lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: XXIDWUQHWYJBMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 243.31, ALogP 1.3, HBA 5, HBD 2, PSA 81.06, QED 0.85
Compound (SMILES): Cc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RWFMFIBVNGVPBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): NS(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1
InChIKey: MQUYTXDAVCOCMX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 1.11, HBA 6, HBD 1, PSA 90.35, QED 0.76
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: JRTPDLNQKBRBAZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 418.5, ALogP 1.81, HBA 6, HBD 4, PSA 125.89, QED 0.31
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(CN)cs1
InChIKey: WYQRAGPLMGNLNP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory constant against factor Xa (FXa) was tested
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 461.57, ALogP 1.33, HBA 8, HBD 3, PSA 136.18, QED 0.44
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCC[C@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-DDTOSNHZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against recombinant human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): Nc1ncc(Cc2cccc(Cl)c2)c(N)n1
InChIKey: UMCWAPSUYPKLED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 234.69, ALogP 1.89, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CCN2
InChIKey: MPCXQPXCYDDJSR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 135.17, ALogP 1.36, HBA 2, HBD 2, PSA 32.26, QED 0.53
Compound (SMILES): Nc1ncc(Cc2ccccc2)c(N)n1
InChIKey: XHPZVBGIPQQTQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 200.25, ALogP 1.23, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1c[n+](CC(N)=O)ccc1/C=C/c1cccc2ccccc12.[I-]
InChIKey: IFYUOXFZTVICGK-RRABGKBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.38, ALogP 3.09, HBA 1, HBD 1, PSA 46.97, QED 0.74
Compound (SMILES): CCOC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: QDNWCUSIJSRTFB-ASTDGNLGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 318.4, ALogP 3.86, HBA 2, HBD 0, PSA 30.18, QED 0.53
Compound (SMILES): N=C(N)c1ccc2cc(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)ccc2c1
InChIKey: YFNXUXZGVHFDFG-HMTLIYDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 3.28, HBA 4, HBD 4, PSA 108.43, QED 0.36
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1
InChIKey: MHZINYCTUDNOIC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory constant against factor Xa (FXa) was tested
Measurement: Ki = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 473.58, ALogP 1.76, HBA 7, HBD 4, PSA 147.14, QED 0.28
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCCC1C(=O)O
InChIKey: ZPKYGEYFYLZDSX-JDLVMGNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: KZZAYEOUQYJMDE-JPSHVYHBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 536.65, ALogP 3.14, HBA 6, HBD 5, PSA 124.96, QED 0.21
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1
InChIKey: RUZDCFCMYATJSO-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 377.4, ALogP 3.03, HBA 4, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.[Na+]
InChIKey: KRPQYVYWPGKJPK-UHFFFAOYSA-M
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5EGZ1
Assay: Binding affinity towards Angiotensin I converting enzyme of rat brain IgG immobilized enzyme.
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 563.59, ALogP 0.88, HBA 7, HBD 8, PSA 203.11, QED 0.11
Compound (SMILES): C[C@H](C(=O)O)c1ccc(C[C@@H]2CCC[C@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-LEWSCRJBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against recombinant human prostaglandin G/H synthase 1
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChIKey: WZRCQWQRFZITDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 271.32, ALogP 2.23, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): NC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[I-]
InChIKey: LRZSTQOJIVKHQO-HRNDJLQDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 289.36, ALogP 2.78, HBA 1, HBD 1, PSA 46.97, QED 0.74
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C
InChIKey: JXSVIVRDWWRQRT-BEELBYNOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@H]1C
InChIKey: PRAUVHZJPXOEIF-UQPQHHFRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CC(O)CC1C(=O)O
InChIKey: RPXARBHABPCWRJ-CKUJCDMFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.49, ALogP 0.71, HBA 5, HBD 4, PSA 106.94, QED 0.51
Compound (SMILES): Nc1[nH]c2ccccc2c2ncnc1-2
InChIKey: WUUCVVFSWNXYRD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 184.2, ALogP 1.64, HBA 3, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1
InChIKey: IPTHFGHOMKEWQH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory constant against factor Xa (FXa) was tested
Measurement: Ki = 152.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.52, ALogP 1.26, HBA 7, HBD 4, PSA 156.37, QED 0.27
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3Cl)c2=O)c1
InChIKey: MTPIBEHXUUEJRW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 503.97, ALogP 1.91, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): c1ccc2c3ncnc-3c(NC3CCCC3)[nH]c2c1
InChIKey: FBHMDUHZDWYXSK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 252.32, ALogP 3.42, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit D816V type expressed in recombinant baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): Cc1ccc(CC2C(c3ccc(C)cc3)C[C@H]3CCC2N3C)cc1
InChIKey: NTQZPTJQKKESBJ-DDASEGNLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for Norepinephrine transporter is assessed from the ability to displace [3H]nisoxetine from rat frontal cortex
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.49, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc(CCCNCCc2ccccc2)cc1
InChIKey: MCXHGJLRTJKZGT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIKey: WNGJQAMRMPASQK-JGWWNCMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.53, ALogP 2.28, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): C1CNCCNCCNCCN1
InChIKey: QBPPRVHXOZRESW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 172.28, ALogP -1.64, HBA 4, HBD 4, PSA 48.12, QED 0.35
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3F)c2=O)c1
InChIKey: QEIZOZWDTCKRDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory constant against factor Xa (FXa) was tested
Measurement: Ki = 248.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.51, ALogP 1.4, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)c(N)n1
InChIKey: AIZLSGCCJQCUJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 245.24, ALogP 1.14, HBA 6, HBD 2, PSA 120.96, QED 0.62
Compound (SMILES): Nc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: IFYGTZGKSVPFBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 215.26, ALogP 0.81, HBA 5, HBD 3, PSA 103.84, QED 0.64
Compound (SMILES): Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1
InChIKey: KNMBSJCWXZMBIJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 234.69, ALogP 1.89, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIKey: LSHQZTYZIYKYSF-WPRPVWTQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1cccc(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NCLXUPFISMVJHB-QKNROMDCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 838.76, ALogP 0.85, HBA 11, HBD 11, PSA 352.59, QED 0.06
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): OCCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: HVDACNWEZJRSKO-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 290.39, ALogP 3.68, HBA 1, HBD 1, PSA 24.11, QED 0.71
Compound (SMILES): CCCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: XXNGLCMETLHASS-CALJPSDSSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 288.41, ALogP 5.1, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): CC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: XCEVWFNMUAWNHC-ASTDGNLGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE) activity
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 260.36, ALogP 4.32, HBA 0, HBD 0, PSA 3.88, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(C(F)(F)F)cc1
InChIKey: FNNOAAOFOLZWHK-QIJBOLTISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 1A.
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 641.75, ALogP 5.1, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(C)cc1
InChIKey: VVUURMRJFCKWKS-DAPRWIEBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 1A.
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 587.78, ALogP 4.39, HBA 7, HBD 3, PSA 144.66, QED 0.19
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(F)cc1
InChIKey: VNEKXZFOAMTPSF-QIJBOLTISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 1A.
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 591.75, ALogP 4.22, HBA 7, HBD 3, PSA 144.66, QED 0.19
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(C)cc1
InChIKey: MJWWAAUGERVGAB-DPWVVCCPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 1A.
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 601.81, ALogP 4.78, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2F)c1=O)C(=O)O
InChIKey: OFDAQIKHAJYTBV-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory constant against factor Xa (FXa) was tested
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.52, ALogP -0.24, HBA 7, HBD 6, PSA 196.47, QED 0.13
Compound (SMILES): NCCc1ccccc1
InChIKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 121.18, ALogP 1.19, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: ZGWAEUUYBLJLPE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): c1ccc(-c2nc3c(NC4CCCC4)[nH]c4ccccc4c-3n2)cc1
InChIKey: NWRVMTIXIRNDKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 328.42, ALogP 5.08, HBA 3, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)c1=O
InChIKey: OECPVFSZEWVKDZ-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory constant against factor Xa (FXa) was tested
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 568.58, ALogP -0.35, HBA 9, HBD 5, PSA 225.27, QED 0.09
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: LDBTVAXGKYIFHO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 234.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 260.3, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F
InChIKey: GGYXPFIQXDUACT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.27, ALogP 2.26, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
InChIKey: PUMGLGGVAIIWCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)(C)C)Cc1ccccc1
InChIKey: SFBZPAAKHLJDKZ-CHAHKKNJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 1A.
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 587.78, ALogP 4.47, HBA 7, HBD 3, PSA 144.66, QED 0.2
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIKey: VKJGUUNWURODIB-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.37, ALogP 1.66, HBA 4, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): CCOC(=O)C(Cc1cc2cc(C(=N)N)ccc2o1)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: BALUOYUEXRRYDQ-ZQRQZVKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 421.5, ALogP 3.35, HBA 6, HBD 3, PSA 110.57, QED 0.29
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: XSHSZTXMXLVUME-INIZCTEOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1B adrenergic receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.54, ALogP 2.07, HBA 9, HBD 2, PSA 136.05, QED 0.56
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Cc3ccc4cc(C(=N)N)ccc4c3)C(=O)O)cc2)C1
InChIKey: FDKBUZKECUQYHR-UXMRNZNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Cc3cc4cc(C(=N)N)ccc4o3)C(=O)O)cc2)C1
InChIKey: ANKWUHWXZPQHEX-ZQRQZVKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation for the concentration needed for inhibiting thrombin by 50%
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 434.5, ALogP 3.58, HBA 5, HBD 4, PSA 136.63, QED 0.33
Compound (SMILES): Nc1ncc(Cc2cccc(C(F)(F)F)c2)c(N)n1
InChIKey: ULJLXZHDPJDSAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 268.24, ALogP 2.25, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)c(N)n1
InChIKey: MOQBRTUVUCVOLA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 284.24, ALogP 2.13, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): Nc1ncc(Cc2ccc(O)c(O)c2)c(N)n1
InChIKey: CFFSXRXUCXYBFG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 232.24, ALogP 0.64, HBA 6, HBD 4, PSA 118.28, QED 0.56
Compound (SMILES): Nc1ncc(Cc2cccc(F)c2)c(N)n1
InChIKey: CBOOMIGGTVQYEO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.24, ALogP 1.37, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1
InChIKey: VHRSWCTVFBWHKE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 301.34, ALogP 2.28, HBA 5, HBD 4, PSA 84.16, QED 0.64
Compound (SMILES): Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3cccc4ccccc34)cc2)C(=O)N1
InChIKey: JFRAGUOIAHJTOM-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.4, ALogP 3.03, HBA 4, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)N1
InChIKey: XGSYUAINDUGIHK-OAHLLOKOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 329.33, ALogP 1.89, HBA 3, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1
InChIKey: BKRMCDAOAQWNTG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit D816V type expressed in recombinant baculovirus
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 276.34, ALogP 4.49, HBA 2, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CN1CCOCC1)C(=O)NO)c1ccccc1
InChIKey: DYKLASPWVUKEIT-QYZOEREBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 434.54, ALogP 0.71, HBA 6, HBD 4, PSA 120, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1
InChIKey: KFRIMCWQVDNABD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory constant against factor Xa (FXa) was tested
Measurement: Ki = 178.6 nM (pChEMBL 6.75)
Descriptors: MW 476.54, ALogP 0.71, HBA 9, HBD 4, PSA 169.26, QED 0.26
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1
InChIKey: RBXLABNLPAAXCE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 424.53, ALogP 1.87, HBA 7, HBD 4, PSA 125.89, QED 0.31
Compound (SMILES): Nc1ncc(Cc2ccc(F)cc2)c(N)n1
InChIKey: CYWWLUGRQFFCDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 218.24, ALogP 1.37, HBA 4, HBD 2, PSA 77.82, QED 0.8
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)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: MNFGRMAJNGDXMU-CONSDPRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding in MDA-MB-453 human breast carcinoma cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 707.76, ALogP 2.49, HBA 6, HBD 7, PSA 217.02, QED 0.09
Compound (SMILES): C[C@@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): C[C@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1
InChIKey: HTGGAYLWTDOFDK-PKNBQFBNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(30-60)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.56, ALogP 4.57, HBA 5, HBD 0, PSA 83.76, QED 0.36
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2F)c(=O)n1CC(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: QTGRXIGBXXVLEH-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory constant against factor Xa (FXa) was tested
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 510.55, ALogP -0.14, HBA 7, HBD 5, PSA 198.97, QED 0.15
Compound (SMILES): c1ccc(Nc2[nH]c3ccccc3c3nc(-c4ccccc4)nc2-3)cc1
InChIKey: YGHGENGJGPQBRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 336.4, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): Nc1[nH]c2ccccc2c2nc(-c3ccccc3)nc1-2
InChIKey: AAGHBOZWUJXDTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 260.3, ALogP 3.31, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): c1ccc2c3nc(C4CCCC4)nc-3c(NC3CCCC3)[nH]c2c1
InChIKey: UUZKKLNSNBKGBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.44, ALogP 5.07, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): Nc1[nH]c2ccccc2c2nc(C3CCCC3)nc1-2
InChIKey: FHFGUUBXBZXJFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 252.32, ALogP 3.3, HBA 3, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)c1ccccc1
InChIKey: OFCWIPGKPUJTDP-CFVMTHIKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.43, ALogP 1.39, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): O=C(O)c1cnccn1
InChIKey: NIPZZXUFJPQHNH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 124.1, ALogP 0.17, HBA 3, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): COc1ccc(CN2C[C@H](C(=O)NO)NC2=O)cc1
InChIKey: BCBPGVLRMIXMDN-SNVBAGLBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 265.27, ALogP 0.09, HBA 4, HBD 3, PSA 90.9, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2cccc(Oc3ccc(F)cc3)c2)C(=O)N1
InChIKey: XYJDYCVPZSFGLI-OAHLLOKOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 345.33, ALogP 2.02, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: XPWSZFKOKLYBED-DSYPUSFNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 444.55, ALogP 2.71, HBA 5, HBD 5, PSA 115.73, QED 0.36
Compound (SMILES): CC(Cc1cccc2ccccc12)NCCCc1ccccc1
InChIKey: ZQVJZKCHKXLAIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 303.45, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: RSOTYFJSSMXNOM-ACRUOGEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.58, ALogP 2.58, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc2[nH]1
InChIKey: PNSPSQVGHSAHIY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 363.44, ALogP 3.71, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RWOANWRJDINCAV-MIQZKGAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1574.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: IJNUNIRFWZVQTK-RAIDLXLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1578.85
Compound (SMILES): CC(Cc1ccc2ccccc2c1)NCCCc1ccccc1
InChIKey: QHLJHFBANMLCGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 303.45, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCCCc1ccccc1
InChIKey: HJSNGVRGYKYSOZ-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 281.44, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)ccc2[nH]1
InChIKey: UORACTXCIWIDCR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.44, ALogP 2.83, HBA 4, HBD 3, PSA 72.38, QED 0.61
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C)OCO2
InChIKey: ZKAHRYLIFLDFJH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 434.5, ALogP 3.62, HBA 8, HBD 1, PSA 107.73, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2C#N)OCO3)c1Cl
InChIKey: SFHTYTXFJBCUIC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 466.88, ALogP 3.35, HBA 9, HBD 2, PSA 143.55, QED 0.58
Compound (SMILES): CSCCC(NC(Cc1ccccc1)NP(=O)([O-])CNC(C)=O)C(=O)O.[Na+]
InChIKey: XMOKHBOOXVKHTC-UHFFFAOYSA-M
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5EGZ1
Assay: Binding affinity towards Angiotensin I converting enzyme of rat brain IgG immobilized enzyme.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.44, ALogP 1.22, HBA 5, HBD 5, PSA 127.76, QED 0.26
Compound (SMILES): CCNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: WQYLWNQAMGCVOP-ZIJMMUQSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 527.73, ALogP 3.23, HBA 5, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NP(C)([O-])=S)C(=O)[O-].[Na+].[Na+]
InChIKey: PRQBLPIBSXCREE-UHFFFAOYSA-L
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5EGZ1
Assay: Binding affinity towards Angiotensin I converting enzyme of rat brain IgG immobilized enzyme.
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.43, ALogP 1.73, HBA 3, HBD 4, PSA 98.66, QED 0.49
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: LPZWIAVKYXCHGC-NVXWUHKLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.49, ALogP 1.8, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Cl
InChIKey: GQABMKHWSKPQNS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.89, ALogP 3.65, HBA 8, HBD 1, PSA 107.73, QED 0.58
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: RKTQDYUICJAAKQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 483.91, ALogP 3.68, HBA 9, HBD 2, PSA 136.83, QED 0.51
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)[C@H](C)CC)C(=O)O
InChIKey: KJFRMCLZOYOQQE-MODXBNNYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Competitive inhibition constant against Human neutrophil elastase using the reporter substrate MeO-AAPV-pNa
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1151.46
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)C1CCCCC1
InChIKey: RHWGGEKVTPKRQW-CFVMTHIKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 355.48, ALogP 1.6, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: PHWXUGHIIBDVKD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4cccc(F)c4)CC3)ccc2[nH]1
InChIKey: MIIJMODVRMTWJP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 363.44, ALogP 3.71, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIKey: VMRGBLIETYGKNV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.95, ALogP 4.68, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1
InChIKey: LONCVVCONRXSBM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.89, ALogP 4.06, HBA 6, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): CNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: OBJBBLBMOOBABD-BEVDRBHNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 417.55, ALogP 2.14, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
InChIKey: XFILPEOLDIKJHX-QYZOEREBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.65, ALogP 3.1, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length human recombinant MMP2 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](O)C1=O)C2
InChIKey: WQSZIJNHVPYRCY-ZLBHQKHFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 500.66, ALogP 2.61, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)C
InChIKey: ONJBMYIEKPLUOX-WBVHZDCISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 363.46, ALogP 1.41, HBA 4, HBD 4, PSA 107.53, QED 0.37