lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(C(C)=O)c(Oc2cc(C)c(Oc3c(C(C)=O)c(OC)c4ccoc4c3OC)c(C)c2)c(OC)c2occc12
InChIKey: JXVMORLVVYTUCN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 574.58, ALogP 7.82, HBA 10, HBD 0, PSA 115.8, QED 0.15
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1
InChIKey: KPCRYSMUMBNTCK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): Clc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1
InChIKey: VFPIRSDEIXZQJN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.84, ALogP 5.4, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): c1ccc(Cc2c(-c3ccccc3)[nH]c3nccnc23)cc1
InChIKey: CBALVKLWBKZXIX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 4.22, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: CKNATELLDRWWKR-MHZLTWQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 489.62, ALogP 4.65, HBA 5, HBD 3, PSA 88.69, QED 0.3
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CCC)c1=O
InChIKey: AUBIFWCPXCGRBT-ZRDIBKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 410.52, ALogP 3.51, HBA 7, HBD 0, PSA 71.05, QED 0.6
Compound (SMILES): COc1cccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: QVFBXCMBAOLLPS-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 3.56, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(Cc3ccccn3)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: RQVBYRWUISROIZ-FEWZWGNISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 782.6, ALogP 8.84, HBA 8, HBD 0, PSA 84.96, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(Cl)cc1
InChIKey: BWSKHXWRDJZHMX-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.94, ALogP 4.21, HBA 4, HBD 3, PSA 79.46, QED 0.51
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIKey: BGRKYPKEPNKVGH-OPAMFIHVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.45, ALogP 4.97, HBA 5, HBD 2, PSA 104.94, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(C)c(OC)cc3C)n2C)n(CCC)c1=O
InChIKey: NYAGDHMTEWNZRA-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 3.51, HBA 7, HBD 0, PSA 71.05, QED 0.6
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CCC)c1=O
InChIKey: IIVLGLJKIYHOOI-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 426.52, ALogP 3.21, HBA 8, HBD 0, PSA 80.28, QED 0.55
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC
InChIKey: IJQHRVZFTGGUJN-ZVAWYAOSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.57, ALogP 1.51, HBA 6, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VOMCOEPNWKGIBS-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 530.68, ALogP 3.05, HBA 7, HBD 2, PSA 135.99, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: RWNRBPFXDDCJTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.6, ALogP 1.56, HBA 8, HBD 1, PSA 113.3, QED 0.48
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity at 5HT3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: ITJNRIXBXWTMBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2c(F)c(F)cc(F)c2F)c1
InChIKey: VNJRKOFATHWJBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc2c(c1)CCc1ccc(O)cc1C2=O
InChIKey: DEODSEYJERVRIF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 282.29, ALogP 2.35, HBA 3, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1cccc(Cl)c1
InChIKey: DUKPLGVLCQMBIL-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.94, ALogP 4.21, HBA 4, HBD 3, PSA 79.46, QED 0.51
Compound (SMILES): N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: DUQADSPERJRQBW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12
InChIKey: MDYLOCDGCAUDBS-UFOVVPIISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.54, ALogP 5.21, HBA 4, HBD 1, PSA 50.94, QED 0.68
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: DCFVBBINGGEBFC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 253.31, ALogP 3.28, HBA 3, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): Clc1cccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1
InChIKey: BRLVOVGBNYPHBQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(-c3ccccc3)cn12)C(C)C
InChIKey: OWVGVLMQBILCMY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 618.87, ALogP 5.93, HBA 7, HBD 3, PSA 121.51, QED 0.17
Compound (SMILES): CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C
InChIKey: XCHUDICJLCLMFI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 605.83, ALogP 5.08, HBA 8, HBD 3, PSA 134.4, QED 0.19
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: QQHGONNRQYLVKQ-IZLXSDGUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 506.69, ALogP 5.22, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): COc1ccc2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: KSAJVJYHNOORPX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(C3C4CC5CC3CC5C4)[nH]c2n(CCC)c1=O
InChIKey: RHPRGWCOJWXWIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 356.47, ALogP 2.86, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XHZPGCRQIJSHAV-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 586.79, ALogP 4.62, HBA 7, HBD 2, PSA 135.99, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: VAQVSMUJBPTVIS-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 583.11, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1cccc(C)c1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: JJTWKBAUPPWAGL-BDCODIICSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): O=C(O)CCC(=O)N(C(CCC(=O)O)C(=O)O)C(CC1OC(CO)C(O)C(O)C1O)C(=O)NCC(=O)O
InChIKey: VRXANGGSAVFNPY-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 538.46, ALogP -4.2, HBA 11, HBD 9, PSA 288.76, QED 0.1
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: IJTODUASIQRBBU-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 425.57, ALogP 4.19, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): NC[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-PFDOBSCMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-FIRDEBMASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-PFDOBSCMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
InChIKey: JPMBLPVHJHQFHR-OSTLVTSRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of [1-beta-3H]-androstenedione binding to human steroid 5-alpha-reductase type I expressed in DU-145 cells at 10 uM
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.54, ALogP 6.02, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): c1coc(-c2cc3[nH]ccnc-3n2)c1
InChIKey: CUTHTFBDPMZKPH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 185.19, ALogP 2.17, HBA 3, HBD 1, PSA 54.71, QED 0.63
Compound (SMILES): Oc1ccc(-c2[nH]c3nccnc3c2CC2CC2)cc1
InChIKey: YAUVPYAESCFQOO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.32, ALogP 3.28, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1
InChIKey: IFHXSMSQHPVVSF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COC(=O)CCC(=O)N(C(CCC(=O)O)C(=O)O)C(CC1OC(CO)C(O)C(O)C1O)C(=O)NCC(=O)OC
InChIKey: MGXPGICQACHXNW-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 566.51, ALogP -4.02, HBA 13, HBD 7, PSA 266.76, QED 0.09
Compound (SMILES): COc1c(C(C)=O)c(O)cc2occc12
InChIKey: JGNYBYBMPAOPJD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 206.2, ALogP 2.35, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): C=C1C[C@@]2(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5(C(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)C2(C(=O)OC)O[C@H]12
InChIKey: VKDXHXWBOARFPD-GMNMBZFNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 788.84, ALogP 2.45, HBA 16, HBD 1, PSA 216.86, QED 0.17
Compound (SMILES): CCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: REQKXASGXDPANT-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 425.57, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.45
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: KMHNRJDDHTZZDZ-RMKNXTFCSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 203.2, ALogP 1.69, HBA 3, HBD 1, PSA 70.32, QED 0.6
Compound (SMILES): COc1cc(C=C(C#N)C#N)ccc1O
InChIKey: WKTJJISTXUHPEQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 200.2, ALogP 1.83, HBA 4, HBD 1, PSA 77.04, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(=O)(O)O)[C@H](O)c1ccccc1
InChIKey: KQPGDBVGEXAZAW-UKILVPOCSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60906
Assay: Inhibitory activity against neutral sphingomyelinase (N-SMase) from bovine brain microsomes
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 519.61, ALogP 6.85, HBA 3, HBD 4, PSA 106.86, QED 0.11
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)nc(N(C)CCc3ccccc3)n2)c(C)c1
InChIKey: YJXAVYAIPCMZGR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.49, ALogP 4.53, HBA 5, HBD 1, PSA 53.94, QED 0.7
Compound (SMILES): CO/N=C(\CN(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HSRXPFPQSJNQHE-FFYHKUAESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 703.5, ALogP 8.47, HBA 7, HBD 1, PSA 83.19, QED 0.13
Compound (SMILES): O=C(N[C@@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-QLVMHMETSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QGKGFNHGECNPEI-VGSWGCGISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C
InChIKey: XCHUDICJLCLMFI-SNKUFMAISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 605.83, ALogP 5.08, HBA 8, HBD 3, PSA 134.4, QED 0.19
Compound (SMILES): CCc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: UBPYMHQGZFVTLG-WDYNHAJCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 535.73, ALogP 4.9, HBA 4, HBD 4, PSA 107.53, QED 0.19
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OUOSIGGTYBFYMF-IAPPQJPRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 585.77, ALogP 3.87, HBA 5, HBD 4, PSA 155.66, QED 0.25
Compound (SMILES): COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: AAASNKNLMQBKFV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): Clc1nss/c1=N\c1ccccc1
InChIKey: VBEGPXRLUXVFCG-NTMALXAHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 228.73, ALogP 3.09, HBA 4, HBD 0, PSA 25.25, QED 0.69
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)[C@H](CCCc1ccccc1)CP(=O)(O)O
InChIKey: OXBBHJALLZTSBF-SXOMAYOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.63, ALogP 4.62, HBA 3, HBD 4, PSA 115.73, QED 0.27
Compound (SMILES): COc1c(C(C)=O)c(OCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIKey: COMZVXDOQNNTIT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 526.54, ALogP 5.86, HBA 10, HBD 0, PSA 115.8, QED 0.15
Compound (SMILES): COc1c(C(C)=O)c(O)c(OC)c2occc12
InChIKey: GEUAWNMVARSYHO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.22, ALogP 2.36, HBA 5, HBD 1, PSA 68.9, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(CC)nc4ccc(NC(=O)N(C)C(C)C)cc4c3=O)c(F)c2)cc1
InChIKey: QZIPHSUNTJRFMC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 683.81, ALogP 6.37, HBA 7, HBD 2, PSA 130.47, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CCCCOc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1
InChIKey: NQECQHIRGFLISY-CRGCAJGSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 656.76, ALogP 6.4, HBA 5, HBD 3, PSA 113.96, QED 0.08
Compound (SMILES): CCCCc1nc2ccccc2[n+]([O-])c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WQXCHYJYDHENOZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin AT2 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.49, ALogP 4.85, HBA 6, HBD 1, PSA 103.52, QED 0.29
Compound (SMILES): CC1OC(CC(C(=O)NCCc2ccccc2)N(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(O)C(O)C1O
InChIKey: VXKCOWQWIMVHEX-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 841.91, ALogP 3.45, HBA 11, HBD 7, PSA 241.49, QED 0.06
Compound (SMILES): CC1OC(CC(=O)N(CC(=O)NC(CCC(=O)O)C(=O)O)C(CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)C(O)C(O)C1O
InChIKey: QPDQWAKVIALSEL-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 841.91, ALogP 3.45, HBA 11, HBD 7, PSA 241.49, QED 0.06
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)nc(N3CC=CCC3)n2)c(C)c1
InChIKey: SWNUGVFSHQGFBA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 309.42, ALogP 3.62, HBA 5, HBD 1, PSA 53.94, QED 0.88
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FRVGAQVTZNXIME-VEBIXGAZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 659.44, ALogP 6.53, HBA 6, HBD 1, PSA 88.92, QED 0.18
Compound (SMILES): Clc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: ZKGTVROZJFXGLA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCOC(=O)[C@@H](Cc1ccc(O)cc1)N1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: OFUFYXNPWNFQBY-MOYQKVPZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 835.66, ALogP 8.02, HBA 8, HBD 1, PSA 115.22, QED 0.09
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3ccoc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BEMWOCKAHZVMIH-YCTXJJCUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 723.53, ALogP 7.93, HBA 6, HBD 0, PSA 81.83, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3ccsc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HNYCTUJIKKNHPR-YCTXJJCUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 739.6, ALogP 8.4, HBA 6, HBD 0, PSA 68.69, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3nn[nH]n3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CGWJCDGSTFDBEP-KFZUGWGMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 725.51, ALogP 5.85, HBA 8, HBD 1, PSA 123.15, QED 0.18
Compound (SMILES): Fc1ccc2[nH]c(CN3CCN(c4ccccn4)CC3)cc2c1
InChIKey: PQOIDBZLMJMYCD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro effective concentration tested on HEK293 cells co-transfected with human Dopamine receptor D4 using FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC=C(C)C)cc1F
InChIKey: WMJROOXFIHSOGZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 663.77, ALogP 6.07, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1
InChIKey: DXVJRTIPBNBLLB-BJMVGYQFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 236.23, ALogP 1.56, HBA 5, HBD 2, PSA 117.62, QED 0.6
Compound (SMILES): Cc1cc(C)cc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)c1
InChIKey: DVLYTSGCKYQCED-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 411.55, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIKey: KNWYXKACVOBABE-MHYRICRISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.59, ALogP 2.67, HBA 9, HBD 2, PSA 171.01, QED 0.2
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HGQWELUICNQGJS-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.72, ALogP 4.16, HBA 7, HBD 2, PSA 135.99, QED 0.27
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZTOAQHWPKLYUKM-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.69, ALogP 3.91, HBA 7, HBD 2, PSA 135.99, QED 0.29
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC
InChIKey: RFUGMMCRDMJZMS-QBFSEMIESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.81, ALogP 3.12, HBA 7, HBD 0, PSA 52.94, QED 0.81
Compound (SMILES): COc1c(C(C)=O)c(OCCCCCCOc2c(C(C)=O)c(OC)c3ccoc3c2OC)c(OC)c2occc12
InChIKey: GSDZMOYTZKAUNS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 554.59, ALogP 6.64, HBA 10, HBD 0, PSA 115.8, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(F)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: ZEVIMTDFAJSFBC-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 566.65, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1F)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: IQFZAFZQQFAEFD-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 566.65, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): c1ccc(-c2cc3[nH]ccnc-3n2)nc1
InChIKey: CSYFFHDPSKCMOB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 196.21, ALogP 1.97, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): c1c[nH]c2cc(-c3ccsc3)nc-2n1
InChIKey: WZJAZRZYTFJWLI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 201.25, ALogP 2.64, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): Cc1c(N(C)Cc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12
InChIKey: OLONLVVONCLGDP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.48, ALogP 1.91, HBA 8, HBD 5, PSA 178.97, QED 0.31
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cncn3)=CCC12
InChIKey: CWWOHKJKERHVSH-KJBVPOJVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: GRGYFXDAOZBGPF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: DTRXURJDKOYCCD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against dopamine receptor D1 using radioligand [3H]-SCH- 23390
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ncnn3)=CCC12
InChIKey: MHNCROJKVCNBCY-MXRZLSGWSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.47, ALogP 3.45, HBA 5, HBD 1, PSA 63.83, QED 0.8
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnnn3)=CCC12
InChIKey: ASBJGZLJALHPTP-MXRZLSGWSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.47, ALogP 3.45, HBA 5, HBD 1, PSA 63.83, QED 0.8
Compound (SMILES): COc1cccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1
InChIKey: JBUXAELCMPDFRB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCCCN(C)C)cc1
InChIKey: DKPQMSLWGNDZTO-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 587.81, ALogP 3.25, HBA 6, HBD 5, PSA 139.87, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UPYRHIUUCMHYRX-MQDBWYGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: KJXGSCVSIAVYKU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C(O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CP(=O)(O)O
InChIKey: WFOYCJYFLJCILB-RTWAWAEBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.54, ALogP 2.85, HBA 4, HBD 5, PSA 153.03, QED 0.25
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(CCC)c1=O
InChIKey: WDTJCQXFAJILPY-VAWYXSNFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.44, ALogP 2.89, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): Nc1ncnc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc12
InChIKey: ACWNWYYLDYBWEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was tested for its inhibitory activity against dihydrofolate reductase (DHFR), isolated from MTX-resistant WI-L2 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.41, ALogP 0.66, HBA 9, HBD 5, PSA 193.31, QED 0.32
Compound (SMILES): Cc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: XOSWZVVCHBBRAM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was tested for its inhibitory activity against dihydrofolate reductase (DHFR), isolated from MTX-resistant WI-L2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.43, ALogP 0.97, HBA 9, HBD 5, PSA 193.31, QED 0.32
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SQYFJGBLPQOYQQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.73, ALogP 4.18, HBA 7, HBD 2, PSA 135.99, QED 0.31
Compound (SMILES): O=C(O)CCC(NC(=O)CC1OC(COCCCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(O)C(O)C1O)C(=O)O
InChIKey: BYDYKRQSJGPAOL-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay A) in P-selectin
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 653.68, ALogP 2.89, HBA 10, HBD 6, PSA 201.31, QED 0.12
Compound (SMILES): CCOCCOCCOCCOCCCCOCC1OC(CC(=O)NC(CCC(=O)O)C(=O)O)C(O)C(O)C1O
InChIKey: HWXFBXYENKETJD-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 583.63, ALogP -1.46, HBA 12, HBD 6, PSA 219.77, QED 0.07
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: WFQFQAQNCYHBTC-FUJFQHJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccc(C)cc2)cc1)C(C)(C)C
InChIKey: WNPLPMIXLXNWFU-BDCODIICSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
InChIKey: GPQLHGCIAUEJQK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)C1CCC(N(C)C(C)=O)CC1
InChIKey: AAIWNEBXEQQZCB-VNXZQDSDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity towards mouse Melanocortin 1 receptor (mMC1R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.63, ALogP 1.41, HBA 4, HBD 3, PSA 134.12, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1
InChIKey: KRFBMPVGAYGGJE-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 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): c1csc(-c2cc3[nH]ccnc-3n2)c1
InChIKey: ALQLYFXDGFKLOE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 201.25, ALogP 2.64, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cncn3)=CCC12
InChIKey: OPPZNEHAUJDDQH-CEJNIXRPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: QUSWOXFVFXXENN-YCRREMRBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.23, ALogP 1.26, HBA 6, HBD 3, PSA 137.85, QED 0.41
Compound (SMILES): Nc1nc(O)c2ncn([C@H]3CC[C@@H](CO)O3)c2n1
InChIKey: OCLZPNCLRLDXJC-NTSWFWBYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 251.25, ALogP -0.22, HBA 8, HBD 3, PSA 119.31, QED 0.67