lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YJWSFRWGHUOKEX-KKUMJFAQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 509.52, ALogP -3.04, HBA 8, HBD 9, PSA 272.55, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VNNMTZFLPCRBMP-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 652.69, ALogP -3.44, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIVQYHTZYSKTOM-YRPNKDGESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 675.73, ALogP -2.66, HBA 9, HBD 11, PSA 297.79, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIVQYHTZYSKTOM-MUGJNUQGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 675.73, ALogP -2.66, HBA 9, HBD 11, PSA 297.79, QED 0.07
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: LTWLIPOOXUTGEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for 50% inhibition of WI-L2 Dihydrofolate reductase
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 379.42, ALogP 3, HBA 7, HBD 1, PSA 76.94, QED 0.63
Compound (SMILES): Oc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: GBIHCCAAGLOCEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 53.32, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LUAGPVPPCBTVMI-XGUBFFRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 626.65, ALogP -4.42, HBA 10, HBD 11, PSA 310.68, QED 0.07
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)cs1
InChIKey: LDQRJOZTSIXFDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.43, ALogP 4.9, HBA 5, HBD 0, PSA 28.6, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JTZFJPHPFSHXBE-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 576.59, ALogP -5.4, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): Oc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1
InChIKey: RXGOETNYBNUSSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.3, ALogP 4.13, HBA 5, HBD 1, PSA 52.74, QED 0.7
Compound (SMILES): S=c1cccc2n1CC1CNCC2C1
InChIKey: SXRPRXJTRLBYNK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 206.31, ALogP 1.92, HBA 3, HBD 1, PSA 16.96, QED 0.65
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c32)c2c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c21.[K+].[K+].[K+].[K+]
InChIKey: BXKVOOSFZDZSNE-UHFFFAOYSA-J
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 976.26, ALogP 5.11, HBA 12, HBD 4, PSA 254.4, QED 0.25
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc32)c2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc21.[K+].[K+].[K+].[K+]
InChIKey: AQINOYIEBRTDSI-UHFFFAOYSA-J
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 660.68, ALogP 2.06, HBA 12, HBD 4, PSA 254.4, QED 0.3
Compound (SMILES): NC(=O)[C@H](CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RTBQUUHGVSDMAI-NKUVHBIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta-opioid receptor by using [3H]DADLE as radioligand in rat brain
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1050.24
Compound (SMILES): O=c1ccc(Br)c2n1CC1CNCC2C1
InChIKey: QGUJDQNVLMZXLT-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)co1
InChIKey: LFIRWQIMSRISSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.36, ALogP 4.43, HBA 5, HBD 0, PSA 41.74, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)cs1
InChIKey: IOPFZPQJWJQACY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.4, ALogP 4.9, HBA 5, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1
InChIKey: TYIIYIRHCHVCLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.33, ALogP 4.43, HBA 5, HBD 0, PSA 41.74, QED 0.6
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3ccc(OS(=O)(=O)[O-])cc32)c2cc(OS(=O)(=O)[O-])ccc21.[K+].[K+]
InChIKey: VFVYBUBDICVINW-UHFFFAOYSA-L
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 468.55, ALogP 3.7, HBA 6, HBD 2, PSA 127.2, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OBHJWUNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DMXRDQJVBMEHPP-OREKCURGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 668.69, ALogP -4.43, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: UXLACDKTWCDPEZ-BJMMVJROSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 576.59, ALogP -5.56, HBA 9, HBD 9, PSA 307.56, QED 0.06
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: XRPRRDYTGFENHV-OAQYLSRUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 425.53, ALogP 1.49, HBA 6, HBD 2, PSA 104.55, QED 0.44
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: RLVMZEQCHVFJEJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 390.52, ALogP 3.99, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): C[C@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KPXVCGPCRXEDLT-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KPXVCGPCRXEDLT-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): O=c1c(Br)ccc2n1CC1CNCC2C1
InChIKey: DWDCLEHDNICBMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LUAGPVPPCBTVMI-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 626.65, ALogP -4.42, HBA 10, HBD 11, PSA 310.68, QED 0.07
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LQQZROUEVYSTCD-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 603.62, ALogP -5.72, HBA 10, HBD 10, PSA 327.59, QED 0.07
Compound (SMILES): C[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: RNRNOOHZNNWVAO-RHYQMDGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 560.59, ALogP -4.58, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2Cl)C(=O)c2ccccc21
InChIKey: XOTNZDGXFOVGTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 505.31, ALogP 5.86, HBA 6, HBD 2, PSA 108.74, QED 0.46
Compound (SMILES): O=c1c(C(c2ccc(C(c3c(O)oc4ccccc4c3=O)c3c(O)oc4ccccc4c3=O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: GSKXJQZBERQLFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 746.68, ALogP 7.3, HBA 12, HBD 4, PSA 201.76, QED 0.13
Compound (SMILES): C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: RNRNOOHZNNWVAO-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 560.59, ALogP -4.58, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): CCCCCCC(C(C)O)n1cnnn1
InChIKey: OWCNYEHLPOMJOI-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 212.3, ALogP 1.57, HBA 5, HBD 1, PSA 63.83, QED 0.7
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)Cc3ccncc3)CC2)cc1
InChIKey: LBCXFPZCIKKGSB-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 466.63, ALogP 3.33, HBA 6, HBD 1, PSA 88.76, QED 0.36
Compound (SMILES): O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: UQQSRJHAOLWGGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 456.41, ALogP 4.22, HBA 8, HBD 2, PSA 119.34, QED 0.41
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1
InChIKey: SKDLGPGMOATMSN-QHCPKHFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 431.62, ALogP 3.74, HBA 5, HBD 1, PSA 75.87, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2cccc(c2)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: GJTFLSXWEKTYAH-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 565.61, ALogP -2.06, HBA 8, HBD 9, PSA 252.9, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XYOKUUVUGGBFHW-GUBZILKMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 489.51, ALogP -3.87, HBA 8, HBD 9, PSA 252.9, QED 0.09
Compound (SMILES): CCCCCCC(C(C)O)n1ccnn1
InChIKey: TZLUBGSAPXMWLX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 211.31, ALogP 2.17, HBA 4, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): CCCCCCC(C(C)O)n1ccnc1
InChIKey: NEUJWNIPOOBBPG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 210.32, ALogP 2.78, HBA 3, HBD 1, PSA 38.05, QED 0.7
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: SPQNXJVWMXXMNU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.57, ALogP 4.68, HBA 4, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: RGNVSYKVCGAEHK-GUBZILKMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 490.47, ALogP -5.67, HBA 9, HBD 11, PSA 299.15, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: UKHVQZVXQRGRSL-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 459.59, ALogP 3.11, HBA 6, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)Cc3ccncc3)CC2)cc1
InChIKey: LBCXFPZCIKKGSB-RUZDIDTESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.63, ALogP 3.33, HBA 6, HBD 1, PSA 88.76, QED 0.36
Compound (SMILES): COc1cc2ccccc2c2c1CC(N)CC2
InChIKey: QLIIOZINQKDPNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membranes using [3H]5-HT as radioligand
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 227.31, ALogP 2.66, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): COc1ccc(C)c2c1CC(N)CC2
InChIKey: YZQQGGMINNZRSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membranes using [3H]5-HT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 191.27, ALogP 1.82, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: GSXJSGMDWKPVBY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1
InChIKey: SKDLGPGMOATMSN-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 431.62, ALogP 3.74, HBA 5, HBD 1, PSA 75.87, QED 0.38
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2cc(OCCC)ccc21
InChIKey: QMMPJBLUTFEACX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.47, ALogP 4.95, HBA 6, HBD 1, PSA 83.45, QED 0.57
Compound (SMILES): Clc1ccc(C2=CCCC3CCC2N3)cn1
InChIKey: TVSNVPGPFGAKPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from nAChR alpha7 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCCl
InChIKey: SZCUJDVEJHDTFO-IHRRRGAJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.88, ALogP 1.23, HBA 5, HBD 2, PSA 97.03, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)no1
InChIKey: HLGLVMKQMJKHKR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.31, ALogP 3.62, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): C[N+](C)(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: LHNWVKNNZQIKAL-CQJMVLFOSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta-opioid receptor by using [3H]DADLE as radioligand in rat brain
Measurement: Ki = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 626.78, ALogP -1.41, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): C[N+](C)(C)CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UYFVABWFCNUFPW-NFGXINMFSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta-opioid receptor by using [3H]DADLE as radioligand in rat brain
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 640.81, ALogP -1.02, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)Oc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1
InChIKey: KYVFJYBUJJRZOW-SDHOMARFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 572.7, ALogP 3.6, HBA 7, HBD 4, PSA 151.15, QED 0.16
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC)cc32)cc1
InChIKey: OBOAGEHLDWYUQB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.43, ALogP 4.45, HBA 6, HBD 1, PSA 83.45, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RKSHZSNKMSLOIR-OBHJWUNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 667.7, ALogP -5.02, HBA 10, HBD 11, PSA 331.08, QED 0.05
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UEVAHGMTRWGMTB-JBXUNAHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 611.75, ALogP -1.37, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: HXLXOFNHJPAVCZ-XUJYPJAKSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta-opioid receptor by using [3H]DADLE as radioligand in rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 640.81, ALogP -1.02, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCBr
InChIKey: ILDHXYXFZOARAP-IHRRRGAJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.33, ALogP 1.39, HBA 5, HBD 2, PSA 97.03, QED 0.3
Compound (SMILES): COc1ccc2occ(CC(C)N)c2c1
InChIKey: PMAFEFSQHHKAKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity on 5-hydroxytryptamine 1A receptor labeled by [3H]8-OH-DPAT
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 205.26, ALogP 2.33, HBA 3, HBD 1, PSA 48.39, QED 0.84
Compound (SMILES): O=C(O)C1=C(c2ccc3c(c2)OCO3)c2ccccc2OC1c1ccc2c(c1)OCO2
InChIKey: JJLDJASXHCEZBR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 416.39, ALogP 4.16, HBA 6, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): COc1ccc(C2=C(C(=O)O)[C@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: BATSJXIVNKJCKQ-SANMLTNESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: NPCYNHXMFOOEQQ-FKBYEOEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.59, ALogP 1.99, HBA 5, HBD 5, PSA 135.85, QED 0.3
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc(OC)cc3)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: KEBCCDBUEWIYNJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.5, ALogP 5.51, HBA 5, HBD 1, PSA 74.22, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCCF
InChIKey: GDQZBSIOBPOICN-IHRRRGAJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.43, ALogP 0.96, HBA 5, HBD 2, PSA 97.03, QED 0.42
Compound (SMILES): C1=C(c2cccnc2)C2CCN1CC2
InChIKey: PCNGVLCVMWZSOR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 186.26, ALogP 2.15, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CCCC1SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: GEXLWFJEDGQQNS-AIOZOAKWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 588.64, ALogP -3.8, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CCCCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: GKSZXMSYBGLUJH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 235.29, ALogP 2.05, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: OZPCMYKOSKILNC-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.24, ALogP 1.27, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): Nc1[nH]c(Nc2ccccc2)nc2ncnc1-2
InChIKey: UZDUTNNGXUWATH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.24, ALogP 1.63, HBA 5, HBD 3, PSA 92.51, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: SFYVVTBVRQOHEJ-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 459.5, ALogP -2.94, HBA 7, HBD 8, PSA 252.32, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: VGFHUYLCQHZNFZ-DYKIIFRCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 796.83, ALogP -3.25, HBA 13, HBD 12, PSA 361.1, QED 0.04
Compound (SMILES): COc1cccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)c1
InChIKey: MFAYCZLPZCCFHS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC)cc21
InChIKey: JAPVZQKCROHIIT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 398.41, ALogP 4.17, HBA 6, HBD 1, PSA 83.45, QED 0.7
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OCc4ccccc4)cc32)cc1
InChIKey: CNCGFZQOGNWAMP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.53, ALogP 6.02, HBA 6, HBD 1, PSA 83.45, QED 0.33
Compound (SMILES): COc1c(-c2nc(CNC[C@@H]3CCN(Cc4ccccc4)C3)co2)cc(Br)c2ccccc12
InChIKey: DRRIHRQXXFYPBU-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 506.44, ALogP 5.88, HBA 5, HBD 1, PSA 50.53, QED 0.32
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: HKAWCIGAEVMZGN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 456.38, ALogP 4.72, HBA 5, HBD 1, PSA 50.53, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: FCGQLGIFPLXKQV-QUQVWLGBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 864.95, ALogP -0.72, HBA 12, HBD 11, PSA 323.8, QED 0.05
Compound (SMILES): COC(=O)C1CC2CCCC1N2
InChIKey: UQNMBYYNYGZWBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M2
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 169.22, ALogP 0.69, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C(=N)N)cc2)C1=O
InChIKey: VJDOPFARMOLELX-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of citreated human (h-PRP) platelet aggregation induced by 5 uM TRAP6
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 361.4, ALogP 0.33, HBA 5, HBD 4, PSA 137.61, QED 0.31
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1
InChIKey: BDHMSYNBSBZCAF-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.36, ALogP 2.85, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc(OC)cc3OC)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: RFIGFHXMRGNFHU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.53, ALogP 5.52, HBA 6, HBD 1, PSA 83.45, QED 0.46
Compound (SMILES): Oc1cc2c(cc1Cl)CNC[C@H]2c1ccccc1
InChIKey: MGAQDUSMABIJCH-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding potency of compound for Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding potency of compound for Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCCCCCCCC/C(S)=N/c1c(C(C)C)cccc1C(C)C
InChIKey: ZNAMSRLUCLZWRT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Compound was tested for inhibitory activity against ACAT from HepG2 microsome in human
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.72, ALogP 9.59, HBA 1, HBD 1, PSA 12.36, QED 0.13
Compound (SMILES): O=C(O)[C@@H]1CCCC2c3ccccc3C[C@H](CS)C(=O)N21
InChIKey: VOBYAAOXHXIEJG-VFXSIBAZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 305.4, ALogP 2.3, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): O=C(O)CNC(=O)[C@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-JTQLQIEISA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc(O)c(O)c3)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: VUICZVWTTJSTBJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.47, ALogP 4.91, HBA 6, HBD 3, PSA 105.45, QED 0.46
Compound (SMILES): O=c1ccc(Cl)c2n1CC1CNCC2C1
InChIKey: FRJRAPCSCQSPBH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 224.69, ALogP 1.21, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): O=c1c(I)ccc2n1CC1CNCC2C1
InChIKey: GQVTUDRXPMPVRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Change in membrane potential in K-177 cells expressing acetylcholine central neuronal receptor alpha4-beta2 subunits 
Measurement: EC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 316.14, ALogP 1.16, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(C)=O)cc1
InChIKey: KWSUUWFDIXJBRS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for 50% inhibition of WI-L2 Dihydrofolate reductase
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 346.39, ALogP 2.76, HBA 6, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(C(F)(F)F)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NGANJPNQBBUQKM-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc3ccccc3c2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CUNMRDASFORTJM-RBIKLVAFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccccc2C(F)(F)F)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JUSVWLUTQHJJFB-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VSEAEAOBIZHMFV-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(C(C3=C(O)C(=O)c4ccccc4C3=O)C3=C(O)C(=O)c4ccccc4C3=O)cc2)C(=O)c2ccccc21
InChIKey: ZSKMTNCMTAEAHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 794.72, ALogP 7.42, HBA 12, HBD 4, PSA 217.48, QED 0.13
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(C1CCCC1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: FMCJZFZHWFVXMF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.48, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: UJAUCRPOZPWCGV-XJJOYFJPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 913.02, ALogP 0.94, HBA 11, HBD 11, PSA 323.8, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)O
InChIKey: WLXMMKXNDCWWHB-KGIQSIOISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 781.97, ALogP 3.16, HBA 8, HBD 8, PSA 220.1, QED 0.09
Compound (SMILES): COc1ccc(OC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: GSZJAFQLGMAJHZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.48, ALogP 5.22, HBA 7, HBD 1, PSA 92.68, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1
InChIKey: MLHOXJCQVSTIML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 456.38, ALogP 4.87, HBA 5, HBD 1, PSA 50.53, QED 0.55
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: BPWLNYHXMVOMFP-DAYGRLMNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity was measured against Cathepsin B
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 391.42, ALogP 0.83, HBA 6, HBD 3, PSA 122.83, QED 0.45
Compound (SMILES): O=C(NC1(C(=O)N[C@@H]2C(=O)N[C@@H]2Oc2ccccc2)CCCCC1)OCc1ccccc1
InChIKey: AOOLAAKZAJVJMI-TZIWHRDSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity was measured against Cathepsin L
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.5, ALogP 2.64, HBA 5, HBD 3, PSA 105.76, QED 0.58
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(C(C)C)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: WNURCUNAGRKKOO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.44, ALogP 4.83, HBA 5, HBD 1, PSA 74.22, QED 0.78
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC)c(OC)c1)O2
InChIKey: GXARYZYCSGAVQB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 504.54, ALogP 5.63, HBA 7, HBD 1, PSA 92.68, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CCEWOJIAQCICDN-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 586.63, ALogP -3.88, HBA 9, HBD 9, PSA 273.21, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PECKOTHCSJMAES-XLAORIBOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): Oc1[nH]c(NCc2ccc(Cl)cc2)nc2ncnc1-2
InChIKey: CYIICQJYPMRJFT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 275.7, ALogP 2.28, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): Oc1[nH]c(NCc2cccc(Cl)c2)nc2ncnc1-2
InChIKey: USSCTAIMYJJKTN-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.7, ALogP 2.28, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ARNGIGOPGOEJCH-KKUMJFAQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): NC[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-MRVPVSSYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8