lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: UBPYMHQGZFVTLG-WDYNHAJCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 528.63, ALogP 4.62, HBA 3, HBD 4, PSA 115.73, QED 0.27
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), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
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-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 656.76, ALogP 6.4, HBA 5, HBD 3, PSA 113.96, QED 0.08
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 659.44, ALogP 6.53, HBA 6, HBD 1, PSA 88.92, QED 0.18
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA 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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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), Rattus norvegicus
UniProt: P30729
Assay: In vitro effective concentration tested on HEK293 cells co-transfected with ferret Dopamine receptor D4 using FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
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-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
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: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.55, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.68
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
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: 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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.81, ALogP 3.12, HBA 7, HBD 0, PSA 52.94, QED 0.81
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 566.65, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2L using radioligand [3H]-spiperone
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
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), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat forebrain membranes using N6-[3H]cyclohexyladenosine
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.44, ALogP 2.89, HBA 6, HBD 0, PSA 61.82, QED 0.69
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
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: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 653.68, ALogP 2.89, HBA 10, HBD 6, PSA 201.31, QED 0.12
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human melanocortin 3 receptor (hMC3R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.63, ALogP 1.41, HBA 4, HBD 3, PSA 134.12, QED 0.25
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: Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 252.23, ALogP 1.26, HBA 6, HBD 3, PSA 137.85, QED 0.41
Compound (SMILES): c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: IRHVKGPETODEAT-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 292.39, ALogP 2.89, 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)COCC(C)C)cc1F
InChIKey: BAECZQGANVQWAS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 665.79, ALogP 5.16, HBA 8, HBD 2, PSA 139.7, QED 0.21
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: QFAHRFZHXJVCDW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 665.79, ALogP 6.15, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1
InChIKey: RJCJVIFSIXKSAH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1OC
InChIKey: PJRWXHDCKWSIRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(=O)O)cc1
InChIKey: CXBAZJDTLXTASG-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 571.74, ALogP 3.56, HBA 5, HBD 4, PSA 155.66, QED 0.26
Compound (SMILES): CCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: HYXATKXFYHEOJR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 679.77, ALogP 5.14, HBA 9, HBD 2, PSA 148.93, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c(=O)c2c1
InChIKey: PDKBQXLATJDSCB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 645.69, ALogP 5.21, HBA 7, HBD 3, PSA 139.26, QED 0.2
Compound (SMILES): CCc1ccc(C(=O)NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(CC)nc4ccc(NC(=O)NC(C)C)cc4c3=O)c(F)c2)c(F)c1
InChIKey: FRKWBPZUTQTJCZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 687.77, ALogP 6.16, HBA 7, HBD 3, PSA 139.26, QED 0.16
Compound (SMILES): N#C/C(=C/c1cc(O)ccc1O)C(=O)O
InChIKey: OKYSKNYGOHCCIR-CLTKARDFSA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 205.17, ALogP 1.09, HBA 4, HBD 3, PSA 101.55, QED 0.38
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=C(C#N)C#N)cc(O)c1O
InChIKey: CFTKDBCVQAYOLY-XNWCZRBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.26, ALogP 1.27, HBA 7, HBD 3, PSA 147.08, QED 0.43
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)c1
InChIKey: OYPFPMBBUXREEU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.52, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UJVWAHYAKCSETP-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 592.75, ALogP 4.55, HBA 7, HBD 2, PSA 135.99, QED 0.24
Compound (SMILES): COc1cc(/C=C(\C)[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DTTGVLOBAUUKMP-PKNBQFBNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.37, ALogP 2.8, HBA 7, HBD 1, PSA 133.04, QED 0.43
Compound (SMILES): CCCCCCCN(C)C(=N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: BCUWYGBYMHYDRM-FYJGNVAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonistic activity against 5-hydroxytryptamine 1D receptor in calf caudate using [3H]-GTI
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 329.45, ALogP 3.63, HBA 3, HBD 4, PSA 87.5, QED 0.26
Compound (SMILES): COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1C
InChIKey: QXJMWAGIFVRLTO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccnn3)=CCC12
InChIKey: YIWNIULQOQYDHI-CEJNIXRPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12
InChIKey: JBDFGDJIQMKOLL-QGSFHLTQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 336.48, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: ATPCXZFSRSVMMW-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCC(Cc1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BVLBVQUFUDMCEW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 5.96, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(C)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QBQWUWIDZFTTLW-KTPANICASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 691.49, ALogP 7.54, HBA 7, HBD 0, PSA 72.07, QED 0.13
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZZFJEAWXKJAJIS-AASALYGKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 677.46, ALogP 7.94, HBA 7, HBD 1, PSA 83.19, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(=O)OCc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VMUJISIYYNPJBE-RDBHFRHXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 791.6, ALogP 7.88, HBA 7, HBD 0, PSA 94.99, QED 0.09
Compound (SMILES): C[C@@H]([C@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QGKGFNHGECNPEI-JTSKRJEESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested in a cellular assay measuring forskolin-induced cyclic AMP accumulation in 293 cells transfected with the human NPY5 receptor
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(=O)n1O
InChIKey: MVMRFDFKPNDLQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 247.04, ALogP 1.23, HBA 4, HBD 2, PSA 75.09, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VBBJIIXIIXRQOK-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 567.57, ALogP 3.29, HBA 10, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): O=C(N[C@H]1CNCCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-AVRDEDQJSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)O
InChIKey: CJMWBHLWSMKFSM-XVNBXDOJSA-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 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 205.17, ALogP 1.09, HBA 4, HBD 3, PSA 101.55, QED 0.38
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)cc1
InChIKey: FNCOVSWSZZVFBQ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 170.17, ALogP 1.82, HBA 3, HBD 1, PSA 67.81, QED 0.65
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RGOVYLWUIBMPGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.41, ALogP 3.77, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc(N2CCOCC2)cc1
InChIKey: CHKTYKSOGLZPFK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.28, ALogP 1.95, HBA 4, HBD 0, PSA 60.05, QED 0.74
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5cccs5)c4)CC3)c2o1
InChIKey: OGTUTKKBESFZFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.5, ALogP 4.58, HBA 6, HBD 1, PSA 52.74, QED 0.55
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5c4OCCN5)CC3)c2)cc1
InChIKey: FNEYDYBEZUNJRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.51, ALogP 4.48, HBA 4, HBD 1, PSA 27.74, QED 0.72
Compound (SMILES): O=C1COc2c(cccc2N2CCN(Cc3cccc(-c4ccccc4)c3)CC2)N1
InChIKey: FMEYZGBIOSKJJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.49, ALogP 4.01, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5c4CCCN5)CC3)c2)cc1
InChIKey: FJDXZJPLGPQEMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 383.54, ALogP 5.03, HBA 3, HBD 1, PSA 18.51, QED 0.68
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5c4OCO5)CC3)c2)cc1
InChIKey: SDVHBQOFRVWVQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.47, ALogP 4.4, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): C[C@H](Cc1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JGPZDCPWUMWMJI-GOSISDBHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(CC(=O)O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FRDDXKUSVLZWRL-BERJDBMDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 735.5, ALogP 7.09, HBA 8, HBD 1, PSA 109.37, QED 0.12
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QGKGFNHGECNPEI-VGOFRKELSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: JVSRYBVSQFIXMI-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 707.85, ALogP 2.67, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: RMBZABLUXSWSNA-HZFUHODCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 690.85, ALogP 1.93, HBA 9, HBD 6, PSA 209.12, QED 0.04
Compound (SMILES): CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1
InChIKey: RRCXCIBDXPXSRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 293.41, ALogP 3.42, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCOc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: XFFVNHMBLAXNOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 308.43, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): CCOc1ccccc1-c1cc(Cl)cc2cc3n(c12)CCNCC3
InChIKey: IKEIMNUIPZGNAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.85, ALogP 4.51, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): Clc1ccccc1N1CCN(Cc2nc3ccc[nH]c-3n2)CC1
InChIKey: SVZAUKNERKCTTC-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 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 327.82, ALogP 2.89, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4ccc(O)c(-c5ccccc5)c4)CC3)c2o1
InChIKey: AIPVMDNBQLPSHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.47, ALogP 4.23, HBA 6, HBD 2, PSA 72.97, QED 0.53
Compound (SMILES): COc1cccc(-c2cccc(CN3CCN(c4cccc5nc(O)oc45)CC3)c2)c1
InChIKey: NLSPQUQPIZRWLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.49, ALogP 4.53, HBA 6, HBD 1, PSA 61.97, QED 0.52
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC(c2ccccc2)c2ccccc2)[C@@]2(C)CCC(=O)C=C12
InChIKey: ZZTHGPFXLVWJQY-TZSNOKOGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 496.7, ALogP 6.15, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NN(c1ccccc1)c1ccccc1
InChIKey: MQOUPVQZLSJCNN-WFMYQEPWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 483.66, ALogP 5.77, HBA 4, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N1CCCCC1
InChIKey: BYQVVFSIVTYXEA-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 384.56, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)O
InChIKey: AFVLVVWMAFSXCK-VMPITWQZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 189.17, ALogP 1.38, HBA 3, HBD 2, PSA 81.32, QED 0.54
Compound (SMILES): CO/N=C(\CN(CCF)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(CC(=O)O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QQEUFCBFNCEBTH-UVIULGBXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 767.51, ALogP 7.43, HBA 8, HBD 1, PSA 109.37, QED 0.11
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(=O)O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DMPBNZKYHOVYRU-HSMZZXILSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 749.52, ALogP 7.48, HBA 8, HBD 1, PSA 109.37, QED 0.11
Compound (SMILES): CNC(=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: SIXGXRZCYDCNFL-XWHHLFAASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 578.53, ALogP 1.92, HBA 10, HBD 7, PSA 219.79, QED 0.15
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: PLZGMXJBKUDIRE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5cccc(Cl)c5)c4)CC3)c2o1
InChIKey: UCRCPOHUGHGPRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.91, ALogP 5.18, HBA 5, HBD 1, PSA 52.74, QED 0.49
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5ccc(F)cc5)c4)CC3)c2o1
InChIKey: PVVDKVCBIPGTQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.46, ALogP 4.66, HBA 5, HBD 1, PSA 52.74, QED 0.54
Compound (SMILES): CC(C)(C)N(O)C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: HIARXWRAPWIDSO-UBCBZESQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 388.55, ALogP 3.92, HBA 4, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): N#Cc1ccccc1-c1cccc(CN2CCN(c3cccc4nc(O)oc34)CC2)c1
InChIKey: LDAVXMLOCRPMGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.48, ALogP 4.39, HBA 6, HBD 1, PSA 76.53, QED 0.54
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: XVRGSHVTZMJIAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 386.5, ALogP 4.45, HBA 4, HBD 0, PSA 24.94, QED 0.66
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: ILCZWQUJENBNHZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 301.31, ALogP 3.06, HBA 5, HBD 0, PSA 71.82, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2c(Br)ccc(Cn3ccnc3)c12
InChIKey: FSWPWGQUEZXZFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 355.19, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): N=C(N)c1ccc(CCC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: SZSTYZLOARLHRK-MEKGRNQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory potency against thrombin
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 716.88, ALogP 3.47, HBA 8, HBD 4, PSA 199.44, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)Cc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: MGVGXPSFFJZQMX-RNPORBBMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory potency against thrombin
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 688.83, ALogP 2.69, HBA 8, HBD 4, PSA 199.44, QED 0.24
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PEXFKSJDXSBOLP-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.41, ALogP 0.5, HBA 7, HBD 6, PSA 213.52, QED 0.19
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
InChIKey: YZOFLYUAQDJWKV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 202.17, ALogP 1.23, HBA 5, HBD 3, PSA 108.27, QED 0.47
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: DWZFIFZYMHNRRV-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 216.2, ALogP 1.54, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2cccc(CN3CCN(c4cccc5nc(O)oc45)CC3)c2)c1
InChIKey: QVMGHXPGUROPFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.48, ALogP 4.39, HBA 6, HBD 1, PSA 76.53, QED 0.54
Compound (SMILES): CS(=O)(=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: DKOCZDDCSUQYTF-AGVRXMCOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.16
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NBJOVNZRQQUMDG-GANGTWLCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 685.52, ALogP 7.55, HBA 5, HBD 0, PSA 68.69, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSZGGGOZKNJLSY-RBUJZUCOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 728.55, ALogP 6.39, HBA 7, HBD 0, PSA 81.16, QED 0.2