lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O
InChIKey: LSXNXXCBOPILJR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Binding affinity towards AmpC beta-lactamase binding site from Escherichia coli
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.5
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: FTWWLMPVXHMPNP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): O=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XHPINUDVJRMCQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccsc3C2=O)CC1
InChIKey: OJZIUDCESMPEPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic activity on 5-hydroxytryptamine 2B receptor of Rat stomach fundus;ND is not determined
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)OCCCCCCCCC)C1=O
InChIKey: NOAWUEPRXUWJQT-HHHXNRCGSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 522.77, ALogP 8.46, HBA 6, HBD 1, PSA 89.9, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1=C(O)O[C@H](CC(=O)OC)C1=O
InChIKey: LUUXPJHYFAPQAU-QGZVFWFLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.52, ALogP 4.53, HBA 7, HBD 1, PSA 99.13, QED 0.23
Compound (SMILES): CCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: WDKHTUZNROOQTF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 260.16, ALogP 1.64, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): N=C(N)Nc1nccc2c(-c3ccccc3)cccc12
InChIKey: SENXVTQWBOSOPI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.32, ALogP 3.21, HBA 2, HBD 3, PSA 74.79, QED 0.49
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1ccc(S(=O)(=O)N3CCOCC3)cc1)S2(=O)=O
InChIKey: CLYBWDZBWSWXNK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 480.56, ALogP 2.01, HBA 7, HBD 0, PSA 110.29, QED 0.62
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1cccc(S(=O)(=O)N3CCN(C)CC3)c1)S2(=O)=O
InChIKey: UBXJBCACOWBVRK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.61, ALogP 1.93, HBA 7, HBD 0, PSA 104.3, QED 0.61
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2(O)c1c[nH]cn1
InChIKey: QXDZMDJDFLOFJK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 1.74, HBA 4, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
InChIKey: MTNZVBITSPXYGO-GFOWMXPYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)CC21
InChIKey: LOUSQMWLMDHRIK-ZYMOGRSISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)OC)C1=O
InChIKey: MIOWTSJZONOMQI-LJQANCHMSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.55, ALogP 5.34, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): CCCN(CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)C1CCc2c(O)cccc2C1
InChIKey: GAJLCVIQCPUCOK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.56, ALogP 5.39, HBA 8, HBD 2, PSA 117.56, QED 0.24
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)C1
InChIKey: PAOQGQGDDFSBTF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 510.35, ALogP 4.96, HBA 8, HBD 2, PSA 117.56, QED 0.29
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]targretin binding to Retinoid X receptor RXR alpha
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CCC2)cc1
InChIKey: SEOHAKCJVHNLFU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 333.84, ALogP 4.08, HBA 2, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): CC#CCON=C1CC2CCC(C1)N2C
InChIKey: NZHRINUKCMUQBI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: The compound was evaluated for its ability to inhibit [3H]NMS binding to Muscarinic acetylcholine receptor in heart
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.29, ALogP 1.64, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1cccc(C(=O)OCCN3CCOCC3)c1)S2(=O)=O
InChIKey: ZHKXTKANJYGHSI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 488.56, ALogP 2.48, HBA 8, HBD 0, PSA 102.45, QED 0.52
Compound (SMILES): O=C1NS(=O)(=O)CC12c1ccccc1-c1ccccc12
InChIKey: KWWKVMDNXVTDAI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.32, ALogP 1.41, HBA 3, HBD 1, PSA 63.24, QED 0.8
Compound (SMILES): CC(C)CC1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: KAYDXYLLTFTKMT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 398.51, ALogP 4.77, HBA 3, HBD 3, PSA 91.33, QED 0.43
Compound (SMILES): O=C1CC2(c3ccccc3-c3ccc(F)cc32)S(=O)(=O)N1
InChIKey: PHSPODFTWJRKAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibition of Aldose reductase (AR) from rat lens (RL)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 303.31, ALogP 1.9, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): O=C1NS(=O)(=O)CC12c1cc(F)ccc1-c1ccc(F)cc12
InChIKey: DRGMQNAKYOITLD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 321.3, ALogP 1.69, HBA 3, HBD 1, PSA 63.24, QED 0.8
Compound (SMILES): O=C1NS(=O)(=O)CC12c1ccccc1-c1ccc(Cl)cc12
InChIKey: BWOUKLZPHYFEMR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 319.77, ALogP 2.07, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: YBZJNASHMOQSEV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 213.28, ALogP 2.46, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1
InChIKey: GFOUFGCPXBMGCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.49, ALogP 3.32, HBA 5, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIKey: LGAZBHZJAUYBTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCCN(CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: GAJLCVIQCPUCOK-OAQYLSRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 487.56, ALogP 5.39, HBA 8, HBD 2, PSA 117.56, QED 0.24
Compound (SMILES): CCCN(CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: GAJLCVIQCPUCOK-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.56, ALogP 5.39, HBA 8, HBD 2, PSA 117.56, QED 0.24
Compound (SMILES): CCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O
InChIKey: CSPPKDPQLUUTND-NBVRZTHBSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibitory concentration against rat heart ACC by the carboxylation of acetyl-CoA with [14C]-HCO3- to form [14C]-malonyl CoA; 18-40 uM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.49, ALogP 4.5, HBA 5, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): CCC/C(=N\OCC)C1=C(O)CC(C2CCCSC2)CC1=O
InChIKey: GGWHBJGBERXSLL-NBVRZTHBSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibitory concentration against rat heart ACC by the carboxylation of acetyl-CoA with [14C]-HCO3- to form [14C]-malonyl CoA; 18-40 uM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.47, ALogP 4.11, HBA 5, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1cccc(C(=O)NCCN3CCOCC3)c1)S2(=O)=O
InChIKey: DLLBJYFXLQXDKF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 487.58, ALogP 2.05, HBA 7, HBD 1, PSA 105.25, QED 0.61
Compound (SMILES): CCC#CCON=C1CC2CCC(C1)N2C
InChIKey: PHSKCENHPVYLFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: The compound was evaluated for its ability to inhibit [3H]NMS binding to Muscarinic acetylcholine receptor in heart
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 220.32, ALogP 2.03, HBA 3, HBD 0, PSA 24.83, QED 0.4
Compound (SMILES): CC(C)C1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: DARQQJKHXPXSRO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 386.5, ALogP 4.22, HBA 3, HBD 4, PSA 91, QED 0.4
Compound (SMILES): CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: XRHANBWAKSYPEN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 384.48, ALogP 4.38, HBA 3, HBD 3, PSA 91.33, QED 0.46
Compound (SMILES): COc1ccc2scc(CCNC(=O)CI)c2c1
InChIKey: QUTSJBPNSMCCKK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.23, ALogP 3, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: XFKVLKLCLYJKNF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity of compound toward bovine trypsin was evaluated
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.56, ALogP 3.25, HBA 5, HBD 4, PSA 131.29, QED 0.22
Compound (SMILES): COC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: QBGRLRJVZIAFPH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 271.32, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): CCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: OWWOMIFQTFZNGK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: Ki = 16990 nM (pChEMBL 4.769999980926514)
Descriptors: MW 218.08, ALogP 0.47, HBA 2, HBD 4, PSA 115.06, QED 0.51
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: UUWNMTNBWJAYKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIKey: KOJOODSKKCAJQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): O=C1CC2(c3cc(F)ccc3-c3ccc(F)cc32)S(=O)(=O)N1
InChIKey: DRGSCTUTYDUOTN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibition of Aldose reductase (AR) from rat lens (RL)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.3, ALogP 2.04, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1cc(F)cc2c1CCCC2c1c[nH]cn1
InChIKey: WOXNVRYEUPHYNH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.39, ALogP 2.78, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1ccc2c(c1NS(C)(=O)=O)CCCC2c1c[nH]cn1
InChIKey: QGXJILYAOYCYBQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.4, ALogP 2.26, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2c1c[nH]cn1
InChIKey: RMRXQQJMELOBDK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 307.38, ALogP 1.96, HBA 4, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): CCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HOWTZHBAEIAYRZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 246.14, ALogP 1.25, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: IRYOZLKMXHUGKP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 232.11, ALogP 0.86, HBA 2, HBD 4, PSA 115.06, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): Clc1cccc2cc[nH]c12
InChIKey: WMYQAKANKREQLM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 151.6, ALogP 2.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(O)c(C3=Nc4ccccc4C3=O)c2c1
InChIKey: AOHZJKSTSDMBIZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 276.3, ALogP 3.5, HBA 3, HBD 2, PSA 65.45, QED 0.71
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccc(N/C(S)=N/c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)cc2)C1
InChIKey: AAOCWUJDPXXWHS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 736.64, ALogP 7.78, HBA 8, HBD 5, PSA 123.85, QED 0.06
Compound (SMILES): CNC(=O)c1ccc2cc(C(=N)N)ccc2c1
InChIKey: PPKGLTULIPQHER-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 227.27, ALogP 1.48, HBA 2, HBD 3, PSA 78.97, QED 0.54
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: DFOLAJVGZPYPKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.87, ALogP 4.09, HBA 3, HBD 1, PSA 69.39, QED 0.89
Compound (SMILES): N=C(N)Nc1ncc(Cl)c2ccccc12
InChIKey: UUTAMCYYNPHFMF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 220.66, ALogP 2.19, HBA 2, HBD 3, PSA 74.79, QED 0.51
Compound (SMILES): N=C(N)Nc1ncc(Br)c2ccccc12
InChIKey: BREWPFYXWQGWIL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 265.11, ALogP 2.3, HBA 2, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): N=C(N)Nc1nccc2c(Br)cccc12
InChIKey: MNOJVJMERSDWQW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 265.11, ALogP 2.3, HBA 2, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): Fc1ccc(-c2nc(SCc3ccccc3)[nH]c2-c2ccnc(Cl)c2)cc1
InChIKey: XAASQGKUADHAGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.89, ALogP 6.22, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): Fc1ccc(-c2nc(SCc3ccccc3)[nH]c2-c2ccnc(F)c2)cc1
InChIKey: NIEDJOSRFLXSRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 379.44, ALogP 5.71, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CCCN(CCc1ccc(N/C(S)=N/c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: GUYDMNDOMIQYML-LJAQVGFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 713.86, ALogP 8.21, HBA 8, HBD 5, PSA 123.85, QED 0.05
Compound (SMILES): CCCN(CCc1ccc(N/C(S)=N/c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)C1CCc2c(O)cccc2C1
InChIKey: GUYDMNDOMIQYML-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 713.86, ALogP 8.21, HBA 8, HBD 5, PSA 123.85, QED 0.05
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: NAUFGSSPDIYNFP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCC(P(=O)(O)O)P(=O)(O)O
InChIKey: IVFGIXMLURJXBZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.06, ALogP 0.08, HBA 2, HBD 4, PSA 115.06, QED 0.48
Compound (SMILES): CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: COHUUYPEYRMWTH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.22, ALogP 1.74, HBA 3, HBD 5, PSA 135.29, QED 0.32
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: AYDICYGRWUFLHA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 677.74, ALogP 6.36, HBA 10, HBD 1, PSA 137.95, QED 0.09
Compound (SMILES): N#Cc1ccc2cc(NC(=O)c3ccccc3)ccc2c1
InChIKey: JSQZSRPBQIAKNZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 272.31, ALogP 3.96, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CCCCCc1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
InChIKey: TYFVZMKTSFPUAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 4.69, HBA 3, HBD 1, PSA 50.44, QED 0.43
Compound (SMILES): COc1cccc2c(N=C(N)N)nccc12
InChIKey: CSQJHTXXJQTCGX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 216.24, ALogP 1.15, HBA 3, HBD 2, PSA 86.52, QED 0.58
Compound (SMILES): N=C(N)Nc1nccc2c(OCc3ccccc3)cccc12
InChIKey: KMGPZVZUHUMNQX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.34, ALogP 3.12, HBA 3, HBD 3, PSA 84.02, QED 0.51
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]targretin binding to Retinoid X receptor RXR alpha
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccc(N)cc2)C1
InChIKey: JJKVHQGSRGJOOG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 347.26, ALogP 3.36, HBA 3, HBD 2, PSA 49.49, QED 0.78
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2c1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: YGQHJHASKZGUEH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of bovine clone in radioligand binding assay
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.51, ALogP 4.83, HBA 3, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2c1c[nH]cn1)C1CC1
InChIKey: UVQRVHVFXJDEEN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 317.41, ALogP 2.78, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CC(O)c1ccc2ccnc(N=C(N)N)c2c1
InChIKey: ZLTLKUCDVPEMSE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 230.27, ALogP 1.19, HBA 3, HBD 3, PSA 97.52, QED 0.53
Compound (SMILES): N=C(N)Nc1nccc2ccc(C(=O)O)cc12
InChIKey: SNRRLXIXUPWAFO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 230.23, ALogP 1.24, HBA 3, HBD 4, PSA 112.09, QED 0.46
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
InChIKey: WFUIRMQOOAUKII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 (unknown origin)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 352.47, ALogP 6.21, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)[C@H](O)CO
InChIKey: LEKKLSVSDVLFCG-NZRYSPDRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Cannabinoid receptor 1 dependent activity of compound was evaluated by using [35S]GTP-gamma-S-binding studies
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: IKQIPPKRAFLUKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.35, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WREHREIPYKSRLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 366.55, ALogP 7.24, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]targretin binding to Retinoid X receptor RXR alpha
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C(Nc1cccc2c1CCCC2c1c[nH]cn1)C(F)(F)F
InChIKey: WNIQCRWLPXLGQD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 309.29, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: SXPWQXVCFMMCEE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): CCC(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ITEWLRHMISZGLU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 466.5, ALogP 1.97, HBA 8, HBD 5, PSA 194.41, QED 0.29
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Cl)c2)[nH]1
InChIKey: IVMWZPRCCDVEDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 319.79, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: YXDUNIOKKMVMKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): N=C(N)Nc1nccc2ccc(-c3ccccc3)cc12
InChIKey: CWQIHWIUGSBVIZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.32, ALogP 3.21, HBA 2, HBD 3, PSA 74.79, QED 0.49
Compound (SMILES): N=C(N)Nc1nccc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: NMUVTMVQYITLNV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 306.32, ALogP 2.94, HBA 4, HBD 3, PSA 93.25, QED 0.5
Compound (SMILES): O=C1C(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC2=CC=CC12
InChIKey: GGEFSRKFXAJIQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 366.44, ALogP 4.24, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)c3ccccc3)c2)[nH]1
InChIKey: VXPWQNBKEIVYIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.51, ALogP 6.17, HBA 4, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(F)c2)[nH]1
InChIKey: RRTXHGDCNJPJLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 303.34, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[S+]([O-])c1ccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PRYUWQSCZBKGMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.54, ALogP 5.31, HBA 4, HBD 1, PSA 64.63, QED 0.34
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: USEULFDUCIAUCZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of bovine clone in radioligand binding assay
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 320.42, ALogP 2.1, HBA 3, HBD 2, PSA 78.09, QED 0.91
Compound (SMILES): CCCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: OZKFUXZUWPRXHB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 288.22, ALogP 2.42, HBA 2, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): N=C(N)Nc1nccc2ccc(Br)cc12
InChIKey: UUHRNYQTYWJDKL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.11, ALogP 2.3, HBA 2, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): COc1ccc2ccnc(N=C(N)N)c2c1
InChIKey: SQXJLGAGQJBYPB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 216.24, ALogP 1.15, HBA 3, HBD 2, PSA 86.52, QED 0.58
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: RUDAUXBQLBAKOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 602.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.42, ALogP 5.12, HBA 3, HBD 2, PSA 66.76, QED 0.74
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CCC(C2=CC(=O)OC2O)OC1
InChIKey: IOEQNGHMSGDQQS-ZYCAGONGSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human synovial recombinant Phospholipase enzyme
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 386.53, ALogP 5.31, HBA 4, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3cccc(CC4CCCC4)c3)ccc2c1
InChIKey: IBIOBBJOSFKEEH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 371.48, ALogP 5.11, HBA 2, HBD 3, PSA 78.97, QED 0.43
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3cccc(Oc4ccccc4)c3)ccc2c1
InChIKey: OYUCVZZYEOAVJY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 381.44, ALogP 5.17, HBA 3, HBD 3, PSA 88.2, QED 0.33
Compound (SMILES): N=C(N)Nc1nccc2ccc(CO)cc12
InChIKey: OWLCYXQCVYBHTD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 216.24, ALogP 1.03, HBA 3, HBD 4, PSA 95.02, QED 0.45
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: AJNQCCIFRZGSQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CC(C)C1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: VBKFLODLBRKVOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 278.4, ALogP 4.45, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: LGWOIOZYYPNONA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): COc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: VTRJTXRAOIMSTL-ZDUSSCGKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.53, ALogP 1.99, HBA 7, HBD 2, PSA 109.22, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(C23CC4CC(CC(C4)C2)C3)CS1
InChIKey: MBSMJAHZPVXQCK-HIGJEIRPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.63, ALogP 3.14, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): N=C(N)Nc1nccc2cc(Br)ccc12
InChIKey: RRHSLWBXSDALEF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 265.11, ALogP 2.3, HBA 2, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): N=C(N)Nc1nccc2ccc(OCc3ccccc3)cc12
InChIKey: XOCIIIGBOXCOGZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.34, ALogP 3.12, HBA 3, HBD 3, PSA 84.02, QED 0.51
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CCC(C2=CC(=O)OC2O)OC1O
InChIKey: FIVWLOUIQSKMNV-XURGJTJWSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human synovial recombinant Phospholipase enzyme
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.53, ALogP 4.63, HBA 5, HBD 2, PSA 75.99, QED 0.43
Compound (SMILES): Cc1ccncc1-c1cc(F)c(F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: NNVCGCWOBZTSDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.4, ALogP 4.41, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): Oc1c(Br)cccc1Br
InChIKey: SSIZLKDLDKIHEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.91, ALogP 2.92, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CN(C(=O)c1ccc2cc(C(=N)N)ccc2c1)c1ccccc1
InChIKey: XULKFTXMBWNOFW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 303.37, ALogP 3.4, HBA 2, HBD 2, PSA 70.18, QED 0.57
Compound (SMILES): O=C(CCCN1CCN(CCC2CC3=CC=CC3C2=O)CC1)c1ccc(F)cc1
InChIKey: RFZKUFSNWLGGQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.51, ALogP 3.5, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: RVAVIVFISJENMD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibitory activity of TNF-alpha was measured in the supernatant of human PBMCs stimulated with LPS.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 414.37, ALogP 2.51, HBA 8, HBD 0, PSA 125.28, QED 0.29
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2ccc(C(C)(C)C)cc2C1=O
InChIKey: NUZQPRQYMWOVKN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.48, ALogP 3.9, HBA 6, HBD 0, PSA 82.14, QED 0.52
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2cc3ccccc3cc2C1=O
InChIKey: CRCKHUCOOURRKN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 419.43, ALogP 3.76, HBA 6, HBD 0, PSA 82.14, QED 0.45
Compound (SMILES): CCC1=CC2Cc3nc4cccc(C)c4c(N)c3C(C1)C2
InChIKey: BQFPNTRMMCXTTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 278.4, ALogP 4.51, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CN(c1cccc2c1CCCC2c1c[nH]cn1)S(C)(=O)=O
InChIKey: FVFGLHKVXSNGFR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 305.4, ALogP 2.27, HBA 3, HBD 1, PSA 66.06, QED 0.95
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CO)cc3)ccc2c1
InChIKey: DDKWYWKPXNAXSP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.36, ALogP 2.87, HBA 3, HBD 4, PSA 99.2, QED 0.44