lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: QTNUWEKKZHSUQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B from peripheral blood mononuclear cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 371.35, ALogP 4.57, HBA 5, HBD 1, PSA 106.22, QED 0.42
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-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2cccc(OC)c2)cc1)C(C)(C)C
InChIKey: HLPVNHUQEVIWBT-FUJFQHJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1
InChIKey: HXDHXQMPLHBMEK-BDTNDASRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 550.59, ALogP 1.39, HBA 5, HBD 6, PSA 187.92, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)Cc2ccccc2)cc1)C(=O)NC1(C(=O)N[C@@H]2CCCC[C@@H]2C(N)=O)CCCCC1
InChIKey: YHBRYVQHXNPTRB-NHKHRBQYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 624.72, ALogP 3.68, HBA 5, HBD 5, PSA 167.69, QED 0.23
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(N3CCN(C)CC3)c2c(=O)n1Cc1ccnc(C)c1
InChIKey: WRKDNJAMFYODKH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 573.65, ALogP 3.38, HBA 11, HBD 0, PSA 108.25, QED 0.29
Compound (SMILES): CCCn1c(=O)c2c(nc(CCC3CCCC3)n2C)n(CCC)c1=O
InChIKey: SFCJYXOCLQJEAL-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.48, ALogP 2.84, HBA 6, HBD 0, PSA 61.82, QED 0.77
Compound (SMILES): Cc1nc(N)c2nc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: GVJOIYLIHIQUPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.46, ALogP 0.99, HBA 9, HBD 4, PSA 184.52, QED 0.36
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: JJLJZGDGOYIKBT-MDZDMXLPSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.32, ALogP 2.4, HBA 6, HBD 1, PSA 123.81, QED 0.48
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1O
InChIKey: MWDCVVUQLSYYPR-BQYQJAHWSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 365.32, ALogP 2.11, HBA 7, HBD 2, PSA 144.04, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ULAMNEHGGQTNEE-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.62, ALogP 2.55, HBA 7, HBD 2, PSA 135.99, QED 0.39
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2cccc(C)c2)cc1)C(C)(C)C
InChIKey: VKSDFADIGYDZCS-BDCODIICSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2C)cc1)C(C)(C)C
InChIKey: XUHCFLAIQCGOLL-BDCODIICSA-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 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
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)NCCN
InChIKey: XPOCPCVTPJLIHS-GSEJNISDSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 533.56, ALogP 0.4, HBA 9, HBD 4, PSA 199.83, QED 0.17
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)NCCNC(=O)OC(C)(C)C
InChIKey: IYGFMPNIWKLXDR-BOVXVXHCSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 633.68, ALogP 1.97, HBA 10, HBD 4, PSA 212.14, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: FUJQYXNKCSRFSS-MRUDHYOASA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.48, ALogP 1.41, HBA 8, HBD 3, PSA 182.01, QED 0.25
Compound (SMILES): Cn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIKey: CUMDYMGWFWPPEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 399.49, ALogP 4.12, HBA 5, HBD 0, PSA 41.62, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CC(C(=O)C(F)(F)F)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KLTAXINXABHYMC-XBDPRNKDSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 617.49, ALogP 3.3, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): CC(=O)C1C[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: CEMBEUHBOHDWPN-CAKTUZRTSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 563.52, ALogP 2.76, HBA 10, HBD 6, PSA 207.76, QED 0.17
Compound (SMILES): CC(C)C1C[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: IVGCXWIFBNPPBW-AGQSAPNSSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 563.56, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CWMJXUYOMKBSDT-NSVMSHEGSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 657.47, ALogP 6.77, HBA 5, HBD 0, PSA 68.69, QED 0.21
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C(C)(C)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IWAUTRZUTAWFDX-BERJDBMDSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 728.55, ALogP 6.4, HBA 6, HBD 1, PSA 111.78, QED 0.2
Compound (SMILES): CNC(=O)CN1CCCN(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: LMJTUYSCJIQXFP-KTPANICASA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 714.52, ALogP 5.89, HBA 6, HBD 1, PSA 97.79, QED 0.22
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4F)CC3)c2o1
InChIKey: YTLARIHDMMQLCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.46, ALogP 4.66, HBA 5, HBD 1, PSA 52.74, QED 0.54
Compound (SMILES): c1ccc(-c2cc3[nH]ccnc-3n2)cc1
InChIKey: XUVTUDPRJZXZKS-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 195.22, ALogP 2.58, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-JOCHJYFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CN(Cc1cnc2ncnc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: UVTFJYBNKBVDDC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 439.43, ALogP 0.69, HBA 9, HBD 4, PSA 184.52, QED 0.37
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(O)cc1
InChIKey: CTJKRKMPTRJAIT-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 165.15, ALogP 1.64, HBA 3, HBD 1, PSA 63.37, QED 0.53
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: VGXYGECPCDQSNI-DINWUYGQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 613.14, ALogP 6.24, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CCCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(C=O)cc2)cc1
InChIKey: XBWXPGDFGTXJHJ-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.42, ALogP 2.8, HBA 5, HBD 1, PSA 89.54, QED 0.44
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(O)nc12
InChIKey: GFTNLJUJJXRKKK-GIJQJNRQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity against 5-hydroxytryptamine 1A receptor in pig cortex using [3H]8-OH-DPAT
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 288.36, ALogP 1.7, HBA 4, HBD 4, PSA 111.68, QED 0.28
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JNLUCKBWVLVJPV-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 468.61, ALogP 2, HBA 7, HBD 2, PSA 135.99, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: IVVVNPXXLPLCJM-ZHACJKMWSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.36, ALogP 2.06, HBA 6, HBD 1, PSA 115.61, QED 0.48
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccc(F)cc2)cc1)C(C)(C)C
InChIKey: IKJQAKILPMDYQE-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2cccc(F)c2)cc1)C(C)(C)C
InChIKey: WQBAMGDQVHWIOJ-ZBAATNBSSA-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 566.65, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2F)cc1)C(C)(C)C
InChIKey: PPTRNTHJEHNDDP-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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(CCc1ccc(OC)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: JUCUDUBNTIXZOX-FUJFQHJFSA-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 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): NCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: SEZNYMUPQATMFM-FMIVXFBMSA-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 391.41, ALogP 1.39, HBA 7, HBD 2, PSA 141.63, QED 0.39
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)c(O)c1
InChIKey: YAXWAIVSNHQNLF-BQYQJAHWSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.32, ALogP 2.11, HBA 7, HBD 2, PSA 144.04, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCCCOc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: WNJWSNXIZOSCTK-ZGVDRVBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 592.72, ALogP 6.19, HBA 4, HBD 3, PSA 104.73, QED 0.14
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: FMXXONPXMIWVBT-CMDGGOBGSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.35, ALogP 2.41, HBA 7, HBD 1, PSA 133.04, QED 0.44
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(O)c(O)c1
InChIKey: LLJASJHXECDHOM-ONEGZZNKSA-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 181.15, ALogP 1.35, HBA 4, HBD 2, PSA 83.6, QED 0.41
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1O
InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 195.17, ALogP 1.65, HBA 4, HBD 1, PSA 72.6, QED 0.59
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC(C)C)cc1F
InChIKey: DRRPFYALBDCXPZ-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 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 665.79, ALogP 5.21, HBA 8, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1
InChIKey: AEJPLKVXLXBIJD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rat adrenal membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 661.82, ALogP 6.54, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: SUWFXYGOTZTHAF-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 (shielded from light)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3OC)n2C)n(CCC)c1=O
InChIKey: IRFCNWTWPGGCAZ-PKNBQFBNSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]1O
InChIKey: CWNMDMYGRVHXDR-HGOUYRHRSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity towards purified recombinant human placental S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 265.23, ALogP -1.77, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccccc1)C(C)(C)C
InChIKey: ROFAQOFULLWONA-FOIFJWKZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.54, ALogP 3.98, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2C(F)(F)F)cc1)C(C)(C)C
InChIKey: PAICNGFUXUHAMP-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 616.66, ALogP 6.59, HBA 3, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): CCOc1ccccc1Cc1ccc(CP(=O)(O)CC(CCc2ccccc2)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIKey: XOYCZHYJWUFTBH-ZGVDRVBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 592.72, ALogP 5.97, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): C/C(=C\c1ccc(O)c(O)c1)[N+](=O)[O-]
InChIKey: CBBBJLQAIWVLBM-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 195.17, ALogP 1.74, HBA 4, HBD 2, PSA 83.6, QED 0.43
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FXNMHZRYGCGOAD-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 558.73, ALogP 3.84, HBA 7, HBD 2, PSA 135.99, QED 0.28
Compound (SMILES): Oc1ccc2c(n1)CCCC2NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MVRKCZPRKBNFHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory potency against acetylcholinesterase (AChE) of rat cortex homogenate with ethopropazine as BChE inhibitor
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 528.79, ALogP 8.19, HBA 5, HBD 3, PSA 70.07, QED 0.17
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: XLJNWAWRWXOCLS-ZHACJKMWSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.35, ALogP 2.49, HBA 7, HBD 0, PSA 112.81, QED 0.34
Compound (SMILES): COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: VEAMBOBAFHZNKJ-YADHBBJMSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.6, ALogP 3.23, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2O)cc1O
InChIKey: ZZEQOHMDRQUMMH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control
Measurement: IC50 = 1703 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.65
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3cnccn3)=CCC12
InChIKey: QVTBBCPMVZFZTF-GBBRVUAASA-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 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.51, ALogP 4.79, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12
InChIKey: PRBTWKCJXZGRAL-XJBINJAOSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.5, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): N[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: FCVHMDURXUOCFY-SOIKWTOOSA-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 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CC(O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-NZAAYYPMSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnn3)=CCC12
InChIKey: OKJRJJXKSVCWCZ-KJBVPOJVSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIKey: WEZHDKFNVQTVJF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.61, ALogP 5.42, HBA 4, HBD 1, PSA 59, QED 0.42
Compound (SMILES): COc1ccc(C=C(C#N)C#N)cc1
InChIKey: UOHFCPXBKJPCAD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 184.2, ALogP 2.13, HBA 3, HBD 0, PSA 56.81, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3OC)n2C)n(CC)c1=O
InChIKey: ATDDLHWKZVKABJ-PKNBQFBNSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): C=C1C[C@@]2(C)C(=CC1=O)CCC1C2CC[C@@]2(C)C1CC[C@]2(C)OC(C)=O
InChIKey: FBVIOYXUKJUFCN-SORVZPOVSA-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 = 562 nM (pChEMBL 6.25)
Descriptors: MW 356.51, ALogP 5.01, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=c1c2ccccc2oc2c([N+](=O)[O-])ccc(Cn3ccnc3)c12
InChIKey: VKGUMSNSPMTJMS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 321.29, ALogP 3.1, HBA 6, HBD 0, PSA 91.17, QED 0.33
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1O
InChIKey: OZJIJKIJHCJHHV-CMDGGOBGSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.35, ALogP 2.19, HBA 8, HBD 1, PSA 133.04, QED 0.35
Compound (SMILES): CCCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: IYYHYDARBKIAKE-WYMLVPIESA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.44, ALogP 3.23, HBA 6, HBD 1, PSA 115.61, QED 0.3
Compound (SMILES): Cc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZCTSTFJRURRKJK-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.66, ALogP 2.82, HBA 7, HBD 2, PSA 135.99, QED 0.48
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CC(=O)O)CC(C)C
InChIKey: IONSTZXMLPCJLY-LYKKTTPLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.5, ALogP 1.16, HBA 5, HBD 3, PSA 121.8, QED 0.51
Compound (SMILES): Cc1nc2ccc(NC(=O)N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: YUGKBHWDRZZXSH-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 621.69, ALogP 4.87, HBA 8, HBD 2, PSA 139.7, QED 0.27
Compound (SMILES): COc1ccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)cc1
InChIKey: SWZFAPWRDUMRPR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 413.52, ALogP 3.87, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): C(=C\c1ccccc1)\COCC1CCN(Cc2ccccc2)CC1
InChIKey: AMRCLUNCVPHMMQ-GHXNOFRVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using [3H](+)-SKF-10047 as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.46, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C2CC(C3CCCC32)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-IPMVISGLSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)[C@@H](OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)[C@@H]2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-VCLKZZDRSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12
InChIKey: SZRBJCSOUDDITM-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 243.7, ALogP 3.59, HBA 2, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): Cc1c(-c2ccc(OS(=O)(=O)N(C)C)cc2)[nH]c2nccnc12
InChIKey: HVIKNWLSYBPGOG-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.39, ALogP 2.12, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): CCN(Cc1ccccc1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
InChIKey: RWQKBFUNMYSJSR-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 361.49, ALogP 4.88, HBA 5, HBD 1, PSA 53.94, QED 0.68
Compound (SMILES): Cc1ccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)cc1
InChIKey: HXAMTTDIZAWFKT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.52, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIKey: CMHQDSBIBSKHFP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.41, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): Clc1ccc(-c2[nH]c3nccnc3c2Cc2ccccc2)cc1
InChIKey: RIFUFLYTGPSIHT-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 319.8, ALogP 4.87, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)nc(NCc3ccc(C(F)(F)F)cc3)n2)c(C)c1
InChIKey: RXJUNCIHCQGQGJ-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 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.44, ALogP 5.48, HBA 5, HBD 2, PSA 62.73, QED 0.59
Compound (SMILES): COc1ccc(-c2[nH]c3nccnc3c2CC2CCCCC2)cc1
InChIKey: KSMRAMWQJUGFSL-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 321.42, ALogP 4.76, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1c(F)c(F)cc(F)c1F
InChIKey: OTOKUJHGGBIYJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
InChIKey: FBXLFDORXAEASX-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 tested at 6-12 doses
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.49, ALogP 4.48, HBA 5, HBD 1, PSA 53.94, QED 0.81
Compound (SMILES): NC(=O)CCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: WVBSAEZXOPOUJB-YADHBBJMSA-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 = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 473.61, ALogP 2.94, HBA 4, HBD 4, PSA 138.59, QED 0.29
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O
InChIKey: BZXULYMZYPRZOG-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Tested for 50 % inhibition of tubulin polymerization by turbidimetric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COc1c(C(C)=O)c(Oc2cc(C)c(Oc3c(C(C)=O)c(OC)c4ccoc4c3OC)cc2C)c(OC)c2occc12
InChIKey: LHIFCZJSHGITQG-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 574.58, ALogP 7.82, HBA 10, HBD 0, PSA 115.8, QED 0.15
Compound (SMILES): O=C(O)C1CCCN(CCOC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIKey: GTKDQZXNADEHML-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 469.5, ALogP 5.21, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CCCCc1c(-c2ccc(Cl)cc2)[nH]c2nccnc12
InChIKey: GKGBCENYMVXALT-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 285.78, ALogP 4.62, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1CC
InChIKey: ZIANMVTWRBZITE-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 tested at 6-12 doses
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 427.81, ALogP 6.68, HBA 4, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Br
InChIKey: KHMUNJQRORAPHP-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 tested at 6-12 doses
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.65, ALogP 6.88, HBA 4, HBD 1, PSA 41.05, QED 0.47
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc2oc3ccccc3c2c1
InChIKey: HNAGEJMQERTMKG-IVZQSRNASA-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 374.44, ALogP 5.17, HBA 3, HBD 2, PSA 65.71, QED 0.52
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIKey: IZRBLRRZQJNKMV-VGOFRKELSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCN(c1ccccc1)c1ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c2ccccc2)cc1
InChIKey: TXRKUZFDAMAFGA-NTKDMRAZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 403.53, ALogP 5.43, HBA 3, HBD 2, PSA 55.81, QED 0.55
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZSGWAXUJSNQKLZ-WZONZLPQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.48, ALogP 4.85, HBA 3, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC#N)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KKNABYYXFGGHEP-VJKLZRICSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 730.52, ALogP 7.92, HBA 8, HBD 0, PSA 95.86, QED 0.11
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CCOC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NFVAMSHCYQJREM-PRESXLHZSA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 749.57, ALogP 8.04, HBA 8, HBD 0, PSA 81.3, QED 0.1
Compound (SMILES): CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2nccnc12
InChIKey: GFJIABMYYUGNEC-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 271.75, ALogP 4.4, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCN(Cc1ccccc1)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1
InChIKey: YIUMEGBMEPMARX-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 375.52, ALogP 5.27, HBA 5, HBD 1, PSA 53.94, QED 0.61
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UCMILSOOKJGCGG-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.9, ALogP 5.72, HBA 3, HBD 2, PSA 61.8, QED 0.55
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c3ccccc3)cc2)cc1C
InChIKey: GDLDMMQGPKEHMY-NTKDMRAZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 404.51, ALogP 5.68, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: DBLBDWUSWKPFKP-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 < 0.1 nM (pChEMBL 10)
Descriptors: MW 394.45, ALogP 5.2, HBA 3, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C=O)[C@@H](O)[C@H]1O
InChIKey: BEUJWCPBFAHQSP-LWIVVEGESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity towards purified recombinant human placental S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 263.26, ALogP -1.11, HBA 8, HBD 3, PSA 127.15, QED 0.59
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCc1cccc2ccccc12
InChIKey: JMYJIWQFRKOEDL-LJXBCJFASA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1030.24
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCc1c[nH]c2ccccc12
InChIKey: CMOKQRSZSSBVCR-NKSNMKHQSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1044.27
Compound (SMILES): C/C=C1/C2C=C(C)CC1(N)c1ccc(O)nc1C2
InChIKey: ZRJBHWIHUMBLCN-JYOAFUTRSA-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 242.32, ALogP 2.41, HBA 3, HBD 2, PSA 59.14, QED 0.69
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CC(=O)NO)CC(C)C
InChIKey: DJHMSJLOZQFJKZ-LYKKTTPLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 415.51, ALogP 0.58, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: WLKRWBCBYSPLIM-ZBFHGGJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.44, ALogP 1.61, HBA 4, HBD 3, PSA 104.73, QED 0.58