lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: PFMMKGGPOLDMEE-NYYHRPKISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 344.58, ALogP 6.51, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CCC[C@@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: QPWLPAJYJGUKSR-UBSTYODESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 316.53, ALogP 5.73, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC
InChIKey: OKIOGKDDPUEBEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 526.58, ALogP 6.07, HBA 9, HBD 0, PSA 110.5, QED 0.15
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)O)cc1
InChIKey: IGORRLWGPCGQPJ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.42, ALogP 2.46, HBA 6, HBD 1, PSA 134.89, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)O)cc1
InChIKey: VKGMMQFKAZASMY-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 378.41, ALogP 2.57, HBA 5, HBD 1, PSA 117.82, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1
InChIKey: MXWICZOXPUWAHY-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for its binding affinity against Beta-1 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.39, ALogP 1.56, HBA 6, HBD 3, PSA 97.25, QED 0.49
Compound (SMILES): O=C1Nc2ccc(-c3ccccc3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
InChIKey: FWRONJFWBOKLJC-PXNMLYILSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.25, ALogP 5.86, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Cl
InChIKey: RPAWETVFISFWID-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.64, ALogP 2.53, HBA 5, HBD 1, PSA 117.82, QED 0.44
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OCc3ccccc3)CC2)c2ccccc21
InChIKey: PTFLMXJIYPRIQM-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 554.72, ALogP 5.66, HBA 5, HBD 2, PSA 77.67, QED 0.23
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)CC2)c2ccccc21
InChIKey: ZVBLMUFWEBYUFD-LJAQVGFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 567.76, ALogP 5.58, HBA 4, HBD 2, PSA 71.68, QED 0.29
Compound (SMILES): CC(C)CN(Cc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1)CC(C)C
InChIKey: XLZIDLAEMCIGER-KJOZOQRMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1555.93
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2[nH]1
InChIKey: CZSIXZKMOIKIMG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 412.42, ALogP 3.85, HBA 3, HBD 3, PSA 86.35, QED 0.48
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: XQFSYPPKOFEDPI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.39, ALogP 4.1, HBA 5, HBD 5, PSA 166.33, QED 0.14
Compound (SMILES): S=C(NCCCCCCc1c[nH]cn1)Nc1ccccc1
InChIKey: JSVDEFDPIVNHNY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 302.45, ALogP 3.5, HBA 2, HBD 3, PSA 52.74, QED 0.52
Compound (SMILES): C[C@H](Cc1ncc(CCCC(=O)O)s1)NCC(O)c1cccc(Cl)c1
InChIKey: LULIDPWYMOAXGN-ZGTOLYCTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for its binding affinity against Beta-1 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 382.91, ALogP 3.46, HBA 5, HBD 3, PSA 82.45, QED 0.59
Compound (SMILES): C[C@H](Cc1ncc(CCCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: BVBIXDIVUVDTEU-CABCVRRESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for its binding affinity against Beta-1 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.49, ALogP 2.51, HBA 6, HBD 3, PSA 91.68, QED 0.53
Compound (SMILES): CCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: XRIJMLLILUOYTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.37, ALogP 3.76, HBA 7, HBD 3, PSA 109.36, QED 0.45
Compound (SMILES): O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: FMYPBTOEYTUDMI-JYOAFUTRSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 471.53, ALogP 4.83, HBA 3, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): COc1ccc2c(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(NC(=O)[C@H](Cc4ccc(CP(=O)(O)O)cc4)NC(C)=O)CCCCC3)c[nH]c2c1
InChIKey: NCIUVOQQMYXQDZ-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 726.77, ALogP 1.83, HBA 7, HBD 8, PSA 242.04, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2c[nH]c3ccccc23)CCCCC1
InChIKey: IVCRWGVZPCJVLK-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 696.74, ALogP 1.82, HBA 6, HBD 8, PSA 232.81, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(C)ccc32)CCCCC1
InChIKey: DLQYBJRFYUMKRJ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 710.77, ALogP 2.06, HBA 7, HBD 7, PSA 221.95, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(Cl)ccc32)CCCCC1
InChIKey: IHAHKOBLYCNBRD-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 731.19, ALogP 2.41, HBA 7, HBD 7, PSA 221.95, QED 0.09
Compound (SMILES): C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: LXEOWPKRALGMPD-DKUYPLRSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1107.37
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)S)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OAPXOXXNGMCNTM-CCSFPUNWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1033.29
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)(C)S
InChIKey: JWUPHERULPPZSE-QYZDKIRCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1201.48
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: YGGCEOCZLJQQGX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 568.75, ALogP 9.23, HBA 7, HBD 3, PSA 109.36, QED 0.09
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c2ccccc21
InChIKey: MHEWDXHLJDJQCZ-LJAQVGFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 703.75, ALogP 7.62, HBA 4, HBD 2, PSA 71.68, QED 0.15
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): C[C@@H](c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O
InChIKey: HWTDVIKHJPOWJP-YOGAMANKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase against 100 uM cdc2 substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1199.47
Compound (SMILES): CC(=O)N[C@H]1C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CSSC1(C)C
InChIKey: RLMDVJMHWZVFEI-LNZYVXNRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase against 100 uM cdc2 substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1064.31
Compound (SMILES): CC(=O)N[C@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CSSC1(C)C
InChIKey: RLMDVJMHWZVFEI-BQQBDQLKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase against 100 uM cdc2 substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1064.31
Compound (SMILES): CCOC(=O)c1cc(NOC(=O)COc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)C3(O)CC)cn1COC
InChIKey: KWCOSQZFDOKUIV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 4842 nM (pChEMBL 5.320000171661377)
Descriptors: MW 618.6, ALogP 2.61, HBA 14, HBD 2, PSA 169.44, QED 0.13
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)ONc4cc(C(=O)NCCCN(C)C)n(COC)c4)ccc3nc2-1
InChIKey: OUCJUOXGHQDEQZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 4597 nM (pChEMBL 5.340000152587891)
Descriptors: MW 674.71, ALogP 2.12, HBA 14, HBD 3, PSA 175.48, QED 0.09
Compound (SMILES): N=C(N)c1cccc(-c2cc(CC(=O)O)cc(-c3cc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: XDFRAPJPJBIELU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.46, ALogP 3.4, HBA 4, HBD 7, PSA 173.06, QED 0.18
Compound (SMILES): C/N=C(\S)NCCCCCCc1c[nH]cn1
InChIKey: CHFPBLWKOSOSCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): CCCCCc1onc(-c2ccccc2)c1C1C(C(=O)OCC)=C(C)N=C(C)/C1=C(/O)OCC
InChIKey: CHDZSBDHFQDYBD-YYADALCUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig heart membrane
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.58, ALogP 6.28, HBA 7, HBD 1, PSA 94.15, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CC
InChIKey: DTPINYZLNUJBJO-OBGWFSINSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig heart membrane
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 362.43, ALogP 3.75, HBA 7, HBD 1, PSA 94.15, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cn(C)c3ccccc23)CCCCC1
InChIKey: QSIYXZBMPMBUJQ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 710.77, ALogP 1.83, HBA 7, HBD 7, PSA 221.95, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC
InChIKey: GSYQTUFLWFESEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 582.78, ALogP 9.53, HBA 7, HBD 2, PSA 98.36, QED 0.1
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1CCCN(C)C
InChIKey: OARBZUBLNNFTMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 389.5, ALogP 4.5, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC
InChIKey: IMEYGBIXGJLUIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): C[C@@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O
InChIKey: HWTDVIKHJPOWJP-WISPORKVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase against 100 uM cdc2 substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1199.47
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O
InChIKey: HWTDVIKHJPOWJP-DRSDNMEYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase against 100 uM cdc2 substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1199.47
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O
InChIKey: HWTDVIKHJPOWJP-JDMNTRJUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase against 100 uM cdc2 substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1199.47
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)c(C)c1
InChIKey: DXLVFZGWAXIFGA-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.48, ALogP 2.6, HBA 6, HBD 2, PSA 129.85, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)cc1
InChIKey: CFAGBSYSXHJKPL-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.42, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(I)cc1
InChIKey: XFXSSAQBDZALBS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 505.29, ALogP 2.28, HBA 6, HBD 2, PSA 129.85, QED 0.26
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Br)cc1
InChIKey: PLGMXUTUUPGPHY-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 458.29, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.37
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CFXFEBDEIRVDMG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.84, ALogP 2.33, HBA 6, HBD 2, PSA 129.85, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: DAEBXVQKLYMREV-HKBQPEDESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 534.7, ALogP 5.82, HBA 2, HBD 2, PSA 68.44, QED 0.31
Compound (SMILES): S=C(NCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: HEMGHPXVGLAJGV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 336.89, ALogP 3.44, HBA 2, HBD 3, PSA 52.74, QED 0.51
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: ZBPNNDQNWJYZGC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.7
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: KEKAEHDXIJNAIJ-ARNWWDNFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: Compound was tested for the inhibition of mSSTR2b
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1033.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)cc1
InChIKey: XVUIGVGFVWRFJO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): CCCCCCCCCCCCOc1c(OC)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: RPRNEVMEBPBKTL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 484.59, ALogP 6.89, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: UJNMXWCGAUALEW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.4, ALogP 4.15, HBA 7, HBD 3, PSA 109.36, QED 0.41
Compound (SMILES): CC[C@]1(c2ccccc2)OC[C@H]([C@@H]2CCCCN2)O1
InChIKey: INOYCBNLWYEPSB-XHSDSOJGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Binding affinity to NMDA receptor (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 261.36, ALogP 2.81, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1
InChIKey: KBNKKMDLORFSRW-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.44, ALogP 3.41, HBA 5, HBD 1, PSA 117.82, QED 0.47
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2ccccc12
InChIKey: CZZNHPRNNMNVIE-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.44, ALogP 3.41, HBA 5, HBD 1, PSA 117.82, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: VGMPGBNZOBQACE-DQEYMECFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 576.83, ALogP 4.44, HBA 7, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): COC1=CC(=O)C(OC(=O)C2CC2)=CC1=O
InChIKey: SIQADLYSPFZIFV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 222.2, ALogP 0.51, HBA 5, HBD 0, PSA 69.67, QED 0.51
Compound (SMILES): Cc1ccccc1C(O)=C1C(=O)CCCC1=O
InChIKey: HITZJWHONAXXPD-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 230.26, ALogP 2.59, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1
InChIKey: CJHFYNOETGOKCU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 494.54, ALogP 3.98, HBA 5, HBD 2, PSA 86.18, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(Nc2ccccc2)CC1
InChIKey: OUNSEIIISGAVKT-UIOOFZCWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 590.86, ALogP 5.2, HBA 7, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1C
InChIKey: KNZXTLGWVGHSPA-SAPNQHFASA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig heart membrane
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 348.4, ALogP 3.49, HBA 7, HBD 1, PSA 94.15, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(-c2ccccc2)noc1C(C)C
InChIKey: NXCFKLLOEZTCHO-HKOYGPOVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig heart membrane
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.52, ALogP 5.67, HBA 7, HBD 1, PSA 94.15, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(OC)c(CCCN(C)C)c2)cc1
InChIKey: IXAAYRLBFVQNCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.47, ALogP 3.84, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: OOCWNFXITFHVGC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 433.27, ALogP 3.57, HBA 5, HBD 1, PSA 117.82, QED 0.53
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: IEIKIDQXGHFLJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.44, ALogP 3.01, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Fc1ccc(C2CC(N3CCNCC3)c3ccccc32)cc1
InChIKey: IEXNAGAJXPUXLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.39, ALogP 3.31, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXLJKZAAHWHFCS-YLYTWGDESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase against 100 uM cdc2 substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1277.28
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(-c2ccccc2)noc1C
InChIKey: RKTLPLNLALGPKT-OQKWZONESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig heart membrane
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 410.47, ALogP 4.85, HBA 7, HBD 1, PSA 94.15, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccncc3)cc2)cc1N1CCN(C)CC1
InChIKey: PZKHOJOINFYJRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.5, ALogP 3.76, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: ZTHBKYBLWSHQFX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 706.33, ALogP 6.17, HBA 5, HBD 1, PSA 117.82, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC
InChIKey: CTLIFEAJGYNOGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 638.8, ALogP 9.19, HBA 9, HBD 0, PSA 110.5, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC
InChIKey: SCYDFYZUCUYZBE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 610.74, ALogP 8.41, HBA 9, HBD 0, PSA 110.5, QED 0.08
Compound (SMILES): O=C1Nc2ccc(C(=O)C3CC3)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: GAQBUFAKKWTZTI-ACAGNQJTSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.12, ALogP 5, HBA 3, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2
InChIKey: ADXGNEYLLLSOAR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 3.42, HBA 6, HBD 1, PSA 100.55, QED 0.55
Compound (SMILES): CC(C#Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1)N(O)C(N)=O
InChIKey: FJXRDARXFNFHEP-NBXNUCLWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 493.01, ALogP 4.35, HBA 5, HBD 2, PSA 86.18, QED 0.3
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)F
InChIKey: RFFLKYMPEXAZRV-VJDGMENDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 750.77, ALogP 0, HBA 9, HBD 7, PSA 257.48, QED 0.09
Compound (SMILES): COCCOC(=O)c1ccc(-c2ccc(NC(=O)c3ccc(OC)c(CCCN(C)C)c3)cc2)c(C)c1
InChIKey: RYJKLOQHRYQMKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 504.63, ALogP 5.22, HBA 6, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: BRWASLBCBODGKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: GOJCVHIFXUCJRM-PXNMLYILSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 499.16, ALogP 5.64, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): Nc1nc2c3c(ccc2s1)NC(=O)/C3=C\c1cc(Br)c(O)c(Br)c1
InChIKey: PAINBGJMBJLNBC-CLTKARDFSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.14, ALogP 4.6, HBA 5, HBD 3, PSA 88.24, QED 0.46
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CBDVBLJEDWGNLW-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 409.38, ALogP 2.17, HBA 7, HBD 1, PSA 160.96, QED 0.51
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccccc2Cl)c2ccc(OC)cc12
InChIKey: HYNDOCFHNYVELW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.82, ALogP 4.02, HBA 5, HBD 0, PSA 57.53, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1N1CCN(C)CC1
InChIKey: NECBFUUHCUJAGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 402.5, ALogP 3.76, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3C)cc2)cc1CCCN(C)C
InChIKey: ARUYHNGXUSSPTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 446.55, ALogP 5.12, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: GJWQEFUNQITYAJ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 443.82, ALogP 2.82, HBA 7, HBD 1, PSA 160.96, QED 0.48
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIKey: QYKJDMZITSXPEO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.53, ALogP 3.03, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)cc1
InChIKey: CPEORQKSEZUEEA-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.45, ALogP 1.64, HBA 7, HBD 3, PSA 158.95, QED 0.32
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(I)cc1
InChIKey: KZTJRPSSOKWPAZ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 490.27, ALogP 2.86, HBA 5, HBD 1, PSA 117.82, QED 0.36
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XBDVXZJEZVLVAO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.82, ALogP 2.91, HBA 5, HBD 1, PSA 117.82, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: DGLGRPPFBPHHJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.62, ALogP 4.38, HBA 5, HBD 1, PSA 65.12, QED 0.56
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: KHHZIWWJGSRWKH-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 409.38, ALogP 2.17, HBA 7, HBD 1, PSA 160.96, QED 0.51
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DGWYWISGDDPOMU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.38, ALogP 2.17, HBA 7, HBD 1, PSA 160.96, QED 0.51
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BZLRZJFFHMIABH-GLSZOLDUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against Growth factor receptor bound protein 2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1259.43
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BSBGHKQDUYBGIR-RCOQGGFDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against Growth factor receptor bound protein 2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1201.39
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: KKZVESHDBCGZRG-GLSZOLDUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against Growth factor receptor bound protein 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1339.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
InChIKey: FOTNQQWAHYIBKE-CVUOCSEZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Concentration producing half-maximal inhibition of specific binding of. [125I]Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral cortex
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 911.1, ALogP -1.67, HBA 11, HBD 10, PSA 332.97, QED 0.04
Compound (SMILES): COc1ccccc1C(O)=C1C(=O)CCCC1=O
InChIKey: AMTIZMNOYSJBHY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 246.26, ALogP 2.29, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1C(F)(F)F
InChIKey: JVXLPWVHRSZHCM-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.23, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cccc(F)c1.O=C(O)C(F)(F)F
InChIKey: VRIJUIJCAXYWGO-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.49, ALogP 4.01, HBA 5, HBD 1, PSA 70.02, QED 0.49
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: IEHOYKXXHMODFO-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.49, ALogP 4.01, HBA 5, HBD 1, PSA 70.02, QED 0.49
Compound (SMILES): O=C(C1=C(c2ccccc2)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1(=O)=O)c1ccccc1
InChIKey: NESWUDZDZGRGOX-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 702.83, ALogP 7.16, HBA 8, HBD 0, PSA 97.36, QED 0.12
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: ODEKZAUWTWHDRU-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 429.5, ALogP 3.87, HBA 5, HBD 1, PSA 70.02, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(C)OC2OC(CO)C(OCc3ccccc3)C(O)C2S1
InChIKey: FTFQNIITYCJBDY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.46, ALogP 1.58, HBA 8, HBD 2, PSA 94.45, QED 0.7
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: PAFIFZIJXYXCKX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.28, ALogP 2.99, HBA 6, HBD 2, PSA 129.85, QED 0.38
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: CKPNLLQKJVUTEV-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.4, ALogP 1.38, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIKey: BLMSHVAQEDCGSU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.53, ALogP 3.03, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C/C(=C/C(=O)OC(C)(C)C)C[C@H]12
InChIKey: HALFHWRRPGMBAP-IWAFHKRMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.32, ALogP 0.87, HBA 4, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC/C=C/c4ccc(O)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: PSWLWRBSMIKBIF-FVWWNODYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 924.18, ALogP 6.92, HBA 13, HBD 3, PSA 187.59, QED 0.12
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Br)cc1
InChIKey: JCSOANSPQZJVHX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 443.27, ALogP 3.02, HBA 5, HBD 1, PSA 117.82, QED 0.52