lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C(P(=O)(O)O)P(=O)(O)O
InChIKey: QVGLYOINLUXXHK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 275.18, ALogP 0.75, HBA 3, HBD 4, PSA 118.3, QED 0.51
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cnccc3Cl)nc1)CC2
InChIKey: AGPTZOURDHRCAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 415.28, ALogP 5.48, HBA 4, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): O=P(O)(O)C(Nc1ccccn1)P(=O)(O)O
InChIKey: OEAFYMDEEMRBOS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 268.1, ALogP 0.13, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: PBCRELBKGRVORN-DFVFADGESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1244.55
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: NUBKAVGOKIBUDW-DZDBGDIESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1203.51
Compound (SMILES): CN(CCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: CCUVTLJATBXQHJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.28, ALogP 0.94, HBA 4, HBD 5, PSA 138.53, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: IYEVXJPUTMBOTO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(=O)(=O)N(CC(=O)O)Cc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: UTVAYVOWTJFEEU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: SKADGQGCAOBKKC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1)NO
InChIKey: HGCCQMHYESJBML-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 598.02, ALogP 2.45, HBA 9, HBD 4, PSA 205.12, QED 0.15
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c1)NO
InChIKey: XCCIACQOXSWRJQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 581.56, ALogP 1.94, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: CSPDSJARPZQPMQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 563.57, ALogP 1.8, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccn1)P(=O)(O)O
InChIKey: XXNASZAYANFLID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O
InChIKey: DNTYYKAZXNGNBX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 282.12, ALogP 0.23, HBA 3, HBD 5, PSA 135.29, QED 0.5
Compound (SMILES): COc1ccccc1CN[C@H]1[C@@H]2CCC[C@@H]2N[C@H]1c1ccccc1
InChIKey: NDMOYPJHBNNRIM-ZFMNYDKASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 322.45, ALogP 3.67, HBA 3, HBD 2, PSA 33.29, QED 0.88
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: CMAZOTLBTNGGSS-TVEITAAYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1145.4
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)CNC1=O
InChIKey: URGHEMXGVHHWOC-DBUBICOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1135.39
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cncnc3C)nc1)CC2
InChIKey: YHPSNTANVVYMJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.4, ALogP 4.89, HBA 5, HBD 1, PSA 80.24, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cnccc3C)nc1)CC2
InChIKey: LVSAENFYLMSCED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3Cl)nc1)CC2
InChIKey: LPJUSCDLIIKTBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.28, ALogP 5.48, HBA 4, HBD 1, PSA 67.35, QED 0.58
Compound (SMILES): CN(CCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: GSOPCSRILKZIPB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.25, ALogP 0.55, HBA 4, HBD 5, PSA 138.53, QED 0.43
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: RGDPJPMKLABBRX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 583, ALogP 3.03, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3ccncc3)nc1)CC2
InChIKey: UCAXYFBSKDHLRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.86, ALogP 4.61, HBA 4, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3cnccn3)nc1)CC2
InChIKey: VBVQALLSEUJYOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 429.4, ALogP 4.37, HBA 5, HBD 1, PSA 80.24, QED 0.67
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)CSSC[C@H](C(=O)N[C@@H](Cc2cccc(F)c2)C(N)=O)NC1=O
InChIKey: XXEIFBVIMQQYBX-HGYOODBQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1113.33
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: LTACDVAIRNGSCW-JYHYLWLUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1113.33
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: DFKGFOFSEQICAI-RRBMOYSISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1102.3
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Br)ccc32)cn1
InChIKey: UYDOGWHFDKBYAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.29, ALogP 4.93, HBA 4, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3cccnc3C)cc1C)CC2
InChIKey: LGELKLOINROYEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.44, ALogP 5.51, HBA 5, HBD 1, PSA 76.58, QED 0.56
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: YDCLZJDJJGSFJZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 566.55, ALogP 2.52, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-PEYLTSRESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WEACEEZKOJLZFG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.42, ALogP 1.31, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ONOMIQQPBDQZDA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: IEOHWJDYASQEDI-KZAQOHHGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1257.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(I)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)NC1=O
InChIKey: IEZYVOCMWNRGPA-HGYOODBQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1329.14
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F)NO
InChIKey: HVHBPSLGXXXKOR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.31, ALogP 2.41, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1)NO
InChIKey: HIWQTXDWQYKMGH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.77, ALogP 2.79, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1)NO
InChIKey: DFPDFXUEOXPMIV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.77, ALogP 2.79, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): N=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BNRDJYCVXAIEIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by Qpatch clamp method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 395.29, ALogP 4.2, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)cccc12
InChIKey: UALGGXUAYUNRBS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.5, ALogP 2.51, HBA 7, HBD 2, PSA 133.09, QED 0.3
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(I)ccc32)cn1
InChIKey: UEKORCWBOSZPMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 472.29, ALogP 4.78, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Cl)ccc32)cn1
InChIKey: KXFAFOLRVYUQGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.83, ALogP 4.83, HBA 4, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: LTACDVAIRNGSCW-HGYOODBQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1113.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: VSRBFZFTFFYHBT-SLNGEIHESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1162.84
Compound (SMILES): CCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: OLPQWIWZIFECJG-JUJMCKSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 298.47, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)NO
InChIKey: YRUNEWMUGNJMAR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.84, ALogP 1.65, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nn1)CC2
InChIKey: DIYDTCOAMMYNOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.4, ALogP 4.89, HBA 5, HBD 1, PSA 80.24, QED 0.64
Compound (SMILES): O=P(O)(O)C(Nc1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIKey: ALPQLQJFTUXTFT-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Spinacia oleracea
UniProt: A1YYP7
Assay: Inhibition of Spinacia oleracea (spinach) glutamine synthetase activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: PUUSSSIBPPTKTP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 277.15, ALogP -0.49, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)Cc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OHQXZYAOUKKRAK-JKEZHHNBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 374.57, ALogP 5.26, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCN(C)CC4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DQRUYAPFAYHFFI-XHLMSTEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 353.55, ALogP 3.37, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1)NO
InChIKey: NEUXHEKNAOUEQU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.32, ALogP 2.27, HBA 5, HBD 3, PSA 124.81, QED 0.41
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCOCC4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FCUBDHJZNYQBJC-URJRECBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 340.51, ALogP 3.46, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2cnc[nH]2)[C@@H](OCc2ccccc2)[C@@H]1OCc1cccnc1
InChIKey: DKINVODFRKTDJC-JTDOPDNRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration required against human Somatostatin receptor type 2
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 669.82, ALogP 5.47, HBA 9, HBD 3, PSA 138.76, QED 0.09
Compound (SMILES): CCCCCCCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: IGHWTRWWSFAETJ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.3, ALogP 3.25, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: UOHZYJYLFKMPMQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.42, ALogP 1.31, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCCC4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: RHNGZRXXVLXNOE-URJRECBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 324.51, ALogP 4.22, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)C)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YXOMKMVDHCVFCR-JUJMCKSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.47, ALogP 3.69, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1)NO
InChIKey: NJSAPXUDAYVTFL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.81, ALogP 1.85, HBA 8, HBD 2, PSA 172.99, QED 0.35
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3cccnc3C)cn1)CC2
InChIKey: GUOPFGOTTDDCFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.4, ALogP 4.89, HBA 5, HBD 1, PSA 80.24, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3cccnc3C)nc1)CC2
InChIKey: RVJAKPBOJZUTJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.85, ALogP 4.53, HBA 5, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nn1)CC2
InChIKey: NGVBNWYAMVLDBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.85, ALogP 4.53, HBA 5, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1)NO
InChIKey: WPXAJFJACNOICK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.36, ALogP 1.2, HBA 8, HBD 2, PSA 172.99, QED 0.37
Compound (SMILES): NCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DXGBLRMRXHGUFX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 298.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 263.12, ALogP -0.88, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(-c3ccccc3)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)NC1=O
InChIKey: DZEXJIMMMPCJOC-OOQHOUPRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1258.58
Compound (SMILES): O=P(O)(O)C(Nc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: BHTYFFISFVNOLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): CCc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(C)c(Cl)cc32)cn1
InChIKey: QBUJZYLJDSBJKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.89, ALogP 5.39, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2F)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2F)C(N)=O)NC1=O
InChIKey: FKFGMQQTWSHGDT-RRBMOYSISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1102.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2F)CSSC[C@H](C(=O)N[C@@H](Cc2ccccc2F)C(N)=O)NC1=O
InChIKey: OCHMDWMGQAQDSI-HGYOODBQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1113.33
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: IXFMBXNLOHKCPT-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O
InChIKey: LWRDQHOZTAOILO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.19, ALogP 0.94, HBA 3, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): C[C@H]1C2Cc3ccc(NCCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CBEQNEFYEBRKMD-JKEZHHNBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.57, ALogP 5.28, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Cc1csc(NC(P(=O)(O)O)P(=O)(O)O)n1
InChIKey: WPRZJIVPPUKPKR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 288.16, ALogP 0.5, HBA 5, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): O=P(O)(O)C(N(C1CCCCC1)C1CCCCC1)P(=O)(O)O
InChIKey: CPSYRTULPWRBLU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 355.31, ALogP 2.59, HBA 3, HBD 4, PSA 118.3, QED 0.56
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NO
InChIKey: BITXXJKMASUYME-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.36, ALogP 1.2, HBA 8, HBD 2, PSA 172.99, QED 0.37
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NO
InChIKey: MMCVYPKEJGVLMH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.36, ALogP 1.2, HBA 8, HBD 2, PSA 172.99, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BZXKIAFEGKPVMG-VNYPPZAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 360.55, ALogP 5.23, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FTUOECQUSPMQQZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.39, ALogP 1.6, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4cccc5ccccc45)CC3)ccc2N1
InChIKey: GEJKYGSJUJTWOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against dopamine receptor D2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.48, ALogP 3.7, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2cc(C(F)(F)F)c2c3CCO2)cn1
InChIKey: HVFIZGFUTYQRCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.42, ALogP 5.13, HBA 5, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): Cc1cc2c(cc1F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: HGNYQDNGZCBJJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.41, ALogP 4.62, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=P(O)(O)C(NC1CCCCC1)P(=O)(O)O
InChIKey: GBBBPWVJGMFZGX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 273.16, ALogP 0.55, HBA 3, HBD 5, PSA 127.09, QED 0.47
Compound (SMILES): CCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: UXLZYKHQCOQILT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 275.18, ALogP 0.8, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): CCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: FQXJJCSAFHONGH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 261.15, ALogP 0.41, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-UUWFMWQGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-JBBXEZCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltrindole as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=P(O)(O)C(NC1CCCC1)P(=O)(O)O
InChIKey: LYSZBLYYIMZCOO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 259.13, ALogP 0.16, HBA 3, HBD 5, PSA 127.09, QED 0.45
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3cccnc3C)c(Cl)c1)CC2
InChIKey: GTCYVVVSPQMWQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.31, ALogP 5.79, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NO
InChIKey: MZISFPSOTJFTTJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.26, ALogP 2.6, HBA 6, HBD 2, PSA 129.85, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)NO
InChIKey: YTZCQIFAVXLXHV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.39, ALogP 1.43, HBA 6, HBD 2, PSA 129.85, QED 0.41
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Br)c(C(F)(F)F)cc32)cn1
InChIKey: UQHXXBDODGHAMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 493.28, ALogP 5.95, HBA 4, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Cl)c(Cl)cc32)cn1
InChIKey: YUGHQIHRDKJIHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 415.28, ALogP 5.48, HBA 4, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: QRMWPLQGFPMTNY-BAMANEJQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1191.49
Compound (SMILES): CC(C)CC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DELIRGNMBCRVBU-AJBCFYQKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1205.52
Compound (SMILES): O=P(O)(O)C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: YLTFIVZSTCIQHV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.22, ALogP 1.33, HBA 3, HBD 5, PSA 127.09, QED 0.5
Compound (SMILES): O=P(O)(O)C(NC1CCC1)P(=O)(O)O
InChIKey: UNLQCNUHOMXEEC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 245.11, ALogP -0.23, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: UOKUTISKLHJRGG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 233.1, ALogP -0.38, HBA 3, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): CNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: ZYIYQDGBJHOITC-IMWIMMFESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 284.45, ALogP 3.66, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3cccnc3C)c(Cl)c1)CC2
InChIKey: PMSCCWYCOFSMQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.86, ALogP 6.15, HBA 4, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1)NO
InChIKey: YMYDSTVSNKTLJM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 491.26, ALogP 1.9, HBA 6, HBD 2, PSA 129.85, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: SJBOPNMSLHGWSS-JIIAEOEYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1192.48
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3cccnc3C)c(C)c1)CC2
InChIKey: GTLYLKMUZXQGHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 408.89, ALogP 5.44, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIKey: QFPRVWUEWDLNPU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 407.45, ALogP 2.22, HBA 6, HBD 2, PSA 129.85, QED 0.41
Compound (SMILES): O=S(=O)(NO)c1ccc(Cl)cc1
InChIKey: IODSZLVGIASSTE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 207.64, ALogP 1.01, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTEBTZSRXSZTCW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 583, ALogP 3.03, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: MXZLDTSVPDTTAN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 566.55, ALogP 2.52, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(Cl)(Cl)Cl)NO
InChIKey: JVBPIOHSXSYBRG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.63, ALogP 1.56, HBA 6, HBD 2, PSA 129.85, QED 0.32
Compound (SMILES): CCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: AEDPOTDCAAOODK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 247.12, ALogP 0.02, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: UGBFTDFVLBACAS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 563.57, ALogP 1.8, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): CC(C)Nc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: MJVYKOPUBZDGOV-FRIMRSDBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 312.5, ALogP 4.44, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIKey: JHVAMHSQVVQIOT-MFAJLEFUSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 > 17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 1140.25
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: SCMLRESZJCKCTC-SVQPHZEZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Ability to inhibit human trk A tyrosine kinase expressed in baculovirus using ELISA based enzyme assay was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 615.78, ALogP 6.16, HBA 9, HBD 2, PSA 94.72, QED 0.21
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1)NO
InChIKey: PFPVZWIKTNGHGO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.26, ALogP 2.05, HBA 6, HBD 2, PSA 129.85, QED 0.38
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: FTJNHAUXWUOACE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.48, ALogP 5.91, HBA 5, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1)NO
InChIKey: AQKDLUIAUGFUEC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 399.81, ALogP 1.94, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): Cc1cc2c(cc1Cl)CCN2C(=O)Nc1ccc(Oc2cccnc2C)nc1
InChIKey: IDXUBNSPJLQMDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67