lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1
InChIKey: BMHFYKFUMFQHOX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 330.41, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CCn1c2c(c3ccccc31)CN(CCCOc1ccccc1)CC2
InChIKey: SPGBOZVYWAFGMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 334.46, ALogP 4.49, HBA 3, HBD 0, PSA 17.4, QED 0.62
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccccc1)CC2
InChIKey: UHSYNJWZYRBRKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 320.44, ALogP 4.01, HBA 3, HBD 0, PSA 17.4, QED 0.66
Compound (SMILES): C=CC[C@H]1C(=O)N(S(=O)(=O)c2cccc3ccccc23)[C@H]2CCN(C(=O)OCc3ccccc3)C12
InChIKey: TVSPRIRMHVAWPW-QRKINALSSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was tested for inhibition of Chymotrypsinogen with a pre-incubation time of 15 min
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 490.58, ALogP 4.34, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): Cn1c2c(c3cccc(Cl)c31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: BERZXAZRUSUWMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.87, ALogP 4.8, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): COc1cccc2c3c(n(C)c12)CCN(CCCOc1ccc(F)cc1)C3
InChIKey: HKDVQRRLOSMVKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 368.45, ALogP 4.15, HBA 4, HBD 0, PSA 26.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)CCN(CCCOc2ccc(F)cc2)C1
InChIKey: ZIYXMKSJNWAUDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.45, ALogP 4.15, HBA 4, HBD 0, PSA 26.63, QED 0.61
Compound (SMILES): Cn1c2c(c3cc(Cl)ccc31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: BCQBDOPTUDKMGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.87, ALogP 4.8, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCC(C)(C)C1
InChIKey: XBELINVRDYBWOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was tested on 5-hydroxytryptamine 1A receptor using radioligand [3H]5-HT binding assay.
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Oc1nc(-c2ccccc2)nc2ccccc12
InChIKey: VDULOAUXSMYUMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in auto-PARsylation incubated for 90 mins in presence of bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCCSc1nsnc1OC1CN2CCCC1C2
InChIKey: XZSKFNOPUAZERB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 285.44, ALogP 2.51, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): COc1ccc(-c2cn(C)nc2-c2cccc(C)n2)cc1
InChIKey: KWEXRMBBNFWOIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 279.34, ALogP 3.47, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(F)c2)n1
InChIKey: HVRHZSOILWVHAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.27, ALogP 3.73, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(Cl)cc2)n1
InChIKey: HTVAFUKFRNIMHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.74, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(CCCOc1ccccc1)C2
InChIKey: CCYIBILFEHSIOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.44, ALogP 4.01, HBA 3, HBD 0, PSA 17.4, QED 0.66
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccccc2)n1
InChIKey: CIAZILKRKUMNLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 235.29, ALogP 3.45, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Fc1ccc(-c2c[nH]nc2-c2ccccn2)cc1
InChIKey: MIBKGMRDJGUXKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 239.25, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: NUTSQHHREHYTAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 306.76, ALogP 4.34, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)C(C)(C)C3)cc12
InChIKey: SHXLANFHNUNXHR-ANYOKISRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at the 5-HT reuptake site labeled with [3H]paroxetine using rat frontal cortex membranes
Measurement: Ki = 20.51 nM (pChEMBL 7.690000057220459)
Descriptors: MW 478.66, ALogP 6.1, HBA 5, HBD 2, PSA 57.72, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(F)cc2)n1
InChIKey: VJPFFCRCUZQGJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 253.28, ALogP 3.59, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3C
InChIKey: HMBHRMFLDKKSCT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1C2CCC1CC(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: USTUNSNQMDWSMK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.47, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(N)cccn12
InChIKey: CXVKFNSXWLQAPM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 384.91, ALogP 4.43, HBA 4, HBD 1, PSA 63.63, QED 0.66
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: JHBWYQRKOUBPCA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: AJVKXNXJKJUXAE-LPWJYYESSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P50250
Assay: Inhibitory activity against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 269.24, ALogP -1.42, HBA 8, HBD 4, PSA 130.31, QED 0.47
Compound (SMILES): c1ccc(-c2c[nH]nc2-c2ccccn2)cc1
InChIKey: UHWVHVREMRVAPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: OZHWKCSDZSJHKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.49, ALogP 2.9, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(F)cc2F)C[C@@H]1C(=O)O
InChIKey: YXCFBMNNFYPYHM-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity (affinity state 1) for Cholecystokinin type B receptor, was determined using CHO cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 622.67, ALogP 4.78, HBA 6, HBD 3, PSA 124.2, QED 0.33
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: WYDBLLMRZLYJNI-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity (affinity state 1) for Cholecystokinin type B receptor, was determined using CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 655.58, ALogP 5.81, HBA 6, HBD 3, PSA 124.2, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)O
InChIKey: YLMFCHMPSNYJTO-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity (affinity state 1) for Cholecystokinin type B receptor, was determined using CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 631.69, ALogP 4.41, HBA 8, HBD 3, PSA 167.34, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: HEAUFJZALFKPBA-JPQUDPSNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1133.34
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)cc1
InChIKey: ZNEAEMOGRAJFJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc(Cn2cc(-c3ccnc4ccccc34)c(-c3ccccn3)n2)cc1
InChIKey: OUGRNXPVTYJQNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 362.44, ALogP 5.21, HBA 4, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: HNHFGJRWYYEILT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-RMKNXTFCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1
InChIKey: MMUQVFDMUDOFSH-UCPUOCAQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M2 using [3H]-QNB as radioligand from rat heart tissue
Measurement: Kd = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 427.28, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LECUUDCCVOYUHG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in rat cortical membrane.
Measurement: Ki = 88.55 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: GFBKORZTTCHDGY-UWVJOHFNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.64, ALogP 3.47, HBA 5, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21
InChIKey: QHYRELLXJDJBHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
InChIKey: PLIGPBGDXASWPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.45, ALogP 4.25, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: VNWSJGQXBGKBED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity against 5-hydroxytryptamine 1F receptor in CHO cells using [3H]5-HT radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
InChIKey: JDOMSHIFFAUNHK-FZTIRJJLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from near-term pregnant rhesus monkey
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 742.92, ALogP 1.52, HBA 8, HBD 4, PSA 186.61, QED 0.3
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter
Measurement: Ki = 277.66 nM (pChEMBL 6.559999942779541)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCCCOC(=O)c1ccc(N)cc1
InChIKey: IUWVALYLNVXWKX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 193.25, ALogP 2.23, HBA 3, HBD 1, PSA 52.32, QED 0.45
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: FQCPPVRJPILDIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 activator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15078
Assay: Inhibition of Cdk5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.28, ALogP 4.42, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12
InChIKey: LVPYVYFMCKYFCZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) in absence of 0.1% Triton
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.41, ALogP 4.8, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: UJELDYRUBKQNKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity against 5-hydroxytryptamine 1F receptor in CHO using [3H]5-HT radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 1, PSA 45.47, QED 0.81
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIKey: ZMISODWVFHHWNR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.37, ALogP 2.92, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIKey: PBBGIYKMAVNTAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity against 5-hydroxytryptamine 1F receptor in CHO cells using [3H]5-HT radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.55, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIKey: OVDROBGSEQOKQB-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane using [3H]DOB radioligand
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 370.47, ALogP 2.71, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: FGPJTMCJNPRZGF-JXMROGBWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.31, ALogP 2.39, HBA 4, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: YQHMWTPYORBCMF-ZZXKWVIFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: PSYVAIWGYVDYHN-FNORWQNLSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 42270 nM (pChEMBL 4.369999885559082)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(F)c2)cc1
InChIKey: LPYYOHCTDGHYSI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-FPOVZHCZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-NSTWBPGMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity towards rat kidney V2 receptor was determined using [3H]arginine vasopressin as radioligand
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estradiol and NAD+ by scintillation counting method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(O)COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: DSRSEEYZGWTODH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.44, ALogP 5.79, HBA 6, HBD 1, PSA 98.59, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: MIAHOWFGIYZPJD-JNXKOWIVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 740.95, ALogP 3.08, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Binding affinity to COX1 in sheep seminal vesicle
Measurement: Kd = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-CTNGQTDRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin) Ser362, Ser205, Gly128, Lys207, Asp177, Hie84, Arg120, Ile51, Lys367 residues
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ZIAICQQANCNQNU-JLHYYAGUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 411.52, ALogP 3.57, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-RXVVDRJESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory activity against recombinant human Beta-secretase 1
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: XPKURONBKQLLCO-NNEDNOOKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from near-term pregnant rhesus monkey
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 780.97, ALogP 1.98, HBA 7, HBD 4, PSA 167.26, QED 0.3
Compound (SMILES): O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QHUWIYRYNYUDLJ-CDTCBKJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2221.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(SC#N)cc2-c2ccc(F)cc2)cc1
InChIKey: YSDXJYVHLQVWIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 372.45, ALogP 4.46, HBA 4, HBD 1, PSA 73.72, QED 0.54
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CLRFYTGANQZOBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against radioligand [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): CCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: SNXKDZFMTKWNNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 313.49, ALogP 3.29, HBA 6, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: XOVPCPRZRHQFBI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.4, ALogP 3.17, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): CCCSc1nsnc1OC1CN2CCC1C2
InChIKey: LEVQETFXKSZNCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 271.41, ALogP 2.12, HBA 6, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: VRVIZJNFYYAUKC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]vasopressin from vasopressin V2 receptor in rat kidney tissue
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.46, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIKey: MJZJYWCQPMNPRM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 394.69, ALogP 3.03, HBA 7, HBD 2, PSA 98.46, QED 0.57
Compound (SMILES): C=CC[C@@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-ZYOSVBKOSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was tested for inhibition of cathepsin G with a pre-incubation time of 15 min
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-GNXJLENFSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was tested for inhibition of cathepsin G with a pre-incubation time of 15 min.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCC(C)(C)C1
InChIKey: XBELINVRDYBWOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was tested on Dopamine receptor D2 using radioligand [3H]spiroperidol
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Oc1nc(-c2ccccc2)nc2ccccc12
InChIKey: VDULOAUXSMYUMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to 1166 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in auto-PARsylation incubated for 90 mins in presence of bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCCSc1nsnc1OC1CN2CCCC1C2
InChIKey: XZSKFNOPUAZERB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 285.44, ALogP 2.51, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3C
InChIKey: HMBHRMFLDKKSCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1C2CCC1CC(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: USTUNSNQMDWSMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 371.47, ALogP 5.33, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: JHBWYQRKOUBPCA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: AJVKXNXJKJUXAE-LPWJYYESSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant SAHH
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 269.24, ALogP -1.42, HBA 8, HBD 4, PSA 130.31, QED 0.47
Compound (SMILES): OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: OZHWKCSDZSJHKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 332.49, ALogP 2.9, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(F)cc2F)C[C@@H]1C(=O)O
InChIKey: YXCFBMNNFYPYHM-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity (affinity state 2) for Cholecystokinin type B receptor, was determined using CHO cells
Measurement: Ki = 324.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 622.67, ALogP 4.78, HBA 6, HBD 3, PSA 124.2, QED 0.33
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: WYDBLLMRZLYJNI-SCKNRWAGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity (affinity state 2) for Cholecystokinin type B receptor, was determined using CHO cells
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 655.58, ALogP 5.81, HBA 6, HBD 3, PSA 124.2, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)O
InChIKey: YLMFCHMPSNYJTO-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity (affinity state 2) for Cholecystokinin type B receptor, was determined using CHO cells
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 631.69, ALogP 4.41, HBA 8, HBD 3, PSA 167.34, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: HEAUFJZALFKPBA-JPQUDPSNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human Tachykinin receptor 2
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1133.34
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: HNHFGJRWYYEILT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Concentration required for 50% Inhibition of activity against Yersinia Protein-tyrosine phosphatase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-RMKNXTFCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1
InChIKey: MMUQVFDMUDOFSH-UCPUOCAQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M4 using [3H]QNB as radioligand from rat heart tissue
Measurement: Kd = 0.356 nM (pChEMBL 9.449999809265137)
Descriptors: MW 427.28, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LECUUDCCVOYUHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 124.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: GFBKORZTTCHDGY-UWVJOHFNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.64, ALogP 3.47, HBA 5, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21
InChIKey: QHYRELLXJDJBHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
InChIKey: PLIGPBGDXASWPX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.45, ALogP 4.25, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: VNWSJGQXBGKBED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane using [3H]DOB radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
InChIKey: JDOMSHIFFAUNHK-FZTIRJJLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 742.92, ALogP 1.52, HBA 8, HBD 4, PSA 186.61, QED 0.3
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- 5-HT uptake in Serotonin transporter using serotonin uptake assay in rat midbrain tissue
Measurement: Ki = 1537.14 nM (pChEMBL 5.809999942779541)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCCCOC(=O)c1ccc(N)cc1
InChIKey: IUWVALYLNVXWKX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 193.25, ALogP 2.23, HBA 3, HBD 1, PSA 52.32, QED 0.45
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: FQCPPVRJPILDIK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 277.28, ALogP 4.42, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12
InChIKey: LVPYVYFMCKYFCZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.41, ALogP 4.8, HBA 3, HBD 3, PSA 77.76, QED 0.58