lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)ccc1C
InChIKey: LGKFWTBHZUFRPF-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 644.75, ALogP 4.63, HBA 9, HBD 3, PSA 132.67, QED 0.19
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C[C@@H]3C)c(=O)[nH]2)ccc1C
InChIKey: CFXOKKSZPDFENA-QFIPXVFZSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 644.75, ALogP 4.63, HBA 9, HBD 3, PSA 132.67, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(c1ccccc1)c1ccccc1
InChIKey: KLZORRIEDRGOHR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.39, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1
InChIKey: HGEPGGJUGUMFHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.42, ALogP 2.09, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CN1CCCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)CC1
InChIKey: WOUFGRKLDBZDQW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.45, ALogP 2.84, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): Cc1ccnc(CNC(=O)Cc2c(C)ccc(NCS(=O)(=O)c3cccc(Cl)c3)c2O)c1F
InChIKey: TXJBVOWBNXLNJY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.97, ALogP 3.9, HBA 6, HBD 3, PSA 108.39, QED 0.41
Compound (SMILES): C[C@@H](OC[C@]1(c2ccccc2)CNC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HGPMXNZOBKZRFR-XIKOKIGWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.36, ALogP 5.01, HBA 2, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(OC4CCCCC4)cc3)CC2)c[nH]1
InChIKey: AJNLTWVTQIDWLF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.56, ALogP 4.84, HBA 4, HBD 1, PSA 50.38, QED 0.61
Compound (SMILES): c1cc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc(OC2CCCCC2)c1
InChIKey: MVQDOZILCNZCTP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.56, ALogP 4.84, HBA 4, HBD 1, PSA 50.38, QED 0.61
Compound (SMILES): CCN1CCCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)CC1
InChIKey: IZYDTQJGWHVRAI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.48, ALogP 3.23, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): C[C@H](OC[C@@]1(c2ccccc2)CNC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HGPMXNZOBKZRFR-KPZWWZAWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.36, ALogP 5.01, HBA 2, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CNS3(=O)=O)cc2)c2ccccc2n1
InChIKey: IGMJBXNPPIZSAX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 428.47, ALogP 1.65, HBA 6, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(N4CCCCC4)cc3)CC2)c[nH]1
InChIKey: ZNRHTIOVOPWMFW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.55, ALogP 4.12, HBA 4, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCNCC1
InChIKey: AQVXXAKWEQRORX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.55, ALogP 2.18, HBA 5, HBD 2, PSA 73.49, QED 0.65
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C(=N\OCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: FDTWCNPUYSAMHO-OUADDPIDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 701.71, ALogP 6.33, HBA 6, HBD 1, PSA 73.4, QED 0.09
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCN(C)CC1
InChIKey: RFSNGIFDMPUEFP-YXHYVMOGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 652.68, ALogP 5.21, HBA 6, HBD 1, PSA 67.41, QED 0.15
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCSCC1
InChIKey: MGGHRIXQZRIDQH-RTOHIFTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 655.71, ALogP 6.02, HBA 6, HBD 1, PSA 64.17, QED 0.13
Compound (SMILES): COc1ccccc1CNCCNC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIKey: ARDKXDPBRYTTRZ-AREMUKBSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 661.65, ALogP 6.08, HBA 4, HBD 3, PSA 89.7, QED 0.15
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C(=N\OCCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: HAICMSYYIMFNOF-XAHIPPIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 715.74, ALogP 6.72, HBA 6, HBD 1, PSA 73.4, QED 0.08
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC/C(=N\OCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: BVLMVGJWTZPXLY-BCAQGFRRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 715.74, ALogP 6.72, HBA 6, HBD 1, PSA 73.4, QED 0.08
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCN1CCS(=O)(=O)CC1
InChIKey: RJNBLSFDQIUPTN-RTOHIFTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 687.71, ALogP 4.7, HBA 7, HBD 1, PSA 98.31, QED 0.15
Compound (SMILES): Cc1cc(COc2ccc(CC3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: BZIUKEPVFXHVPZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 440.52, ALogP 2.97, HBA 6, HBD 2, PSA 105.59, QED 0.45
Compound (SMILES): O=C(CCOc1ccc(CN2CCCCC2)cc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: ORPPQFQPOWCXQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 410.56, ALogP 3.65, HBA 4, HBD 1, PSA 61.46, QED 0.72
Compound (SMILES): O=C(CCc1ccc(CN2CCCCC2)cc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: GLTZKRDHVUETRJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.56, ALogP 3.81, HBA 3, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): C=CCCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1O
InChIKey: AKWSKIZOKQVEAX-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 297.36, ALogP 3.24, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCc1ccccn1
InChIKey: GCBHRSJNRKIGLN-DBCLQSBCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 617.59, ALogP 6.56, HBA 5, HBD 1, PSA 73.82, QED 0.14
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)NCC)NC(=O)OC(C)(C)C
InChIKey: UCJSDYSBRSWVAI-YAFRSCOQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 300.4, ALogP 2.37, HBA 4, HBD 3, PSA 91.82, QED 0.5
Compound (SMILES): C=CCOc1ccc(S(=O)(=O)c2ccc(C)nc2Nc2c(C)cc(C)cc2C)cc1
InChIKey: LNYRBZXTTWGMJY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.55, ALogP 5.46, HBA 5, HBD 1, PSA 68.29, QED 0.51
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-HFYZCPLSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 14330 nM (pChEMBL 4.840000152587891)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XJVNQCSIUNALQZ-JKSHRDJASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 558.8, ALogP 8.76, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCN3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AHUZLYOZXJCTOR-IOSPBWAASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 583.9, ALogP 7.15, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCN3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OKBBLGLOMQPAIO-MXMJEZIOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 585.87, ALogP 6, HBA 6, HBD 2, PSA 79.23, QED 0.31
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)NC(C)C)NC(=O)OC(C)(C)C
InChIKey: YMCGATXFSWENJS-SEJMYLSOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 314.43, ALogP 2.76, HBA 4, HBD 3, PSA 91.82, QED 0.5
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)NC(C)(C)C)NC(=O)OC(C)(C)C
InChIKey: HIIWHKHVROYNNT-OOIIIRTPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.46, ALogP 3.15, HBA 4, HBD 3, PSA 91.82, QED 0.52
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)Nc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JSSPXSZSKGUFLI-SJPXOZHESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.45, ALogP 3.88, HBA 4, HBD 3, PSA 91.82, QED 0.52
Compound (SMILES): CCCn1nnc2ccccc21
InChIKey: KMHKYOIGRHFJBP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 72380 nM (pChEMBL 4.139999866485596)
Descriptors: MW 161.21, ALogP 1.84, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cn1ccc(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(Cl)c2)n1
InChIKey: LLXMTMODFSWNAD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in CHO cells
Measurement: IC50 = 1783 nM (pChEMBL 5.75)
Descriptors: MW 415.88, ALogP 5.04, HBA 5, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)NCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HTKXROOHCJNGFN-YIRPMMGJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.47, ALogP 3.56, HBA 4, HBD 3, PSA 91.82, QED 0.49
Compound (SMILES): O=C1NC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N1
InChIKey: PKXHFVKACNEDII-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.34, ALogP 4.45, HBA 2, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: DLPSDPPZXRJQOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 355.76, ALogP 3.52, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): CN(C)CCc1ccc(OCCN2CCCCC2)cc1
InChIKey: MYIRACVNWVDBDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 276.42, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: ISEHGRGNSOYPTL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 383.81, ALogP 4.3, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): CCCCn1nnc2ccccc21
InChIKey: IDXCVQOKCGDSOR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 68110 nM (pChEMBL 4.170000076293945)
Descriptors: MW 175.23, ALogP 2.23, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CCCN1CCCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)CC1
InChIKey: YEVWEVZCZZLCDV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.5, ALogP 3.62, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): O=C1NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)N1
InChIKey: OEVUUUYSUGCHHG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.33, ALogP 4.59, HBA 2, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): O=C1NC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)N1
InChIKey: OEVUUUYSUGCHHG-KRWDZBQOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.33, ALogP 4.59, HBA 2, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): CN(C)CCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: WRSUYQIVSSAGAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 290.45, ALogP 3.05, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIKey: VIANWBJPMVJZPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.94, ALogP 3.14, HBA 7, HBD 2, PSA 86.28, QED 0.56
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3cc4ccccc4s3)cc12
InChIKey: YTWHOIRGYHVQST-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.57, ALogP 5.01, HBA 5, HBD 1, PSA 48.47, QED 0.48
Compound (SMILES): CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)CC1
InChIKey: PXBVPDIMCOILPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 512.39, ALogP 3.25, HBA 7, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: ZEGYSPXGRXXXRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.51, ALogP 3.19, HBA 4, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: PHCBTLDDOYDHMH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.51, ALogP 3.48, HBA 5, HBD 1, PSA 69.56, QED 0.71
Compound (SMILES): Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCCOc1ccccc1
InChIKey: QDDLDRPEMRIBFR-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.44, ALogP 4.13, HBA 6, HBD 3, PSA 87.5, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: JHHLVVDASBMHIL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 441.51, ALogP 2.53, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CN(C)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LLSCCRZEAHDGPJ-BFUOFWGJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.39, ALogP 5.35, HBA 2, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCN1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIKey: CJCJGNDYISQCMT-JLTOFOAXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 460.42, ALogP 5.74, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCCN(C2CCCCC2)CC1
InChIKey: XLTUDYWAYYSSJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.58, ALogP 4.41, HBA 5, HBD 1, PSA 69.56, QED 0.65
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(NC4CCCCC4)cc3)CC2)c[nH]1
InChIKey: RHHGOFGWHKEBMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.58, ALogP 4.88, HBA 4, HBD 2, PSA 53.18, QED 0.59
Compound (SMILES): Cc1cc(NCCN2CCOCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VSCMFXUBMBBKGL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 504.51, ALogP 4.2, HBA 7, HBD 2, PSA 84.95, QED 0.45
Compound (SMILES): Cc1cc(NCCN2CCCCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RYWGNULCGCOYJE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 502.54, ALogP 5.36, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): CCCC(C(=O)c1ccc(OC)cc1)N1CCCC1
InChIKey: HWYVHRCKBXGZLV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: OYYFMZJTKZIRQM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)NCCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VDTQRTHQKTVIHH-HINJULBWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.5, ALogP 3.6, HBA 4, HBD 3, PSA 91.82, QED 0.45
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)NC(=O)OC)NC(=O)OC(C)(C)C
InChIKey: YBAKWZAABWFUSD-CNOAHFENSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 330.39, ALogP 2.12, HBA 6, HBD 3, PSA 118.12, QED 0.51
Compound (SMILES): CCCC(C(=O)c1ccc(O)c(O)c1)N1CCCC1
InChIKey: KKTUFJIEHNEGDF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 263.34, ALogP 2.55, HBA 4, HBD 2, PSA 60.77, QED 0.63
Compound (SMILES): CCCC(C(=O)c1ccc(OC)c(OC)c1)N1CCCC1
InChIKey: AGRVUDWDZKZCAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 3.15, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): O=C(CCOc1ccc(C(=O)N2CCNCC2)cc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: WECKZQVIMSFZDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.53, ALogP 1.71, HBA 5, HBD 2, PSA 90.56, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: CNJHNAILYAGVJU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 427.48, ALogP 2.54, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(CCN3C(C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: OZLFXWYCUHTSQI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 455.54, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.42
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MHDHYYFMBUEFDO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 446.47, ALogP 4.69, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)CNc3ccc(Cl)cc3Cl)cc12
InChIKey: ABHLVXSUCSLTLA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.41, ALogP 4.9, HBA 5, HBD 2, PSA 60.5, QED 0.5
Compound (SMILES): O=C(/C=C/c1cnnc(O)c1)c1ccccc1
InChIKey: VWZIKFAOFGYHNE-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 226.24, ALogP 2.08, HBA 4, HBD 1, PSA 63.08, QED 0.64
Compound (SMILES): Cn1ncc(/C=C/C(=O)c2ccccc2)cc1=O
InChIKey: SZEQJADSNWIXLJ-BQYQJAHWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.26, ALogP 1.68, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): c1nc(CC2CCN(CCCOc3ccc(CN4CCCCC4)nc3)CC2)c[nH]1
InChIKey: HABVPVXZCVVPCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.57, ALogP 3.51, HBA 5, HBD 1, PSA 57.28, QED 0.66
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)nc1)N1CCCCC1
InChIKey: IZFIDGVZHUZMLV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.55, ALogP 3.15, HBA 5, HBD 1, PSA 74.35, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(N3C(C(=O)NO)CCCS3(=O)=O)cc2)c2ccccc2n1
InChIKey: XVLVIDNHSWHJBN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 441.51, ALogP 2.93, HBA 6, HBD 2, PSA 108.83, QED 0.47
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: GUFUIBGYQAWOSU-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.51, ALogP 4.65, HBA 6, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): O=C(/C=C/c1cnn(Cc2ccccc2)c(=O)c1)c1ccccc1
InChIKey: LDOSUUFVLZSBCS-VAWYXSNFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 316.36, ALogP 3.19, HBA 4, HBD 0, PSA 51.96, QED 0.54
Compound (SMILES): O=C(/C=C/c1cnn(-c2ccccc2)c(=O)c1)c1ccccc1
InChIKey: DWYHAQRXTKMHSH-VAWYXSNFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.33, ALogP 3.13, HBA 4, HBD 0, PSA 51.96, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(O)nnc1-c1ccccc1
InChIKey: VBPSUSJQVUTXKV-VAWYXSNFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.33, ALogP 3.75, HBA 4, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(C(=O)CC(=O)O)CC3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: MHANKFGOUIJXMB-CBUPUIKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.69, ALogP 4.74, HBA 5, HBD 1, PSA 73.32, QED 0.42
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccccc3)cc12
InChIKey: JOJFFROQDGNNND-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.56, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc12
InChIKey: XWUZCTLWAMDSLQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 455.56, ALogP 4.98, HBA 6, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc12
InChIKey: FCYYWOZROBLFFV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.57, ALogP 6.48, HBA 4, HBD 1, PSA 48.47, QED 0.31
Compound (SMILES): CCCC[C@@H](/C=N/NC(N)=O)NC(=O)OC(C)(C)C
InChIKey: GEVVGOJWOSVGQC-PFMRQGHBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 272.35, ALogP 1.72, HBA 4, HBD 3, PSA 105.81, QED 0.51
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)NC)NC(=O)OC(C)(C)C
InChIKey: INDZTGJHUVGWCH-CNOAHFENSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 286.38, ALogP 1.98, HBA 4, HBD 3, PSA 91.82, QED 0.51
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=N\OCCN2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: NVAXHPXABHECLZ-RHJPCWOWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 625.61, ALogP 4.91, HBA 6, HBD 1, PSA 73.4, QED 0.16
Compound (SMILES): C/C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCC(C)N1CCOCC1
InChIKey: TUNMFJCBMPOPCN-CFYPMAHTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 653.67, ALogP 5.69, HBA 6, HBD 1, PSA 73.4, QED 0.18
Compound (SMILES): COc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: OBCLZHTWDDSMKP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 514.53, ALogP 5.56, HBA 7, HBD 3, PSA 130.99, QED 0.24
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: QOPVTBREBXMUEH-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 527.57, ALogP 5.62, HBA 7, HBD 3, PSA 125, QED 0.23
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(CN(C)C)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: LOUPLJQVPFCQAF-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.6, ALogP 5.61, HBA 7, HBD 3, PSA 125, QED 0.21
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccncc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: QDEQFPLPUAKJBB-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 561.59, ALogP 6.61, HBA 7, HBD 3, PSA 134.65, QED 0.15
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(Cc3ccccc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: PTMVVCSTHXKCTP-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 574.63, ALogP 7.14, HBA 6, HBD 3, PSA 121.76, QED 0.13
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccccc3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: AJIRSYDCLPFAGH-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 560.6, ALogP 7.22, HBA 6, HBD 3, PSA 121.76, QED 0.14
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ncccn3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: ZUMLOVQWFRRUDP-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 562.58, ALogP 6.01, HBA 8, HBD 3, PSA 147.54, QED 0.16
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccccc3)cc12
InChIKey: XEVWMHHQHAYAET-JLHYYAGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.52, ALogP 4.19, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)CCc3ccccc3)cc12
InChIKey: IUDNNDSWNNHACP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 4.11, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc12
InChIKey: MTPRCFWBPJTYBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.58, ALogP 5.46, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): FC1(F)CCN(Cc2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)CC1
InChIKey: XDGUQVBQTIPEEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.56, ALogP 4.36, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCCN(CC2CC2)CC1
InChIKey: XYVXRNDLTGYJFF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.53, ALogP 3.48, HBA 5, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3nccc(C)c3F)c2O)cc1Cl
InChIKey: DIHLRABKSMIOAA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.97, ALogP 4.16, HBA 5, HBD 3, PSA 108.39, QED 0.43
Compound (SMILES): Cc1ccnc(CNC(=O)Cc2c(C)ccc(NS(=O)(=O)c3cccc(Cl)c3)c2O)c1F
InChIKey: JFWGYVBWNFXOCC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.95, ALogP 3.86, HBA 5, HBD 3, PSA 108.39, QED 0.45
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1ccc2nc(N(C)CCN(C)C)cc(C)c2c1
InChIKey: FATILOSFLIMSIT-XDJHFCHBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 402.54, ALogP 4.58, HBA 4, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=N\OCCCN2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12
InChIKey: JIWGLAUBRTXBNX-XKKPCFNCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H] labelled Substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 639.64, ALogP 5.3, HBA 6, HBD 1, PSA 73.4, QED 0.14
Compound (SMILES): Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCc1ccccc1
InChIKey: KNHPRBKTWYLEJY-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 347.42, ALogP 3.91, HBA 5, HBD 3, PSA 78.27, QED 0.65
Compound (SMILES): CCCC[C@@H](/C=N/OC(=O)N1CCOCC1)NC(=O)OC(C)(C)C
InChIKey: ZSLOQCJCMJUQOV-VLURKWGBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.42, ALogP 2.52, HBA 6, HBD 1, PSA 89.46, QED 0.45
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@@H](C)Cc1ccccc1
InChIKey: VUVLQWZOUOAKHY-UQQRSYNHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 404.51, ALogP 2.93, HBA 5, HBD 2, PSA 92.26, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(CCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: CQRGBZXJHXSJGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.57, ALogP 3.63, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCCN(C2CCCCC2)CC1
InChIKey: CQEXDWGGRJLLLQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.57, ALogP 4.55, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCCc1ccccc1
InChIKey: QXKXXLBLHIFKPN-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.45, ALogP 4.3, HBA 5, HBD 3, PSA 78.27, QED 0.61
Compound (SMILES): CCCCNC(=O)N1Cc2n[nH]c(NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1
InChIKey: GZKUIKKDBXPCIY-HNNXBMFYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.13, HBA 3, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)NCC(=O)OCC)NC(=O)OC(C)(C)C
InChIKey: YLMDCQCJVZEUAG-NNLQFVHNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.44, ALogP 1.92, HBA 6, HBD 3, PSA 118.12, QED 0.33
Compound (SMILES): c1cnc2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2c1
InChIKey: RLRWSHZQDLRAMQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.47, ALogP 3.68, HBA 4, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): Nc1ncc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)cn1
InChIKey: LGEYQYDXUVDVQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.51, ALogP 3.17, HBA 6, HBD 2, PSA 92.95, QED 0.57
Compound (SMILES): CC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccccc3)c2C1
InChIKey: SFYXQHJWZIXJLT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 284.32, ALogP 1.45, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIKey: MNHUQWLYQCWPDS-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 9908 nM (pChEMBL 5)
Descriptors: MW 271.71, ALogP 2.97, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)cc12
InChIKey: ZNWUBMACIGWLIN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.07, ALogP 6.11, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc12
InChIKey: UQHRKZZEJAOTMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.6, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCCCC1
InChIKey: IYSCXIDLCZLYNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.56, ALogP 3.76, HBA 4, HBD 1, PSA 61.46, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)Nc1[nH]nc2c1CN(C(=O)Nc1ccccc1)C2
InChIKey: QAROPOMHRWJDMK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.41, ALogP 3.14, HBA 3, HBD 3, PSA 90.12, QED 0.67
Compound (SMILES): NC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccccc3)c2C1
InChIKey: AMPGTDPLFIQJLI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.31, ALogP 0.99, HBA 3, HBD 3, PSA 104.11, QED 0.78
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)OC(C)(C)C
InChIKey: LOTRMFMPZMRMGH-VLURKWGBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 342.44, ALogP 2.1, HBA 5, HBD 2, PSA 92.26, QED 0.57
Compound (SMILES): CCCC[C@@H](/C=N/NC(=O)N1CCc2ccccc21)NC(=O)OC(C)(C)C
InChIKey: XFJFXJUUFGRLHF-YIRPMMGJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in a fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 374.49, ALogP 3.83, HBA 4, HBD 2, PSA 83.03, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc2nc(N(C)CCN(C)C)cc(C)c2c1
InChIKey: QQBISDXUKXKTKU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 457.58, ALogP 4.69, HBA 6, HBD 1, PSA 74.5, QED 0.41