lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc(Br)c1
InChIKey: ODJFDWIECLJWSR-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (DE3) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 200.04, ALogP 1.55, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1ccc2ccccc2c1
InChIKey: CVLRHNHCSGVRPR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.48, ALogP 3.36, HBA 3, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: SCRVQDXDXQWJKU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.31, ALogP 3.51, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCNCC2)CC1
InChIKey: UTEQCWFLCDBHSG-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 602.2, ALogP 2.89, HBA 6, HBD 2, PSA 102.06, QED 0.43
Compound (SMILES): O=C(O)CCC(NC(=O)c1cnc2ccccc2c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: XGRDOTJWNKDMRJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.53, ALogP 2.89, HBA 5, HBD 3, PSA 111.63, QED 0.61
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc2ccccc2c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: FDOWAHFNCKHPNF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.54, ALogP 3.49, HBA 4, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: VMXXHKARGFATOU-AKYFKCFRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 577.68, ALogP 2.52, HBA 11, HBD 4, PSA 170.3, QED 0.27
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCN1CCCCC1
InChIKey: LCMJVHJGFKLIMT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 592.74, ALogP 4.66, HBA 9, HBD 1, PSA 101.52, QED 0.3
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3ccc(OCCOCCOCCO)cc3[nH]2)CC1
InChIKey: MAHKICLCUFADJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.68, ALogP 3.53, HBA 8, HBD 3, PSA 112.18, QED 0.27
Compound (SMILES): C1CNCCNCCCNCCNC1
InChIKey: MDAXKAUIABOHTD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 200.33, ALogP -0.86, HBA 4, HBD 4, PSA 48.12, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: AYLSJCSPOZOCFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 350.55, ALogP 7.54, HBA 1, HBD 0, PSA 9.23, QED 0.49
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3ccnc3C)ccc12
InChIKey: GBVABSZQMCGJTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.51, ALogP 4.91, HBA 6, HBD 0, PSA 65.08, QED 0.3
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: QRJUFNKCBDLAKR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 564.69, ALogP 3.88, HBA 9, HBD 1, PSA 101.52, QED 0.37
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: PNQACNIKPYQUNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.57, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.46
Compound (SMILES): O=C(O)CCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: WOQBHNVICZCBNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.4, ALogP 3.35, HBA 6, HBD 2, PSA 109.06, QED 0.48
Compound (SMILES): O=C(O)CCCc1nc2[nH]cnc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: VNYSEWPMOHKCQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.77, ALogP 2.73, HBA 6, HBD 2, PSA 109.06, QED 0.57
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: PCHYMTHJLQQDLT-NKKHJSFDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: PCHYMTHJLQQDLT-YMOPEUHTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: UGCKGZAGSUTTKH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 571.7, ALogP 3.98, HBA 9, HBD 1, PSA 123.19, QED 0.34
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCO
InChIKey: WWCAIEOFWJQFIV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 495.58, ALogP 3.54, HBA 8, HBD 2, PSA 109.28, QED 0.43
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: FPOSEIRCRZRBMT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 501.59, ALogP 3.34, HBA 8, HBD 1, PSA 106.85, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: FUNOATJOTYEZJZ-OMQSBVIBSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of Escherichia coli Leucyl-tRNA synthetase
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 513.64, ALogP 0.84, HBA 10, HBD 4, PSA 161.07, QED 0.34
Compound (SMILES): Cc1nc(CCCCCCC(O)c2ccccc2)n2nc(-n3ccnc3)ccc12
InChIKey: XNNDFZXOOZMWFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 389.5, ALogP 4.45, HBA 6, HBD 1, PSA 68.24, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PKHOEKKVDQTOOR-FQLXRVMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCC(=O)CC1
InChIKey: YLQKOPPUCGGIGD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.6, ALogP 2.91, HBA 9, HBD 1, PSA 123.92, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DNGGPLKVDUPXFN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.49, ALogP 1.21, HBA 7, HBD 2, PSA 125.48, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2C(=O)NO)cc1
InChIKey: XVZWTHXPJUVJAU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 474.52, ALogP -0.13, HBA 9, HBD 2, PSA 159.35, QED 0.43
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: VNNNWWNREQUYDU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548.69, ALogP 4.64, HBA 8, HBD 1, PSA 92.29, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: MVQUQGLRQPMJPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.43, ALogP 5.18, HBA 7, HBD 1, PSA 73.65, QED 0.43
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C
InChIKey: VCRKDNXOGDJUAN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 576.74, ALogP 5.42, HBA 8, HBD 1, PSA 92.29, QED 0.32
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCN(C)CC1
InChIKey: HYJFRKGSJGMOJJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 530.63, ALogP 2.49, HBA 9, HBD 1, PSA 110.09, QED 0.49
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cccc3)ccc12
InChIKey: RCEGBPPZJJCOLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.5, ALogP 5.2, HBA 5, HBD 0, PSA 52.19, QED 0.29
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: VUYSXYHJEIPUTG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 368.86, ALogP 2.86, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2C(=O)NO)cc1
InChIKey: COEWKMGFIMMVCE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.56, ALogP 2.2, HBA 8, HBD 2, PSA 112.07, QED 0.42
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCCC2)CC1
InChIKey: YARSCZBHMLSKFA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.95, ALogP 3.38, HBA 4, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCNCC1
InChIKey: AYUNZMXVGUBBHP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 516.61, ALogP 2.15, HBA 9, HBD 2, PSA 118.88, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3c(C)nc(CCCCCCC(=O)c4ccccc4)n3n2)cn1
InChIKey: AXYBRSVZKOTFTM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.51, ALogP 4.91, HBA 6, HBD 0, PSA 65.08, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: WQWMOIIWRWXUJY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.47, ALogP 0.81, HBA 7, HBD 2, PSA 125.48, QED 0.55
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cncc3C)ccc12
InChIKey: DZNFPGXQMQBWRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.51, ALogP 4.91, HBA 6, HBD 0, PSA 65.08, QED 0.3
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3cccc(OC)c3)cs2)[C@H](O)[C@@H]1O
InChIKey: SKMGGGPZQRRMTG-DPLAEZHRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.61, ALogP 0.73, HBA 11, HBD 4, PSA 170.3, QED 0.35
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: COZGZMCLUAHPHG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: KAQJBAYMYGDBBQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.93, ALogP 2.99, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CC1(C)CCN(NC(=O)C(CCC(=O)O)NC(=O)c2cccc(Cl)c2)CC1
InChIKey: FFEZLWBVUNSGJQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.89, ALogP 2.46, HBA 4, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: WQMHUYOULHZNOK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.52, ALogP 2.82, HBA 4, HBD 4, PSA 114.53, QED 0.54
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN(C)C
InChIKey: XMCHTTMWEWKGDC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 522.65, ALogP 4.11, HBA 8, HBD 1, PSA 92.29, QED 0.4
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GSPDGRKHFWVXCQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: CRPDTHYTIJXWLZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.49, ALogP 0.78, HBA 7, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: GQTLZKYIRBHVJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.98, ALogP 4.03, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: LULLDEXWZKPRBP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCC(O)CC1
InChIKey: UZHJWYKTOOGPHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 531.62, ALogP 2.7, HBA 9, HBD 2, PSA 127.08, QED 0.47
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: NAICBUGWESMBMT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 515.62, ALogP 3.73, HBA 8, HBD 1, PSA 106.85, QED 0.51
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: QMWNPOPSMQKQAL-WJIOLOIHSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.64, ALogP 0.84, HBA 10, HBD 4, PSA 161.07, QED 0.34
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc2ccccc2c1
InChIKey: LFMMKOQRKPJBIG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.58, ALogP 5.01, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCC1CCCCC1
InChIKey: ARFXFEPBCIHGEB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 561.73, ALogP 6.52, HBA 7, HBD 1, PSA 89.05, QED 0.28
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCC(F)(F)C1
InChIKey: IFWXSBLDRFMUHB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 598.7, ALogP 5.28, HBA 8, HBD 1, PSA 92.29, QED 0.32
Compound (SMILES): COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: MNVYQZRCGVZHNJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 578.71, ALogP 4.27, HBA 9, HBD 1, PSA 101.52, QED 0.32
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NC1CCC2CCCCC2C1
InChIKey: PLNFKYPQSOGZAX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 420.94, ALogP 3.78, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1
InChIKey: CQEMIFOSYJYIJV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 598.7, ALogP 5.28, HBA 8, HBD 1, PSA 92.29, QED 0.32
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1
InChIKey: WWFYUBCLRABWEV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 565.63, ALogP 4.36, HBA 8, HBD 1, PSA 106.85, QED 0.4
Compound (SMILES): COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: CRUSCVHGWRDRGJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.67, ALogP 3.75, HBA 9, HBD 1, PSA 116.08, QED 0.37
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCN1CCCCC1
InChIKey: RWFRKABSKXTCJU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 559.67, ALogP 3.75, HBA 9, HBD 1, PSA 116.08, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccno3)CC2C(=O)NO)cc1
InChIKey: QKBHNYUMIYQZNJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 410.41, ALogP -0.3, HBA 8, HBD 2, PSA 142.28, QED 0.51
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C
InChIKey: SNGNZNPCCSZZBJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 543.67, ALogP 4.51, HBA 8, HBD 1, PSA 106.85, QED 0.41
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3OC)cs2)[C@H](O)[C@@H]1O
InChIKey: XSRXZXOKBZFCHB-DPLAEZHRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 515.61, ALogP 0.73, HBA 11, HBD 4, PSA 170.3, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: GBXKXGBYXJYVMO-OUJGAGHGSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of Escherichia coli Leucyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.6, ALogP 0.92, HBA 10, HBD 4, PSA 161.07, QED 0.32
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCOCC1
InChIKey: FQXXKOBAEUWJIV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.59, ALogP 2.58, HBA 9, HBD 1, PSA 116.08, QED 0.5
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: LMKMUVLPGIGOSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.6, ALogP 4.81, HBA 8, HBD 1, PSA 98.28, QED 0.31
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(N)ccc12
InChIKey: KFQJSZXORIGHET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.44, ALogP 4, HBA 5, HBD 1, PSA 73.28, QED 0.5
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: WCSWTYSYHRBWDT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 543.67, ALogP 4.36, HBA 8, HBD 1, PSA 106.85, QED 0.42
Compound (SMILES): COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: QXWHYCMMVAXLSX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.64, ALogP 3.36, HBA 9, HBD 1, PSA 116.08, QED 0.38
Compound (SMILES): O=C(NCCCc1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
InChIKey: UMBJPTCDLBHBPS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 376.5, ALogP 4.85, HBA 3, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2C(=O)NO)cc1
InChIKey: INSQINPAEQOIQL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 409.42, ALogP 0.31, HBA 7, HBD 2, PSA 129.39, QED 0.54
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1
InChIKey: KOCDAJZXUNJPSG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 469.41, ALogP 4.97, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1
InChIKey: SCULKMXPTGJFBE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 434.96, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(OC)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: WNORCWSRNMBRBU-DPLAEZHRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.61, ALogP 0.73, HBA 11, HBD 4, PSA 170.3, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: KBEZFKLSXCLVNT-JZLHEVAFSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of Escherichia coli Leucyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.5, ALogP -0.3, HBA 10, HBD 4, PSA 161.07, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2C(=O)NO)cc1
InChIKey: FGCFPKFVQOUMFJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 420.45, ALogP 0.11, HBA 7, HBD 2, PSA 129.14, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: XSGJDCITTFQFMZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.46, ALogP 0.72, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: GOLRDGXHDIYHCN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.48, ALogP 1.08, HBA 6, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: RYRSPABEKSPRKC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 393.44, ALogP -1.16, HBA 7, HBD 2, PSA 133.32, QED 0.48
Compound (SMILES): CCCC(=O)NCCCc1cccc2ncoc12
InChIKey: ADFZAUSXPZLXMN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 246.31, ALogP 2.68, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): c1ccc(-c2nc(SCCCn3cccn3)[nH]c2-c2ccccc2)cc1
InChIKey: RWQUERWHLQZVJF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from cholesterol fed rabbit liver
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.49, ALogP 5.12, HBA 4, HBD 1, PSA 46.5, QED 0.37
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(C)oc12
InChIKey: NARZQXIFWXMPAP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 246.31, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Nc1cc(Cl)nc(SCc2ccccc2)n1
InChIKey: LGTXUPUULSWTNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 251.74, ALogP 3, HBA 4, HBD 1, PSA 51.8, QED 0.52
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1nccn1
InChIKey: GMDBDZZVUXLNGG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 546.63, ALogP 3.84, HBA 10, HBD 1, PSA 119.76, QED 0.3
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: QAFRRIGDZFSTFO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.52, ALogP 5.1, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)c2ccccc2[nH]1
InChIKey: SDQJTWBNWQABLE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 162.15, ALogP 0.22, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): Oc1nncc2ccccc12
InChIKey: IJAPPYDYQCXOEF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 146.15, ALogP 1.34, HBA 3, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): COC(=O)C[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PTONYPXFMSECSH-HYJYBNJOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 = 4914 nM (pChEMBL 5.309999942779541)
Descriptors: MW 594.67, ALogP 3.95, HBA 6, HBD 3, PSA 129.83, QED 0.25
Compound (SMILES): O=C(N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIKey: FORCEXNNBSDSEI-YAOOYPAMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.61, ALogP 3.47, HBA 5, HBD 4, PSA 140.83, QED 0.26
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PCHYMTHJLQQDLT-HLJLCZKJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1ccnn1
InChIKey: RJOPPCRDNXPHEL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 546.63, ALogP 3.84, HBA 10, HBD 1, PSA 119.76, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(Br)cc5)cc4)CC3)c2cc1OCCOC
InChIKey: ANFWAIIWFNOPFQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 652.55, ALogP 5.59, HBA 9, HBD 1, PSA 107.51, QED 0.2
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C)cc5)cc4)CC3)c2cc1OCCOC
InChIKey: SLAQSCINOGHRAR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 587.68, ALogP 5.14, HBA 9, HBD 1, PSA 107.51, QED 0.23
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1nccn1
InChIKey: ARAMFRZTCCWJOB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 532.61, ALogP 3.45, HBA 10, HBD 1, PSA 119.76, QED 0.35
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3ccnc3)ccc12
InChIKey: IOUDUHWREIAEKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.49, ALogP 4.6, HBA 6, HBD 0, PSA 65.08, QED 0.31
Compound (SMILES): CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: IAENNQHKVZEBQT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.5, ALogP 0.98, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CNc1ccc2c(C)nc(CCCCCCC(=O)c3ccccc3)n2n1
InChIKey: NJPTXYROWWZSGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 350.47, ALogP 4.46, HBA 5, HBD 1, PSA 59.29, QED 0.46
Compound (SMILES): Cn1ccnc1S(=O)(=O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: QQSXANKLBSHBIH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from cholesterol fed rabbit liver
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.58, ALogP 4.43, HBA 6, HBD 1, PSA 80.64, QED 0.33
Compound (SMILES): Cn1ccnc1SCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: XSDOZLDQZOADLH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from cholesterol fed rabbit liver
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.61, ALogP 6.14, HBA 5, HBD 1, PSA 46.5, QED 0.26
Compound (SMILES): Cc1nc2cccc(CCCNC(=O)C(C)C)c2o1
InChIKey: SYPDTQGEKIYTKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 260.34, ALogP 2.84, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc4cc(OC)ccc4c3)cs2)[C@H](O)[C@@H]1O
InChIKey: WCVCPXUETPTILF-LFBGXFJISA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.67, ALogP 1.88, HBA 11, HBD 4, PSA 170.3, QED 0.28
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: WAXQESJXPPKIIV-BCDOYYGVSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 605.74, ALogP 2.63, HBA 11, HBD 4, PSA 170.3, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DOQXGQVRPIRXJG-KAYWLYCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human Melanocortin 1 receptor (MC1R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 596.15, ALogP 2.8, HBA 6, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: LWYONHGZWAYLNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.52, ALogP 5.24, HBA 3, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCC1
InChIKey: ILQZIVOSSFSFHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 548.69, ALogP 4.64, HBA 8, HBD 1, PSA 92.29, QED 0.37
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(O)cc3)nc12
InChIKey: NIPIEXNSQBQPML-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.02, HBA 4, HBD 2, PSA 66.24, QED 0.7
Compound (SMILES): Oc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: KZLPIRPQDKFMRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 254.25, ALogP 2.41, HBA 5, HBD 3, PSA 86.47, QED 0.62
Compound (SMILES): O=C1NCCc2c(OCCCCN3CCCCC3)cccc21
InChIKey: RVOUDNBEIXGHJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 302.42, ALogP 2.62, HBA 3, HBD 1, PSA 41.57, QED 0.82