHOMYJF-RYUDHWBXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.48, ALogP 0.82, HBA 6, HBD 5, PSA 121.52, QED 0.41
Compound (SMILES): FCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: SYLQLALDNDYPPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.
Measurement: Ki = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 319.25, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Clc1ccc(CCN2CCN(CCCI)CC2)cc1Cl
InChIKey: WOKQBQVZTUFFBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 427.16, ALogP 3.98, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCN2C(=O)N(c3cccc(C(=O)O)c3)C(=O)CC12
InChIKey: OWPQZUDENMZPAL-BQCMWAFGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 589.65, ALogP 3.81, HBA 6, HBD 4, PSA 161.14, QED 0.33
Compound (SMILES): Brc1ccc(N2CCCNCC2)cn1
InChIKey: JRNYLCIPPWHNEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 (alpha4 beta-2 subtype of nAChRs) in rat cerebral cortical membrane using [3H]-cytisine as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 256.15, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)c1ccoc1
InChIKey: DNVZRTCDKDRZAF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 581.65, ALogP 5.51, HBA 10, HBD 1, PSA 139.08, QED 0.18
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: MPSUCFFGDLOVOA-HXENFPAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 612.86, ALogP 3.96, HBA 6, HBD 4, PSA 120, QED 0.4
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCCCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: WEDYIPBWZKOBFA-ZUCIFVEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 640.91, ALogP 4.74, HBA 6, HBD 4, PSA 120, QED 0.37
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NATZFOMSDOBVCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 366.53, ALogP 4.85, HBA 3, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: XAUNJOUEWQWLCP-KOUHRCEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for the cannabinoid brain receptor (CB1) using [3H]CP-55940
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 370.58, ALogP 7.32, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: QSBPDCLJSABQNC-HRQSHJORSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for the cannabinoid brain receptor (CB1) using [3H]CP-55940
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 386.58, ALogP 6.3, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: BOPGBYFJKNADGK-VWNXMTODSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.62, ALogP 2.36, HBA 5, HBD 2, PSA 110.26, QED 0.4
Compound (SMILES): CCCN(CCC)CC1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: FOBZHDPRCOTEEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 312.46, ALogP 4.21, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN1CCCC1c1ccc(Cl)nc1
InChIKey: SVVOLGNZRGLPIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 196.68, ALogP 2.5, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2Cl)cc1
InChIKey: XZBCHXZIDAPGAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.78, ALogP 2.4, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: YEDJKZWDUOMBAS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.55, ALogP 5.67, HBA 4, HBD 0, PSA 29.77, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: KLGNLOILGBXFQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.37, ALogP 2.85, HBA 7, HBD 4, PSA 119.99, QED 0.4
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: QGSBCBLFBNGHAE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 658.7, ALogP 5.08, HBA 13, HBD 2, PSA 189.53, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: YDIGUOCUKLHGNZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 630.64, ALogP 4.26, HBA 13, HBD 2, PSA 189.53, QED 0.19
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2nc3c(C)cccn3c2C)cc1
InChIKey: JGTFKZYSJZHMFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.6, ALogP 6.29, HBA 4, HBD 0, PSA 29.77, QED 0.33
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc([N+](=O)[O-])c3n2)cc1
InChIKey: IUJFEQICLTVFNY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.55, ALogP 5.58, HBA 6, HBD 0, PSA 72.91, QED 0.2
Compound (SMILES): CN1C2CCC1CC(Oc1nc(-c3ccccc3)nc3ccccc13)C2
InChIKey: GPNLLUUEZVTWAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat caudate membranes
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 345.45, ALogP 4.3, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: GVFSLSBQCUQRBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 360.5, ALogP 4.79, HBA 2, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: UERVOFQYSXXVIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 346.47, ALogP 4.75, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): CCCN(CC1CC1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LEMZVNAIJCRNJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 310.44, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): O=Cc1c[nH]c2ccc3c(c12)CC(N1CCCCCC1)CC3
InChIKey: DDSJSYAJAKFVHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): O=Cc1c[nH]c2ccc3c(c12)CC(N1CCCC1)CC3
InChIKey: JPRFHSQJEMXCKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 268.36, ALogP 2.93, HBA 2, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): CCCN(CCCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: YXESVSAQXNVTIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 374.53, ALogP 5.18, HBA 2, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(Cl)cc2)cc1
InChIKey: LQPFLKVMDLZLBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.78, ALogP 2.4, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): O=S(=O)(Cc1ccccc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: RAVCLOQBOWCLBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.4, ALogP 3, HBA 7, HBD 4, PSA 119.99, QED 0.4
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: PKYATXUWDFGDBE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 440.26, ALogP 4.16, HBA 7, HBD 4, PSA 119.99, QED 0.35
Compound (SMILES): O=C(CCc1ccccc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: RCNJNRIRPVQSJH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.37, ALogP 3.89, HBA 6, HBD 4, PSA 102.92, QED 0.41
Compound (SMILES): FCCCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: RTZAOYPTRNELOX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 347.31, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCN2C(=O)N(C(Cc3ccccc3)C(=O)O)C(=O)CC12
InChIKey: WOFPEPLFRQSPDN-OBZFIXDXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 617.7, ALogP 3.6, HBA 6, HBD 4, PSA 161.14, QED 0.29
Compound (SMILES): CCCCCO[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: XQEHCUFTCDJVSN-ZWKOTPCHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 418.49, ALogP 1.41, HBA 5, HBD 5, PSA 132.55, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1
InChIKey: SBOCVCYAEHVMEA-UZLBHIALSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 444.53, ALogP 1.61, HBA 5, HBD 4, PSA 123.76, QED 0.35
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCC(=O)OC)CC(C)C
InChIKey: BAYJYFFPKRGRAF-BEFAXECRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.53, ALogP 1.21, HBA 6, HBD 4, PSA 138.62, QED 0.28
Compound (SMILES): CCc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)coc2=O)cc1
InChIKey: IJUKBQSJNKIKII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 343.4, ALogP 3.06, HBA 5, HBD 0, PSA 69.28, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2cccc(Cl)c2)cc1
InChIKey: ZZCBOUGLBWORTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 350.78, ALogP 2.4, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): O=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: UWAISJOXEACFOV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 489.51, ALogP 3.86, HBA 8, HBD 4, PSA 137.06, QED 0.22
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc12
InChIKey: IUKYHUQESODSDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.48, ALogP 4.56, HBA 4, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NLXASJVETPACMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: DRZSKJBSLSLPQN-IOMROCGXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.54, ALogP 2.54, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: UKNOMEZXDWRZAF-GSMMQLOJSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 506.6, ALogP 2.53, HBA 5, HBD 6, PSA 143.55, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: UKNOMEZXDWRZAF-GMQRUSHYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 506.6, ALogP 2.53, HBA 5, HBD 6, PSA 143.55, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)OC(C)C
InChIKey: UHJDYMMCTFTTSW-JKSUJKDBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.44, ALogP 0.63, HBA 5, HBD 5, PSA 132.55, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCC1
InChIKey: NGIYDDHHYYPZFT-UTKZUKDTSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.56, ALogP 2.77, HBA 4, HBD 4, PSA 114.53, QED 0.35
Compound (SMILES): SC1=NCCN1Cc1ccc(Cl)nc1
InChIKey: DWYRXIWSNZMDQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.72, ALogP 1.84, HBA 3, HBD 1, PSA 28.49, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2c3cc(O)c(O)cc3c3c(Br)cc(O)c(O)c32)cc1
InChIKey: XZOSJZSEPFOKPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.24, ALogP 4.3, HBA 6, HBD 4, PSA 109.64, QED 0.36
Compound (SMILES): O=c1c2c(O)c(O)ccc2c2cc(O)c(O)cc2n1Cc1ccccc1
InChIKey: XNUDZGSOZAWWNT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 349.34, ALogP 3.03, HBA 6, HBD 4, PSA 102.92, QED 0.33
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(C)(C)C)nc1OCCOC(=O)Nc1ccccn1
InChIKey: XPOWMKNHKCJZNA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 649.77, ALogP 6.7, HBA 10, HBD 2, PSA 150.86, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(C)C)nc1OCCOC(=O)Nc1ccccn1
InChIKey: PWHUJWODHSRAIM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 635.74, ALogP 6.52, HBA 10, HBD 2, PSA 150.86, QED 0.16
Compound (SMILES): CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCOC(=O)Nc2ccccn2)n1
InChIKey: ZYPQETRCACBJNS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 635.74, ALogP 6.35, HBA 10, HBD 2, PSA 150.86, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)c1cccnc1
InChIKey: NBEGSXJDADJYHX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 592.67, ALogP 5.32, HBA 10, HBD 1, PSA 138.83, QED 0.18
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCCOc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: VVZWXCIUTYOBOD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 707.87, ALogP 7.73, HBA 9, HBD 1, PSA 125.82, QED 0.08
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOC)CC(C)C
InChIKey: GBFCSIJILLHVFK-KDOFPFPSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 402.5, ALogP 1.67, HBA 4, HBD 4, PSA 112.32, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-CXAGYDPISA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): CS(=O)(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: SOTJVWBKVRNJFE-IKGGRYGDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.01, ALogP -0.05, HBA 6, HBD 3, PSA 157.18, QED 0.16
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: SLZZXDGACSPBLI-UTKZUKDTSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 444.58, ALogP 3.2, HBA 4, HBD 5, PSA 123.32, QED 0.17
Compound (SMILES): CCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: YSZLQAVPFNEECF-BEFAXECRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 416.52, ALogP 2.42, HBA 4, HBD 5, PSA 123.32, QED 0.21
Compound (SMILES): O=C1CCC(N2Cc3ccccc3C2=O)C(=O)N1
InChIKey: WENKGSGGXGQHSH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 244.25, ALogP 0.45, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](NC(=O)OC(C)(C)C)C=C(C(=O)OC(c2ccccc2)c2ccccc2)O[C@H]1c1n[nH]c(Cc2ccccc2)n1
InChIKey: PUAIKMKZINTPMB-QRLJAKNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A virus sialidase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 623.71, ALogP 5.08, HBA 8, HBD 3, PSA 144.53, QED 0.22
Compound (SMILES): CCCn1nc([C@@H]2OC(C(=O)OC(c3ccccc3)c3ccccc3)=C[C@H](NC(=O)OC(C)(C)C)[C@H]2NC(C)=O)nc1Cc1ccccc1
InChIKey: IBBBAEQNGNCPKJ-ABAVYFCKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A virus sialidase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 665.79, ALogP 5.96, HBA 9, HBD 2, PSA 133.67, QED 0.19
Compound (SMILES): Oc1cc2c3ccc(O)c(O)c3n(Cc3ccccc3)c2cc1O
InChIKey: GNTMXISSMHDCFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.33, ALogP 3.67, HBA 5, HBD 4, PSA 85.85, QED 0.42
Compound (SMILES): CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1)C(C)C
InChIKey: LICYULLQPIZDET-MSOLQXFVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity of compound against Trypsin was determined
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 466.58, ALogP 1.84, HBA 6, HBD 2, PSA 119.49, QED 0.57
Compound (SMILES): N=c1sccn1Cc1ccc(Cl)nc1
InChIKey: RLSQXMJPNPUPPZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Mus musculus
UniProt: O70174
Assay: Inhibition of [3H]nicotine binding to alpha4 nicotinic acetylcholine receptor in Mus musculus (mouse) M10 cells co-expressing beta2 nicotinic acetylcholine receptor subunits
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 225.7, ALogP 2.13, HBA 4, HBD 1, PSA 41.67, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)N(Cc1ccccc1)C(=O)C1OC(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: OZZMQQUHBPQFOD-UHFFFAOYSA-J
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for human fibroblast growth factor 1 in surface plasmon resonance (SPR) assay
Measurement: Kd = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 818.83, ALogP 0.31, HBA 15, HBD 5, PSA 313.04, QED 0.15
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1
InChIKey: QUSCQVGYLGWIJY-NRYAXDJKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 478.59, ALogP 3.63, HBA 4, HBD 5, PSA 123.32, QED 0.21
Compound (SMILES): CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: JCPADVDSWPLGIJ-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 458, ALogP 0.92, HBA 5, HBD 3, PSA 140.11, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)NCCc1ccc(O)cc1
InChIKey: LUZFASJCLDTWLF-TZIWHRDSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 456.54, ALogP 1.73, HBA 6, HBD 5, PSA 140.65, QED 0.24
Compound (SMILES): CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl)N(C(C)=O)C1
InChIKey: PMIKTFZBNLTXPJ-ILXRZTDVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 417.94, ALogP 0.14, HBA 5, HBD 3, PSA 140.11, QED 0.18
Compound (SMILES): C[C@@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NC[C@H](O)COc1cccc2ccccc12
InChIKey: MZPZPLOHGVBKAT-CVDCTZTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 488.55, ALogP 5.78, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCN4CCOCC4)cc3)nc12
InChIKey: JEEPTNKNIKVCGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.45, ALogP 3.41, HBA 5, HBD 0, PSA 39, QED 0.64
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: OOJYMKAJOJBARX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 637.68, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1cccnc1
InChIKey: GINOPQFPTRYBHX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 607.69, ALogP 5.71, HBA 10, HBD 2, PSA 150.86, QED 0.2
Compound (SMILES): O=C(c1ccccc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: UHAYRLFHKPULPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.31, ALogP 3.31, HBA 6, HBD 4, PSA 102.92, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: SHAKXEIXZSVTPV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 411.41, ALogP 4.97, HBA 6, HBD 4, PSA 102.92, QED 0.31
Compound (SMILES): Cc1oc(=O)n(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PBWBNUASFOGURI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(Br)ccc3n2)cc1
InChIKey: LNUFGLKWHBFAQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 458.44, ALogP 6.43, HBA 4, HBD 0, PSA 29.77, QED 0.29
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: BWPZARSJOUWFCK-XXBNENTESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.57, ALogP 3.07, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1cccnc1)C(=O)NCc1ccccc1
InChIKey: UIHJPRDGPQZWAH-WOJBJXKFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCN1CCOCC1
InChIKey: CVRRBTAXFZBMPH-KAYWLYCHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 538.69, ALogP 2.78, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChIKey: SIMJUCJLVOWGSV-AABGKKOBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.01, ALogP 0.97, HBA 5, HBD 3, PSA 140.11, QED 0.17
Compound (SMILES): C[C@H](CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NC[C@H](O)COc1cccc2ccccc12
InChIKey: MZPZPLOHGVBKAT-XXBNENTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 488.55, ALogP 5.78, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCN(C)C)cc3)nc12
InChIKey: SFPCTFNRYQYSRI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.41, ALogP 3.64, HBA 4, HBD 0, PSA 29.77, QED 0.65
Compound (SMILES): CCCCCN(CCCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1
InChIKey: PBJPJNRSONFFFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.63, ALogP 6.76, HBA 4, HBD 0, PSA 29.77, QED 0.27
Compound (SMILES): O=C(c1ccc2ccccc2c1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: HRCYCBJHFZYTBI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.38, ALogP 4.46, HBA 6, HBD 4, PSA 102.92, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ADKQVMYWICSUOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.23, ALogP 3.05, HBA 5, HBD 1, PSA 95.3, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2F)cc1
InChIKey: KQTHZTGSWCOVER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 352.32, ALogP 2.02, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1
InChIKey: VKWHTWCAMYPFQG-KUHUBIRLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 414.51, ALogP 2.03, HBA 4, HBD 5, PSA 123.32, QED 0.3
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)C
InChIKey: VWIDRIAWTQJPLN-KDOFPFPSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 402.5, ALogP 1.84, HBA 4, HBD 4, PSA 114.53, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2cccc3ccccc23)cc1
InChIKey: IZSPRRJOCQMXKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 366.4, ALogP 2.9, HBA 5, HBD 1, PSA 95.3, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2C2CCCCC2)cc1
InChIKey: XCBOOSJJSZUKBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.39, ALogP 2.26, HBA 5, HBD 1, PSA 95.3, QED 0.94
Compound (SMILES): CN1CCCC1c1ccc(N)nc1
InChIKey: FARGKMUKCFJLSU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 177.25, ALogP 1.43, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-HUUCEWRRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCCN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: WSLVLAZYRCUHNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2)cc1
InChIKey: RPTFKXDBRBKHQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 316.34, ALogP 1.74, HBA 5, HBD 1, PSA 95.3, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2F)cc1
InChIKey: DBARNAJNBUVQQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.33, ALogP 2.78, HBA 5, HBD 0, PSA 69.28, QED 0.73
Compound (SMILES): COCCN1C(=O)c2cccnc2Nc2ccccc21
InChIKey: PHPMRMWXFMBHBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.3, ALogP 2.43, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C1c2cccnc2Nc2ccccc2N1CCO
InChIKey: ZVSYBTYRGCJKDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 255.28, ALogP 1.78, HBA 4, HBD 2, PSA 65.46, QED 0.86
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1NCC1=NCCN1
InChIKey: FFVMPJRYEFKURT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: NIILDWZATWLEEZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 267.35, ALogP 0.81, HBA 5, HBD 2, PSA 70.56, QED 0.85