lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccc(CCO)cc21
InChIKey: ZKOHNNRBHUBCOD-UFWORHAWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 323.44, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)CCC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
InChIKey: GBMRPNIUNBERLF-OCKHKDLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 351.45, ALogP 3.98, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1ccc2cc(O)c(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2c1
InChIKey: UGZIZVNAMYQDDG-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.43, ALogP 4.84, HBA 7, HBD 2, PSA 114.59, QED 0.35
Compound (SMILES): COc1ccc2cc(O)c(C(=O)Nc3ncc(Cl)s3)cc2c1
InChIKey: IOUXFXPPOMBHFD-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 334.78, ALogP 3.92, HBA 5, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): COc1ccc2cc(O)c(C(=O)Nc3nc4c(Cl)cccc4s3)cc2c1
InChIKey: HSJLIVRPUWALLP-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.84, ALogP 5.07, HBA 5, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Cl)cc1-3
InChIKey: JAPBAKGEKZXGRM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for antagonistic activity towards human progesterone in CV-1 cells
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 329.8, ALogP 5.65, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1
InChIKey: FNZKIJOTNKEJBF-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 456.43, ALogP 6.06, HBA 4, HBD 0, PSA 30.29, QED 0.26
Compound (SMILES): C=CCN(C)C/C=C/COc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C
InChIKey: YDWPQZUWZDRRSE-AATRIKPKSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.35, ALogP 5.19, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1
InChIKey: PPLTVWUUFGVURW-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 453.42, ALogP 6.72, HBA 3, HBD 0, PSA 25.36, QED 0.24
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)n[nH]c2c1
InChIKey: XLWAMJXKTDIELH-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.4, ALogP 6.05, HBA 3, HBD 1, PSA 41.15, QED 0.29
Compound (SMILES): CN1C(=O)N(C)C2(C1=O)c1ccccc1NC(=O)N2C
InChIKey: ZKMIWTYLCSVACA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 0.84, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): CC(C)(N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: SKVVAFLAWUTJCJ-LURJTMIESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 200.05
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-HTQZYQBOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.07
Compound (SMILES): Nc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: FSLBEEVCUZFKRL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Thymidine phosphorylase from Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 206, ALogP -0.59, HBA 3, HBD 3, PSA 91.74, QED 0.53
Compound (SMILES): c1ccc(CC2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: WHMKZOBPYPISHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 305.43, ALogP 4.02, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: RCOPFJSNIYGOMZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 357.41, ALogP 4.9, HBA 3, HBD 2, PSA 67.01, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1)c1ccccc1
InChIKey: BDKOCMNWFUTONP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.54, ALogP 5.75, HBA 4, HBD 2, PSA 84.08, QED 0.33
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccccc2)c1Br
InChIKey: VOXUDBQJZSFURY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.3, ALogP 3.83, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): Cc1ccccc1OC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: UPDYWJFNCPAYLH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.33, ALogP 4.14, HBA 7, HBD 1, PSA 98.5, QED 0.46
Compound (SMILES): CN1C(=O)Nc2ccc(Cl)cc2[C@]12NC(=O)NC2=O
InChIKey: QBRYBUXHTFUNRQ-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 280.67, ALogP 0.81, HBA 3, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): COC(=O)c1cc(C(=CC(=O)O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: PQWYYHXNTVLOPG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.27, ALogP 4.1, HBA 7, HBD 1, PSA 108.36, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: ODCZSTMLJZVPMX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.52, ALogP 5.1, HBA 4, HBD 2, PSA 84.08, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: VMDNPCGEYKIKIT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.52, ALogP 5.1, HBA 4, HBD 2, PSA 84.08, QED 0.41
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIKey: BWHSSMYFPRCRSE-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.86, ALogP 4.32, HBA 6, HBD 0, PSA 60.62, QED 0.66
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1
InChIKey: BWHSSMYFPRCRSE-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.86, ALogP 4.32, HBA 6, HBD 0, PSA 60.62, QED 0.66
Compound (SMILES): CSc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: SNMHQOWHOHBTBP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 6875 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.44, ALogP 3.52, HBA 6, HBD 2, PSA 82.75, QED 0.56
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCCC2)cc1
InChIKey: OHBVVYLDUAOZCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 614.19, ALogP 3.77, HBA 7, HBD 0, PSA 93.6, QED 0.42
Compound (SMILES): COc1ccccc1C1Oc2cccc(OC)c2-c2ccc(NS(C)(=O)=O)cc21
InChIKey: CSXWYBLZLIWXQQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 681-974 nM
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.48, ALogP 4.22, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): COc1cccc2c1-c1ccc(NCc3ccccc3)cc1C(c1ccccc1)O2
InChIKey: MUDXDMDYMQNFQP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 838-988 nM
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 393.49, ALogP 6.46, HBA 3, HBD 1, PSA 30.49, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCc1c-2ccc2c1C(C)=CC(C)(C)N2
InChIKey: AFIHLGIDZOZFPH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for antagonistic activity towards human progesterone in CV-1 cells
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)[C@H](CCCNC(=O)Nc2ccccc2)C(=O)NO)cc1
InChIKey: QFIRIGXNWWQSQQ-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.52, ALogP 1.79, HBA 6, HBD 4, PSA 137.07, QED 0.25
Compound (SMILES): COc1c(Cl)cc(C(=CCCCC(=O)O)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O
InChIKey: NUGAADPZPYJZMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.3, ALogP 5.09, HBA 5, HBD 3, PSA 130.36, QED 0.4
Compound (SMILES): CCCCCC=C(c1cc(I)c(OC)c(C(=O)OC)c1)c1cc(I)c(OC)c(C(=O)OC)c1
InChIKey: LNVMREVZQBIZKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 678.3, ALogP 6.5, HBA 6, HBD 0, PSA 71.06, QED 0.16
Compound (SMILES): CC1(C)OC(=O)c2cc(C(=CCCBr)c3cc(Cl)c4c(c3)C(=O)OC(C)(C)O4)cc(Cl)c2O1
InChIKey: XJMUIRCKKLBSBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 556.24, ALogP 6.78, HBA 6, HBD 0, PSA 71.06, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1N2
InChIKey: HQKBGKQRPRGRRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT at 10 uM
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 288.33, ALogP 2.53, HBA 4, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CCCCCCNC(=O)n1cnc2ccccc21
InChIKey: NBEXETZHMIKKJK-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 245.33, ALogP 3.17, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): CN1C(=O)Nc2ccc(F)cc2[C@]12NC(=O)NC2=O
InChIKey: DSSUGKGGKJBYSZ-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.22, ALogP 0.3, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc(-c2nsc3cc(Br)ccc23)cc1
InChIKey: INIICDJWFWGRPP-SNAWJCMRSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.38, ALogP 5.78, HBA 4, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccccc2[nH]1
InChIKey: BECUBVOEPSAYDH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 175.19, ALogP 1.52, HBA 2, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): Cc1cccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: PFFISQSGKLUPSY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.33, ALogP 4.14, HBA 7, HBD 1, PSA 98.5, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1c[nH]c2ccccc12
InChIKey: KLRWSWANHXZVMX-FXDYGKIASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.61, ALogP 2.53, HBA 4, HBD 4, PSA 137.39, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(C)c(C)c2c1
InChIKey: JYJOJIQXXXLXEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT at 1 uM
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 202.26, ALogP 2.74, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): COc1ccc(-c2noc([C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)n2)cc1
InChIKey: OYBPIQJZJRPTEB-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.88, ALogP 4.6, HBA 5, HBD 0, PSA 51.39, QED 0.66
Compound (SMILES): COc1ccc(-c2noc([C@H]3CN(C)CC[C@@H]3c3ccc(Cl)cc3)n2)cc1
InChIKey: OYBPIQJZJRPTEB-MOPGFXCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.88, ALogP 4.6, HBA 5, HBD 0, PSA 51.39, QED 0.66
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCC2)cc1
InChIKey: ZJCVOHVQUWQEPQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 600.17, ALogP 3.38, HBA 7, HBD 0, PSA 93.6, QED 0.43
Compound (SMILES): CN(C)CCC/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: ARFFJDYERFVHNC-GIJQJNRQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 337.42, ALogP 4.05, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCN(CC)CC/C=C1/c2ccccc2COc2ccc(C(=O)O)cc21.O=C(O)/C=C/C(=O)O
InChIKey: JQELIRSCAIVOLC-NZHQMMLTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 351.45, ALogP 4.44, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccccc2)c1C
InChIKey: LBBSORFJNXBFQV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.43, ALogP 3.37, HBA 7, HBD 1, PSA 98.5, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccccc2)c1Cl
InChIKey: SFXQRJNEFZCBGW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.85, ALogP 3.72, HBA 7, HBD 1, PSA 98.5, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)NO)cc1
InChIKey: VORSTQVXEBKOMJ-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 630.63, ALogP 3.1, HBA 11, HBD 3, PSA 195.87, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCc2cccc([N+](=O)[O-])c2)C(=O)NO)cc1
InChIKey: RUMUKTZVMSCDHQ-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 630.63, ALogP 3.1, HBA 11, HBD 3, PSA 195.87, QED 0.1
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2-c2ccccc2)c1Br
InChIKey: XBCZCJQNBKILNP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.29, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIKey: TWDBQSVPOXBIAE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.49, ALogP 3.99, HBA 7, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1cccc(F)c1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: QANJTRGLLQDPDS-MPXLCVCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 556.64, ALogP 3.28, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1cccc(C(F)(F)F)c1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: ZGZMSMYIHBAAGT-MPXLCVCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 606.65, ALogP 4.16, HBA 5, HBD 2, PSA 94.88, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: QOVVMXRUCCOODM-MPXLCVCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 606.65, ALogP 4.16, HBA 5, HBD 2, PSA 94.88, QED 0.32
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@@H](O)c4ccc5ccccc5c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: VFCMWGVGMXLRFV-XRZJBRGTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 962.23, ALogP 7.38, HBA 13, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc2c(O)c3ccccc3nc2c1
InChIKey: RQHVCVHQVBYZCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 252.27, ALogP 3.05, HBA 3, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1N2C
InChIKey: ROJVREKILBJXJJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT at 1 uM
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.41, ALogP 2.52, HBA 5, HBD 2, PSA 95.58, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)NO)cc1
InChIKey: MOIWKKQNXIXITK-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.48, ALogP 1.15, HBA 7, HBD 4, PSA 143.06, QED 0.27
Compound (SMILES): C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
InChIKey: YOEWQQVKRJEPAE-UHFFFAOYSA-L
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.4, ALogP 0.27, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCC/N=C(\S)NC2CCCCC2)C(=O)NO)cc1
InChIKey: SVGRJJNICXPSGW-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.61, ALogP 1.84, HBA 6, HBD 5, PSA 129.12, QED 0.09
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(c1)CON=C2c1ccc(Br)cc1
InChIKey: TVHRUPHGYCIASC-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 457.41, ALogP 5.79, HBA 4, HBD 0, PSA 34.06, QED 0.32
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1
InChIKey: ZHDHSBKTLRLUCQ-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(C[N+]3([O-])CCCCC3)cc2)CC1
InChIKey: JGTBGQFHKVMJEV-HCGLCNNCSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 457.01, ALogP 6.5, HBA 3, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: UDGYRIOMUQXYGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 289.31, ALogP 2.58, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C(CO)NC(=O)c1c[nH]c2ccccc12
InChIKey: ICXFOVCJWLQKMC-DCWQJPKNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.58, ALogP 2.64, HBA 4, HBD 4, PSA 114.53, QED 0.27
Compound (SMILES): CN1C(=O)Nc2ccccc2[C@]12NC(=O)NC2=O
InChIKey: WTRHXNHBRZONAP-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 246.23, ALogP 0.16, HBA 3, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): O=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCO)C(=O)O
InChIKey: OGHMZBMHULTCAH-VHEBQXMUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of human recombinant Protein farnesyltransferase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.54, ALogP 4.77, HBA 4, HBD 4, PSA 132.13, QED 0.17
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21
InChIKey: JBIMVDZLSHOPLA-QGMBQPNBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.42, ALogP 3.59, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)cc1
InChIKey: QTRFZRZEXMHRFW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 39-94 nM
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.52, ALogP 4.39, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): CC(C)c1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: QCRFJHAVUVDQDC-CABCVRRESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.84, ALogP 4.05, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: BFZBAJONTVXMLR-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki = 1713.2 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.85, ALogP 4.59, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): CN1C(=O)Nc2ccccc2C12SC(N)=NC2=O
InChIKey: KVMYTKFZCUSUQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.29, ALogP 0.9, HBA 4, HBD 2, PSA 87.79, QED 0.73
Compound (SMILES): CN1C(=O)Nc2ccccc2C12N=C(N)NC2=O
InChIKey: LKJABOURHOWWKL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.24, ALogP -0.24, HBA 4, HBD 3, PSA 99.82, QED 0.59
Compound (SMILES): CN1C(=O)Nc2c(cc(F)c(F)c2F)C12NC(=O)NC2=O
InChIKey: WDNMHGHOZZBWFU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.2, ALogP 0.57, HBA 3, HBD 3, PSA 90.54, QED 0.48
Compound (SMILES): COc1c(Cl)cc2c(c1Cl)NC(=O)N(C)C21NC(=O)NC1=O
InChIKey: WPEXKNMOONRYQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 345.14, ALogP 1.47, HBA 4, HBD 3, PSA 99.77, QED 0.67
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4ccc5ccccc5c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: VFCMWGVGMXLRFV-QWFKAABRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 962.23, ALogP 7.38, HBA 13, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4cc5ccccc5s4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: FFIBCBPBSHITJV-SCEJQGMOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 968.26, ALogP 7.45, HBA 14, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIKey: LXXHNWBJGQIREA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.9, ALogP 4.33, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: IURFUNZVDGTHOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.35, ALogP 4.44, HBA 7, HBD 1, PSA 98.5, QED 0.44
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1C
InChIKey: LWPRPZFBYSLSLS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.44, ALogP 3.1, HBA 9, HBD 1, PSA 116.96, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1N2C
InChIKey: PFFCGIHWRMWZSS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.36, ALogP 2.56, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNS(=O)(=O)c2ccccc2)C(=O)NO)cc1
InChIKey: INIDYTUKWUFDJH-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 457.53, ALogP 0.61, HBA 7, HBD 4, PSA 150.9, QED 0.22
Compound (SMILES): CCCCCC=C(c1ccc(OC)c(C(=O)OC)c1)c1ccc(OC)c(C(=O)OC)c1
InChIKey: VFLFBTIPVYDTOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 426.51, ALogP 5.29, HBA 6, HBD 0, PSA 71.06, QED 0.38
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(=O)O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: PVXVKVRDUPQFMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 511.35, ALogP 5.27, HBA 7, HBD 1, PSA 108.36, QED 0.34
Compound (SMILES): COC(=O)c1cc(C(=CCCCCO)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: QSWOWQSOIUPDTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 497.37, ALogP 5.18, HBA 7, HBD 1, PSA 91.29, QED 0.36
Compound (SMILES): O=CN(C=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: KXQTWSPDXOECBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.31, ALogP 1.18, HBA 5, HBD 0, PSA 88.59, QED 0.68
Compound (SMILES): CCCc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1C2=O
InChIKey: ZVKJCGNVWKXVSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.4, ALogP 2.97, HBA 4, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-WDSKDSINSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 186.02
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4ccc(F)c(F)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CUWVOVSWQFVBOB-NQJFZAQCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 948.15, ALogP 6.51, HBA 13, HBD 3, PSA 187.59, QED 0.13
Compound (SMILES): CC(C)n1cnc2c(N)ncnc21
InChIKey: BCMZIPWCRGOWEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 177.21, ALogP 0.99, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCCCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: KEWIXXSKRWQHII-PAFOBTJHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration determined was towards FK506 binding protein 12 by competitive binding assay using [3H]-dihydro FK-506 as radioligand
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 910.2, ALogP 7.13, HBA 12, HBD 2, PSA 167.36, QED 0.1
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: HWGODLGRCCMNLY-PVOGNCNZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration determined was towards FK506 binding protein 12 by competitive binding assay using [3H]-dihydro FK-506 as radioligand
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 882.14, ALogP 6.7, HBA 12, HBD 2, PSA 167.36, QED 0.15
Compound (SMILES): COC(=O)C/C(C(=O)OC)=C(/CCCCCCCCCCCCCCCCOS(=O)(=O)O)C(=O)OC
InChIKey: YMZZCTYMIDSJJQ-QURGRASLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of human recombinant Protein farnesyltransferase
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 536.68, ALogP 4.86, HBA 9, HBD 1, PSA 142.5, QED 0.07
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIKey: XBISDXXCZPAFHE-SNAWJCMRSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.32, ALogP 4.73, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: BJOZETKUSDMMAN-OTWHNJEPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(NC5CCCc6ccccc65)ncnc43)OC(CO)[C@@H]2O)c1
InChIKey: SUKKKEFAMPNTFZ-YLAQNYHASA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 574.64, ALogP 2.25, HBA 11, HBD 4, PSA 152.88, QED 0.23
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(NC(c5ccccc5)c5ccccc5)ncnc43)OC(CO)[C@@H]2O)c1
InChIKey: ZAIHEDOXKISERL-YHHHHRRWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 610.67, ALogP 2.96, HBA 11, HBD 4, PSA 152.88, QED 0.18
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(NCc5cccc(C)c5)ncnc43)OC(CO)[C@@H]2O)c1
InChIKey: ROLCITGNHINHPT-WZCQUIKNSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 548.6, ALogP 1.68, HBA 11, HBD 4, PSA 152.88, QED 0.23
Compound (SMILES): CN1C(=O)Nc2c(N)cc(Cl)cc2C12NC(=O)NC2=O
InChIKey: FKCARCMSYKWQSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.69, ALogP 0.39, HBA 4, HBD 4, PSA 116.56, QED 0.41
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1Cl
InChIKey: JBQRAWXTTIKPRD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 442.86, ALogP 3.45, HBA 9, HBD 1, PSA 116.96, QED 0.47
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4cc(C)cc(C)c4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CDCLKGQECWGTCM-KQDGMDOESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 940.22, ALogP 6.85, HBA 13, HBD 3, PSA 187.59, QED 0.13