lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(CNCc3c[nH]c4ccccc34)cccc2c1
InChIKey: SBMUMNGAFXWMQQ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 286.38, ALogP 4.61, HBA 1, HBD 2, PSA 27.82, QED 0.56
Compound (SMILES): C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: GIRIHYQVGVTBIP-NJYUBDSESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Tested for inhibition against purified catalytic subunit of protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 767.92, ALogP 2.58, HBA 8, HBD 6, PSA 220.54, QED 0.15
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: ZYZCGGRZINLQBL-GWRQVWKTSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibitory concentration required against protein phosphatase 1 using pNPP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 995.19, ALogP 0.83, HBA 11, HBD 11, PSA 340.64, QED 0.04
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated In vitro for its activity by binding to Dopamine receptor D2 in the rat brain using [3H]NPA as radioligand.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1)C(F)(F)F
InChIKey: RTOXSJOYXMFDNR-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.51, ALogP 4.08, HBA 4, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): CCCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: TYNLGMGANHYOFS-CQPDLKSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 340.51, ALogP 5.28, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): NCCCCNC(=O)[C@H](CCCCNCc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: ZFHHOLCVRAGHIE-LJAQVGFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 485.68, ALogP 4.59, HBA 4, HBD 5, PSA 94.97, QED 0.16
Compound (SMILES): CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](NCc4ccccc4)[C@@H](O)[C@@H](C)C2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: NMDYEYAQYUCPJO-YXVHJZLZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity for Protein kinase C delta
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 715.8, ALogP 4.24, HBA 12, HBD 5, PSA 188.92, QED 0.1
Compound (SMILES): C[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: BWNQBQAKVQVBHH-CZKBIPHFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 298.43, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: LBPNAQUMYVHJFL-SKCDSABHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 739.66, ALogP 2.09, HBA 9, HBD 3, PSA 177.28, QED 0.19
Compound (SMILES): CCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: STCMXLSWPAFYPU-XTORZRHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.48, ALogP 4.89, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CCCCCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: LRKBTRNJFNIXMH-XQRZRPSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.59, ALogP 6.45, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: XDRPNNIYQDBGCD-PMCHYTPCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 729.79, ALogP 1.08, HBA 11, HBD 3, PSA 220.42, QED 0.09
Compound (SMILES): Oc1cccc([C@@H]2CCCNC2)c1
InChIKey: HYUOAVGLJXTEGX-SNVBAGLBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 177.25, ALogP 1.86, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CCN1C(=O)C=CC1=O
InChIKey: HDFGOPSGAURCEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 125.13, ALogP -0.07, HBA 2, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GJNDXQBALKCYSZ-RYUDHWBXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity was evaluated against recombinant human calpain I
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 264.32, ALogP 0.78, HBA 3, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: TUGRHJMHLNWTQU-SKCDSABHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 715.76, ALogP 0.69, HBA 11, HBD 3, PSA 220.42, QED 0.1
Compound (SMILES): NCCCNC(=O)[C@H](CNCc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: LEUXVEFDUIWOPN-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 429.57, ALogP 3.03, HBA 4, HBD 5, PSA 94.97, QED 0.24
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: KVWMHJWVMWYMFJ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.64, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): NCCNC(=O)[C@H](CNCc1ccc2ccccc2c1)NCc1ccc2ccccc2c1
InChIKey: QZPYDAAHESFSIR-SANMLTNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 426.56, ALogP 3.32, HBA 4, HBD 4, PSA 79.18, QED 0.31
Compound (SMILES): CCCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: WLAOFEXUHCVHAH-ZEVFXQAJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.53, ALogP 5.67, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: RDDJLUVPXZTDCT-QQSVUBKYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.53, ALogP 3.19, HBA 5, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1Cl
InChIKey: GVHWTQYNZUNGIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 3 - 300
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 213.62, ALogP 1.15, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: FDOQZTHOZSRANS-RUZDIDTESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 426.52, ALogP 4.71, HBA 3, HBD 2, PSA 83.63, QED 0.43
Compound (SMILES): N.N.O=c1[nH]c(=O)n(C2CC(O)C(OP(=O)(O)O)O2)cc1F
InChIKey: CAGMMLBKTUEXOU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inactivation of thymidylate synthetase measured asKi at 6.8 pH 30 degrees Celsius temp
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.15, ALogP -1.61, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccncc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: XNBZARYLEJBXGA-NQCNTLBGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 578.65, ALogP 1.4, HBA 8, HBD 2, PSA 144, QED 0.36
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: WIZKLFDOJHHCKL-NQCNTLBGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 578.65, ALogP 1.4, HBA 8, HBD 2, PSA 144, QED 0.36
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCN2CCOCC2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: GENBPMUXYQPOPS-UXMRNZNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 614.72, ALogP 0.53, HBA 9, HBD 2, PSA 143.58, QED 0.27
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cc[nH]cc-2n1
InChIKey: BZFAZUWAVUWCCI-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 460.97, ALogP 3.46, HBA 5, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): CC1=NN(CCOc2ccc3ccccc3c2)C(=O)C1
InChIKey: ISBUYSPRIJRBKX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.32, ALogP 2.83, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): O=C(O)CCCCCNC(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: AIQVHEKDZNMUKX-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.57, ALogP 6.35, HBA 2, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3cccc(Cl)c3)CC1)=CCC2
InChIKey: PFBQXBPMJULGOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 396.96, ALogP 5.28, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)=CCC2
InChIKey: BKHFZQKDLQQYGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 430.51, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): C(#CCN1CCCC1)COC1=NOCC1
InChIKey: JBWNQBYECBRHET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor M1 in rat brain using [3H]-PZ (pirenzepine) radioligand at a concentration of 1 nM
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 208.26, ALogP 0.84, HBA 4, HBD 0, PSA 34.06, QED 0.63
Compound (SMILES): CN(C)CC#CCN1OCCC1=O
InChIKey: ZDZCQJUIQDQGSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor M1 in rat brain using [3H]-PZ (pirenzepine) radioligand at a concentration of 1 nM
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 182.22, ALogP -0.28, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): O=C1CCON1CC#CCN1CCCC1
InChIKey: VMJSEWCRPGCNOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor M1 in rat brain using [3H]-PZ (pirenzepine) radioligand at a concentration of 1 nM
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 208.26, ALogP 0.25, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CCCCC(C)(C)C(O)c1cccc(OCc2cccc(C(=O)OC)c2)c1
InChIKey: BBZMOSMKOMFEJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.49, ALogP 5.3, HBA 4, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1)OCCO3
InChIKey: WIPYZVWMYZARKZ-NQCNTLBGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 642.71, ALogP 0.05, HBA 9, HBD 4, PSA 186.07, QED 0.17
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 179.17, ALogP 0.5, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): Cc1ccc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIKey: XKGROCZBAKXQSW-OUKQBFOZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.49, ALogP 6.47, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: BWNQBQAKVQVBHH-LQVSISNVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 298.43, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: QQSPWJZNPRUUJQ-CMTIAEDTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 572.77, ALogP 4.86, HBA 5, HBD 3, PSA 129.64, QED 0.3
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCOC)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: QRPOAUIYMZVKSE-XJDOXCRVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.61, ALogP 0.45, HBA 8, HBD 2, PSA 140.34, QED 0.32
Compound (SMILES): CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: JRLOEMCOOZSCQP-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 = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 335.45, ALogP 5.43, HBA 3, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XCMUCRMMVDSVEL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.17, ALogP 0.41, HBA 4, HBD 2, PSA 109.54, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: XUGWUUDOWNZAGW-VDAHYXPESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Evaluated for the 50% inhibition of S-Adenosyl-homocysteine (AdoHcy) hydrolase L929 lysate from murine L-929 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 263.26, ALogP -1.4, HBA 8, HBD 4, PSA 130.31, QED 0.49
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc([S+](C)[O-])cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: VVFWIKQAXZHMNQ-WWBASHGMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 556.77, ALogP 5.2, HBA 4, HBD 3, PSA 118.56, QED 0.28
Compound (SMILES): CC(C)c1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: TVIRTWMMZYUJOB-INOCPDNRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.59, ALogP 4.31, HBA 4, HBD 4, PSA 98.66, QED 0.29
Compound (SMILES): O=C(O)CN(C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: FTYMQXKRULTMEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 0.3 - 2.3
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 300.27, ALogP 2.33, HBA 4, HBD 1, PSA 100.75, QED 0.67
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)OC)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: OQMHERXUKYCBIC-ZENAZSQFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.55, ALogP 0.86, HBA 8, HBD 1, PSA 128.31, QED 0.44
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)O)cc1
InChIKey: HSMNQINEKMPTIC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 194.19, ALogP 0.08, HBA 3, HBD 3, PSA 92.42, QED 0.59
Compound (SMILES): O=C(O)CN(C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: DODUYDHREXBMOW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 1.5 - 16
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.72, ALogP 3.07, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: XCVPQQKZRNPVKM-NVQGEFCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: TYNLGMGANHYOFS-VPQTXNHLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.51, ALogP 5.28, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC(=O)N(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIKey: AIDUVQSRLOCSLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 0.6 - 47
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 238.2, ALogP 1.03, HBA 4, HBD 1, PSA 100.75, QED 0.62
Compound (SMILES): CC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIKey: ZGNWAMZWJGOIAU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 9 - 69
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.65, ALogP 1.78, HBA 2, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cccc1c23
InChIKey: CXOJEFXQICMXBG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 0.15 - 3.3
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 227.22, ALogP 1.88, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=C(O)Cn1c(=O)c2ccccc2c2ccccc21
InChIKey: MWCWZXJYYOFOAS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 4.9 - 23
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 253.26, ALogP 2.24, HBA 3, HBD 1, PSA 59.3, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2CCc2ccccc21
InChIKey: PPDITWWAUXVIGN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 10 - 520
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.31, ALogP 2.52, HBA 2, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CCCCNS(=O)(=O)c1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: BLYOONREWFOUNV-FIYSCABWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki = 4868 nM (pChEMBL 5.309999942779541)
Descriptors: MW 565.69, ALogP 3.26, HBA 6, HBD 5, PSA 144.83, QED 0.13
Compound (SMILES): CC(=O)N(CC(=O)O)c1ccccc1
InChIKey: SHXTZVXDUILKNY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 193.2, ALogP 1.12, HBA 2, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): O=C(O)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIKey: ALFVGZFBEKKEJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 0.02 -0.64
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.27, ALogP 2.23, HBA 6, HBD 1, PSA 143.89, QED 0.62
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: ZDQSOHOQTUFQEM-NURRSENYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: 50% inhibitory concentration of competitive binding against hCyp-18 PPIase activity using uncoupled assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 792.02, ALogP 4.47, HBA 12, HBD 3, PSA 178.36, QED 0.2
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: NXWYVJHEZWSOOF-GHLPGFMCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Effective concentration determined was towards FK506 binding protein 12 by competitive binding assay using [3H]-dihydro FK-506 as radioligand
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 868.12, ALogP 6.56, HBA 12, HBD 2, PSA 167.36, QED 0.16
Compound (SMILES): CCN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: JXPOSONKGPLCCC-KRWDZBQOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.49, ALogP 1.75, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc(Cl)ccc2S(=O)(=O)N1CC
InChIKey: OFZUFEGVGGUHAB-OYKVQYDMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492, ALogP 1.71, HBA 5, HBD 2, PSA 112.65, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NCC(=O)O)cc1
InChIKey: SIEIOUWSTGWJGE-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 209.2, ALogP 0.51, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CCCCCC(O)c1cccc(OCc2cccc(C(=O)O)n2)c1
InChIKey: CIWKGUMRBGOESV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO),
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.4, ALogP 3.97, HBA 4, HBD 2, PSA 79.65, QED 0.68
Compound (SMILES): CC(=O)N(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIKey: BVQBORAJKSUBLG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 10 - 42
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 238.2, ALogP 1.03, HBA 4, HBD 1, PSA 100.75, QED 0.62
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: YSFCXUVJRZHCIF-UXMRNZNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 577.66, ALogP 2.01, HBA 7, HBD 2, PSA 131.11, QED 0.37
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2S(=O)(=O)N1
InChIKey: UCUYHDVVFOFHMO-VYRBHSGPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.42, ALogP 0.82, HBA 4, HBD 2, PSA 92.34, QED 0.77
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(SC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: ZQJRBAHLNKPYFN-CMTIAEDTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.77, ALogP 6.18, HBA 4, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): CCCCCC(O)c1cccc(OCc2cccc(C(=O)OC)n2)c1
InChIKey: CUANJPSRKNDYPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.42, ALogP 4.06, HBA 5, HBD 1, PSA 68.65, QED 0.55
Compound (SMILES): COc1ccc(N(CC(=O)O)C(=O)c2ccccc2)cc1
InChIKey: IJTTVEDRRSXZOM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 0.1 - 7
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 285.3, ALogP 2.43, HBA 3, HBD 1, PSA 66.84, QED 0.92
Compound (SMILES): Cc1ccc(N(CC(=O)O)C(=O)c2ccccc2)cc1
InChIKey: IZBVPKXZYVQSFQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 0.5 - 16
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 269.3, ALogP 2.73, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): O=C(O)CN(C(=O)c1ccccc1)c1ccccc1
InChIKey: NHWGJPPIJZCZBZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 6 - 14
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 255.27, ALogP 2.42, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: QEDBICOHBYUHKM-XJDOXCRVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 529.62, ALogP 1.21, HBA 7, HBD 2, PSA 131.11, QED 0.49
Compound (SMILES): CC(=O)N(CC(=O)O)c1ccc(N)cc1
InChIKey: KSNBINLJAHGAQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 20 - 160
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 208.22, ALogP 0.71, HBA 3, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): CCCCCC(O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIKey: KOFXOCZOOZGDDT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.4, ALogP 5.9, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): N#CN1CC(CNC(=O)C2CCCCC2)C1
InChIKey: QFRLOVNUDLMMCT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 221.3, ALogP 1.1, HBA 3, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1ccc2ccccc2c1
InChIKey: XPQCDYYJHJOAIC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 229.24, ALogP 1.65, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: HUKQWHBZPIMEDH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 32 - 110
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 224.17, ALogP 0.41, HBA 4, HBD 2, PSA 109.54, QED 0.57
Compound (SMILES): CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
InChIKey: RYXXNZJDWSUNTN-BGERDNNASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.64, ALogP 1.61, HBA 7, HBD 2, PSA 131.11, QED 0.34
Compound (SMILES): CC(=O)N(CC(=O)O)c1ccc(O)cc1
InChIKey: XZFYOMHRTSFFJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 10 - 130
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 209.2, ALogP 0.83, HBA 3, HBD 2, PSA 77.84, QED 0.77
Compound (SMILES): COc1ccc(N(CC(=O)O)C(C)=O)cc1
InChIKey: GAGJYAFLOPXOEB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 7 - 130
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 223.23, ALogP 1.13, HBA 3, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CCN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: NYRPMOIPQNHQBP-ZENAZSQFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 444.51, ALogP 1.32, HBA 6, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): N#CN1CC(CNS(=O)(=O)c2ccccc2)C1
InChIKey: UIOWYXXRERXCMP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 251.31, ALogP 0.38, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC(CNC(=O)c2ccccc2)C1
InChIKey: HZJOEDHTKKTHRB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 215.26, ALogP 0.83, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCC2CC2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: NZMCMOIXNALXMC-BGERDNNASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 541.63, ALogP 1.22, HBA 7, HBD 2, PSA 131.11, QED 0.46
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccccn3)s2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: PMYZWRMMIATWCB-PMCHYTPCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 753.88, ALogP 1.91, HBA 11, HBD 3, PSA 190.17, QED 0.13
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2cc[nH]cc-2n1
InChIKey: YKDGUSPLRQPKMU-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity on Coagulation factor X
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.51, ALogP 2.2, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: JUTKGBPAHJLHPE-BBQAJUCSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against calpain-I
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.53, ALogP 2.5, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): O=C([O-])CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12.[Na+]
InChIKey: GWTPXWWLSRHUIU-RRABGKBLSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was tested for its inhibitory activity against rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 422.42, ALogP 2.68, HBA 7, HBD 3, PSA 120.84, QED 0.42
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2CO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: KRMDDILTPWLCKE-QQSVUBKYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.53, ALogP 2.67, HBA 5, HBD 5, PSA 118.89, QED 0.26
Compound (SMILES): N#CN1CCC1
InChIKey: VEYKJLZUWWNWAL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 82.11, ALogP 0.17, HBA 2, HBD 0, PSA 27.03, QED 0.39
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCN2CCCC2=O)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: QKKFPSGZOBUBTA-NQCNTLBGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 612.71, ALogP 0.82, HBA 8, HBD 2, PSA 151.42, QED 0.28
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCn2ccnc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: BIFVBGHLDXAKOG-NQCNTLBGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 595.68, ALogP 1.09, HBA 9, HBD 2, PSA 148.93, QED 0.25
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
InChIKey: KYCCSMADZNCBDK-XJDOXCRVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.6, ALogP 0.99, HBA 7, HBD 2, PSA 131.11, QED 0.37
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: GNKIXAASVIXMPQ-SKCDSABHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 591.69, ALogP 2.05, HBA 7, HBD 2, PSA 131.11, QED 0.35
Compound (SMILES): C[N+](C)(C)CC#CCN1OCCC1=O
InChIKey: VMJUMJZAOIVNNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor M1 in rat brain using [3H]-PZ (pirenzepine) radioligand at a concentration of 1 nM
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 197.26, ALogP -0.14, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1=Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
InChIKey: DIKNOIHZCQZNQL-FQEVSTJZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 541.63, ALogP 2.04, HBA 7, HBD 2, PSA 131.11, QED 0.35
Compound (SMILES): CCCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
InChIKey: BPOXPDBMVNWHQX-HMTLIYDFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 557.67, ALogP 2, HBA 7, HBD 2, PSA 131.11, QED 0.32
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc(F)cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: RKPKFJWNGYASQH-PMCHYTPCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 702.78, ALogP 1.31, HBA 9, HBD 3, PSA 177.28, QED 0.18
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(F)cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: BFJNEPDSKFMGFV-SKCDSABHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 688.76, ALogP 0.92, HBA 9, HBD 3, PSA 177.28, QED 0.18
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: AEXBFURQTIOAFU-PMCHYTPCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 753.68, ALogP 2.48, HBA 9, HBD 3, PSA 177.28, QED 0.17
Compound (SMILES): CCCCCC(C)(O)c1cccc(OCc2ccccn2)c1
InChIKey: JVLDBSMJDUITJV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 299.41, ALogP 4.45, HBA 3, HBD 1, PSA 42.35, QED 0.73
Compound (SMILES): CCCCCC(C)(O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: PUPULQCZPABFPH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.47, ALogP 5.6, HBA 3, HBD 1, PSA 42.35, QED 0.54
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: LFFGXCHUIUEMCG-PMCHYTPCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 684.79, ALogP 1.17, HBA 9, HBD 3, PSA 177.28, QED 0.18
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: RMFBRTUWKVBHBU-SKCDSABHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 670.77, ALogP 0.78, HBA 9, HBD 3, PSA 177.28, QED 0.19
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
InChIKey: BIIUYOCHFKDREW-OYKVQYDMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.59, ALogP 0.83, HBA 7, HBD 2, PSA 131.11, QED 0.5
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(C)(=O)=O)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: VDKSRDRLBCRDJG-XJDOXCRVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 608.7, ALogP -0.64, HBA 9, HBD 3, PSA 177.28, QED 0.22
Compound (SMILES): CC(=O)N(CC(=O)O)c1ccc(C)cc1
InChIKey: ZDGFHSPRHNQBMQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 7 - 33
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 207.23, ALogP 1.43, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: DLCYKLDSIUJNLE-COPCDDAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 439.56, ALogP 3.22, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): CC(C)c1cc(/C=C/c2cccs2)cc(C(C)C)c1O
InChIKey: UCBVHQUENQGCTG-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 286.44, ALogP 5.87, HBA 2, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: NFMRFQNSUWXJSA-XPWALMASSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.66, ALogP 4.75, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): N#CN1CCCC1CNC(=O)c1ccccc1
InChIKey: FOGFAEVNSYGOFG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 229.28, ALogP 1.36, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3ccccc3)CC1)=CCC2
InChIKey: PLKWFBNSIMCFTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75