lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: SCRVQDXDXQWJKU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
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: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synthetase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 absence of plasma
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
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 recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 200.33, ALogP -0.86, HBA 4, HBD 4, PSA 48.12, QED 0.41
Compound (SMILES): CC#C[C@]1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: IBNIUYALFUTTNB-XGDDLOTFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 453.63, ALogP 5.59, HBA 4, HBD 1, PSA 50.42, QED 0.45
Compound (SMILES): Nc1cc2ncnc(NCc3cccc(C(F)(F)F)c3)c2cn1
InChIKey: TZORILTWIYQZJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 319.29, ALogP 3.24, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): C[C@]12Cc3cn4c(nc3CC1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)c1ccccc1)nc1ccccc14
InChIKey: WSKYJQQNECEFGK-TWZZJDICSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.68, ALogP 6.73, HBA 4, HBD 1, PSA 50.42, QED 0.32
Compound (SMILES): CC(C)CCCC(C)[C@@H]1CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: BHSSZEBVOWUKAL-UJGRMLKRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.8, ALogP 8.92, HBA 3, HBD 0, PSA 30.19, QED 0.34
Compound (SMILES): Nc1cccc2c1C(=O)c1ccccc1C2
InChIKey: WFWJRJZWJONGIB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.25, ALogP 2.4, HBA 2, HBD 1, PSA 43.09, QED 0.58
Compound (SMILES): O=C1CC(c2ccccc2)OC(O)=C1SCCc1ccccc1
InChIKey: TXSWBUFGOMBIFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 326.42, ALogP 4.42, HBA 4, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C1c2cccc(O)c2Cc2cccc(O)c21
InChIKey: MYYRAEQRSBLQQO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: AYLSJCSPOZOCFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
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: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 absence of plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.57, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.46
Compound (SMILES): C[C@](O)(CNc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MEPOVXQYRHYVOZ-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.32, ALogP 3.55, HBA 5, HBD 3, PSA 104.5, QED 0.39
Compound (SMILES): CCc1cc(N(C)Cc2nc3c(C)ccc(C)c3o2)c(O)nc1C
InChIKey: KCJMNLOXSMBDDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 325.41, ALogP 4.05, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): O=C(O)CCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: WOQBHNVICZCBNX-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 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO 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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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 absence of plasma
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
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 absence of plasma
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 495.58, ALogP 3.54, HBA 8, HBD 2, PSA 109.28, QED 0.43
Compound (SMILES): C[C@]12Cc3cn4c(nc3CC1CCC1C2CC[C@]2(C)C(=O)CCC12)nc1ccccc14
InChIKey: FXJBFSBELBAUFO-JYTMXEMJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.57, ALogP 5.41, HBA 4, HBD 0, PSA 47.26, QED 0.5
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 absence of plasma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus Leucyl-tRNA synthetase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.64, ALogP 0.84, HBA 10, HBD 4, PSA 161.07, QED 0.34
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(N3CCCCC3)ccc12
InChIKey: TVEGKWWBEIDWHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.56, ALogP 5.4, HBA 5, HBD 0, PSA 50.5, QED 0.35
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: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.5, ALogP 4.45, HBA 6, HBD 1, PSA 68.24, QED 0.43
Compound (SMILES): CCc1cc(NCc2nc3c(F)cccc3o2)c(O)nc1C
InChIKey: PQUACSLGWKJTOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 301.32, ALogP 3.55, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): Nc1cc2ncnc(NCc3ccc(Br)cc3)c2cn1
InChIKey: HZIJNNGFACBXKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 330.19, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): COc1cc(/C=C/C=C/c2nc3ccccc3o2)ccc1O
InChIKey: XCGFAVPYODJLGG-VDESZNBCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 293.32, ALogP 4.27, HBA 4, HBD 1, PSA 55.49, QED 0.73
Compound (SMILES): CCc1cc(N(CC)Cc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: NXBVFMTYQSYQNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 380.28, ALogP 5.13, HBA 5, HBD 1, PSA 62.39, QED 0.66
Compound (SMILES): COc1cc(/C=C/C=C/c2nc3c(ccc4ccccc43)o2)ccc1O
InChIKey: GGAYBTBNLITUDD-VDESZNBCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.38, ALogP 5.42, HBA 4, HBD 1, PSA 55.49, QED 0.5
Compound (SMILES): COc1ccc(Cn2cncn2)c(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)c1
InChIKey: GTKXPAMBYZAQJP-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 614.15, ALogP 3.08, HBA 8, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: OVUPQOLZQPMWBW-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 652.12, ALogP 4.09, HBA 7, HBD 2, PSA 95.39, QED 0.3
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(Cl)c2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: WLVMBBRKTBSPIQ-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 618.57, ALogP 3.72, HBA 7, HBD 2, PSA 95.39, QED 0.31
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 receptor at 10 uM
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): CCc1cc(NCc2nc3ccc(F)cc3o2)c(O)nc1C
InChIKey: APDHUJJIDGNOLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.32, ALogP 3.55, HBA 5, HBD 2, PSA 71.18, QED 0.77
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 absence of plasma
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 absence of plasma
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
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: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
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 absence of plasma
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
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 absence of plasma
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.5, ALogP 5.2, HBA 5, HBD 0, PSA 52.19, QED 0.29
Compound (SMILES): COCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC
InChIKey: BTBPPLGKNLXRGR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.52, ALogP 3.93, HBA 10, HBD 1, PSA 113.32, QED 0.36
Compound (SMILES): CCc1cc(NCc2nc3cc(F)ccc3o2)c(O)nc1C
InChIKey: SOGQCRCDBFCYGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 301.32, ALogP 3.55, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: VUYSXYHJEIPUTG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 368.86, ALogP 2.86, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CCc1cc(NCc2nc3cccc(Cl)c3o2)c(O)nc1C
InChIKey: WZKHNVLGIMDJSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 317.78, ALogP 4.06, HBA 5, HBD 2, PSA 71.18, QED 0.76
Compound (SMILES): COc1cc(/C=C/C=C/c2nc3cc(C)ccc3o2)ccc1O
InChIKey: SVPHIHNMQVQVDC-GGWOSOGESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 307.35, ALogP 4.58, HBA 4, HBD 1, PSA 55.49, QED 0.72
Compound (SMILES): COc1cc(/C=C/C=C/c2nc3cc(Cl)ccc3o2)ccc1O
InChIKey: XKTXQALPDVXTSX-ZUVMSYQZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 327.77, ALogP 4.92, HBA 4, HBD 1, PSA 55.49, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2C(=O)NO)cc1
InChIKey: COEWKMGFIMMVCE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.95, ALogP 3.38, HBA 4, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): CCc1cc(NCc2nc3c([N+](=O)[O-])cccc3o2)c(O)nc1C
InChIKey: LROBJZBSTFWEFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 328.33, ALogP 3.32, HBA 7, HBD 2, PSA 114.32, QED 0.55
Compound (SMILES): CCc1cc(NCc2nc3c(O)cccc3o2)c(O)nc1C
InChIKey: FGTZYHIGSDDIAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 299.33, ALogP 3.12, HBA 6, HBD 3, PSA 91.41, QED 0.69
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 absence of plasma
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 100 nM (pChEMBL 7)
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 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synthetase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.61, ALogP 0.73, HBA 11, HBD 4, PSA 170.3, QED 0.35
Compound (SMILES): CCCCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1
InChIKey: UHSBEJWUSKIXFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.55, ALogP 6.5, HBA 4, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): COCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OCCOC
InChIKey: VXEOIAFZWQMOEP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 492.36, ALogP 5.22, HBA 8, HBD 1, PSA 94.86, QED 0.36
Compound (SMILES): COCCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCOC
InChIKey: DTLASHUZTAPRBX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.33, ALogP 5.21, HBA 7, HBD 1, PSA 85.63, QED 0.41
Compound (SMILES): O=C(NCc1cncs1)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NCc1cncs1
InChIKey: OHGDQHNPCVVXRG-VEYUFSJPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 582.7, ALogP 2.42, HBA 10, HBD 4, PSA 142.9, QED 0.17
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: COZGZMCLUAHPHG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 426.52, ALogP 2.82, HBA 4, HBD 4, PSA 114.53, QED 0.54
Compound (SMILES): O=c1cc(Nc2ccc3ccccc3c2)[nH]c(=O)[nH]1
InChIKey: KADGSGKDRXSVOE-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 253.26, ALogP 1.96, HBA 3, HBD 3, PSA 77.75, QED 0.65
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 absence of plasma
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 522.65, ALogP 4.11, HBA 8, HBD 1, PSA 92.29, QED 0.4
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: VOUVVBUKNLBXGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 521.62, ALogP 3.9, HBA 10, HBD 1, PSA 101.34, QED 0.37
Compound (SMILES): CCc1cc(NCc2nc3c(Cl)cccc3o2)c(O)nc1C
InChIKey: BQAXJNKYEWRJGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.78, ALogP 4.06, HBA 5, HBD 2, PSA 71.18, QED 0.76
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GSPDGRKHFWVXCQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CCCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: ANOBATDKYAONHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 396.55, ALogP 6.15, HBA 4, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: CRPDTHYTIJXWLZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): CC[C@@H](C)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC(C(=O)NC)[C@@H](C)CC)C(=O)NC
InChIKey: GLKONBHDVMFJNJ-QYUDKBRGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 642.79, ALogP 1.43, HBA 8, HBD 6, PSA 175.32, QED 0.13
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 absence of plasma
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
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 absence of plasma
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 515.62, ALogP 3.73, HBA 8, HBD 1, PSA 106.85, QED 0.51
Compound (SMILES): O=C1NC(CCCl)Oc2ccccc21
InChIKey: YEKMWXFHPZBZLR-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 211.65, ALogP 1.76, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): CCc1cc(N(C)Cc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: QOQOEYLFCWZWJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.25, ALogP 4.74, HBA 5, HBD 1, PSA 62.39, QED 0.72
Compound (SMILES): CCc1cc(NCc2oc3ccccc3c2C)c(O)nc1C
InChIKey: KLKSFVIBCQIWBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 296.37, ALogP 4.32, HBA 4, HBD 2, PSA 58.29, QED 0.75
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 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synthetase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.58, ALogP 5.01, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1
InChIKey: LCHYVZUTNRARNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.47, ALogP 5.33, HBA 4, HBD 1, PSA 46.53, QED 0.76
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 absence of plasma
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
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 absence of plasma
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 absence of plasma
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 420.94, ALogP 3.78, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CCc1cc(NCc2nc3cccc(CC)c3o2)c(O)nc1C
InChIKey: NJWYTIGQFBHPLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 311.39, ALogP 3.97, HBA 5, HBD 2, PSA 71.18, QED 0.75
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 absence of plasma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 absence of plasma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 absence of plasma
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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 absence of plasma
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 559.67, ALogP 3.75, HBA 9, HBD 1, PSA 116.08, QED 0.37
Compound (SMILES): CCCCCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: SYGJRXKBDUVCFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 410.58, ALogP 6.54, HBA 4, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccno3)CC2C(=O)NO)cc1
InChIKey: QKBHNYUMIYQZNJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 absence of plasma
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
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 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synthetase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-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 absence of plasma
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
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: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Cn3cncn3)ccc3ccccc23)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: SXSUTNPGZOKCAQ-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 634.18, ALogP 4.22, HBA 7, HBD 2, PSA 95.39, QED 0.27
Compound (SMILES): COCC(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IQDRFVCZZNIOIK-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 590.12, ALogP 3.02, HBA 6, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): CCc1cc(NCc2nc3ccc(C)cc3o2)c(O)nc1C
InChIKey: MUPPXNKNEHWOEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 297.36, ALogP 3.72, HBA 5, HBD 2, PSA 71.18, QED 0.77
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 was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.6, ALogP 4.81, HBA 8, HBD 1, PSA 98.28, QED 0.31